============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. PHE 11 1.000 3.733 0.207 73.680 -99.200 -91.000 HIS 19 0.900 12.997 -10.024 78.940 -99.200 -91.000 TYR 36 0.840 -5.051 7.900 79.962 -99.200 -91.000 TYR 52 0.840 2.198 -9.314 88.250 -99.200 -91.000 PHE 54 1.000 -2.175 -4.112 90.222 -99.200 -91.000 HIS 56 0.900 -5.990 0.415 92.276 -99.200 -91.000 PHE 69 1.000 10.481 1.649 97.345 -99.200 -91.000 TYR 72 0.840 5.483 -6.669 97.675 -99.200 -91.000 HIS 79 0.900 9.185 6.734 88.062 -99.200 -91.000 HIS 85 0.900 -4.843 14.024 77.853 -99.200 -91.000 PHE 96 1.000 1.575 18.429 81.967 -99.200 -91.000 TYR 105 0.840 10.389 15.612 96.517 -99.200 -91.000 TYR 114 0.840 14.339 -0.507 100.397 -99.200 -91.000 TRP 115 1.040 21.120 3.403 98.629 -99.200 -91.000 TRP6 115 1.020 22.171 5.456 99.159 -99.200 -91.000 PHE 126 1.000 17.525 0.552 95.690 -99.200 -91.000 PHE 128 1.000 14.330 5.737 91.428 -99.200 -91.000 HIS 129 0.900 16.684 1.374 84.000 -99.200 -91.000 HIS 130 0.900 13.301 8.999 85.454 -99.200 -91.000 TYR 137 0.840 19.079 13.377 74.676 -99.200 -91.000 HIS 142 0.900 13.487 16.922 57.187 -99.200 -91.000 PHE 155 1.000 17.537 13.705 69.739 -99.200 -91.000 TYR 161 0.840 18.150 16.322 79.638 -99.200 -91.000 TYR 167 0.840 5.434 12.880 77.811 -99.200 -91.000 HIS 176 0.900 17.539 18.526 84.237 -99.200 -91.000 TRP 181 1.040 16.539 12.488 95.795 -99.200 -91.000 TRP6 181 1.020 15.752 14.688 95.391 -99.200 -91.000 TYR 185 0.840 19.558 13.991 99.295 -99.200 -91.000 TYR 198 0.840 7.940 -0.870 65.914 -99.200 -91.000 TYR 201 0.840 -0.120 -7.422 75.061 -99.200 -91.000 HIS 202 0.900 2.061 1.996 70.709 -99.200 -91.000 PHE 203 1.000 -4.517 1.608 76.094 -99.200 -91.000 TYR 224 0.840 -1.726 13.432 60.999 -99.200 -91.000 TRP 233 1.040 8.958 4.822 64.002 -99.200 -91.000 TRP6 233 1.020 7.128 5.260 65.436 -99.200 -91.000 TYR 235 0.840 8.635 -5.770 68.291 -99.200 -91.000 HIS 239 0.900 12.371 0.993 76.110 -99.200 -91.000 HIS 244 0.900 16.469 -8.739 83.147 -99.200 -91.000 TYR 256 0.840 24.097 2.700 80.365 -99.200 -91.000 HIS 261 0.900 21.522 0.044 66.750 -99.200 -91.000 PHE 271 1.000 2.693 5.301 50.557 -99.200 -91.000 TYR 287 0.840 -5.538 -3.668 53.312 -99.200 -91.000 TYR 293 0.840 -2.112 17.224 52.707 -99.200 -91.000 HIS 300 0.900 6.264 19.278 63.091 -99.200 -91.000 TYR 304 0.840 11.704 13.808 68.642 -99.200 -91.000 TRP 317 1.040 19.610 -3.988 73.769 -99.200 -91.000 TRP6 317 1.020 18.999 -2.189 72.363 -99.200 -91.000 PHE 323 1.000 9.299 0.711 60.725 -99.200 -91.000 TRP 333 1.040 0.028 -8.844 69.785 -99.200 -91.000 TRP6 333 1.020 -1.469 -7.229 70.647 -99.200 -91.000 TYR 334 0.840 -2.097 -3.616 67.288 -99.200 -91.000 TRP 340 1.040 -5.054 -5.839 74.780 -99.200 -91.000 TRP6 340 1.020 -4.446 -3.802 73.758 -99.200 -91.000 TYR 349 0.840 -9.087 -0.040 79.136 -99.200 -91.000 TRP 352 1.040 -10.226 -3.962 88.834 -99.200 -91.000 TRP6 352 1.020 -8.408 -3.926 90.352 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g1aC1 MET 1 HA 0.05 -0.05 0.22 -0.75 4.52 3.99 1g1aC1 MET 1 HB2 0.04 0.03 0.02 -0.04 2.15 2.19 1g1aC1 MET 1 HB3 0.04 -0.08 0.02 -0.04 2.03 1.98 1g1aC1 MET 1 HG2 0.03 -0.04 -0.55 -0.04 2.63 2.03 1g1aC1 MET 1 HG3 0.04 0.03 -0.09 -0.04 2.56 2.50 1g1aC1 MET 1 HE3 0.00 0.06 -0.07 -0.04 2.10 2.06 1g1aC1 LYS 2 H 0.06 0.15 0.14 -0.55 8.42 8.22 1g1aC1 LYS 2 HA 0.02 0.17 0.80 -0.75 4.32 4.56 1g1aC1 LYS 2 HB2 0.06 0.04 0.06 -0.04 1.87 1.99 1g1aC1 LYS 2 HB3 0.07 -0.01 0.19 -0.04 1.79 2.01 1g1aC1 LYS 2 HG2 0.09 0.25 -0.13 -0.04 1.46 1.63 1g1aC1 LYS 2 HG3 -0.01 -0.13 -0.30 -0.04 1.46 0.98 1g1aC1 LYS 2 HD2 0.01 0.03 -0.21 -0.04 1.69 1.48 1g1aC1 LYS 2 HD3 0.07 0.03 -0.11 -0.04 1.68 1.64 1g1aC1 LYS 2 HE2 0.13 0.03 -0.17 -0.04 2.99 2.94 1g1aC1 LYS 2 HE3 -0.12 -0.13 -0.27 -0.04 2.99 2.44 1g1aC1 ILE 3 H -0.02 0.64 0.29 -0.55 8.25 8.62 1g1aC1 ILE 3 HA -0.05 0.20 1.01 -0.75 4.18 4.58 1g1aC1 ILE 3 HB -0.03 -0.02 0.10 -0.04 1.89 1.90 1g1aC1 ILE 3 HG12 -0.00 0.03 -0.29 -0.04 1.49 1.19 1g1aC1 ILE 3 HG13 0.02 0.16 -0.23 -0.04 1.21 1.12 1g1aC1 ILE 3 HG23 -0.06 -0.03 -0.31 -0.04 0.93 0.48 1g1aC1 ILE 3 HD13 0.08 -0.02 -0.13 -0.04 0.88 0.78 1g1aC1 LEU 4 H -0.14 0.87 0.43 -0.55 8.37 8.98 1g1aC1 LEU 4 HA -0.23 0.14 0.86 -0.75 4.35 4.37 1g1aC1 LEU 4 HB2 -0.37 0.05 0.08 -0.04 1.64 1.35 1g1aC1 LEU 4 HB3 -0.33 0.01 0.22 -0.04 1.64 1.49 1g1aC1 LEU 4 HG -0.35 0.04 0.01 -0.04 1.64 1.30 1g1aC1 LEU 4 HD13 -1.00 0.01 -0.11 -0.04 0.93 -0.22 1g1aC1 LEU 4 HD23 -0.23 -0.03 -0.31 -0.04 0.89 0.28 1g1aC1 ILE 5 H -0.16 0.64 0.41 -0.55 8.25 8.60 1g1aC1 ILE 5 HA -0.13 0.34 1.22 -0.75 4.18 4.87 1g1aC1 ILE 5 HB -0.06 -0.07 0.05 -0.04 1.89 1.77 1g1aC1 ILE 5 HG12 -0.10 0.03 -0.21 -0.04 1.49 1.17 1g1aC1 ILE 5 HG13 -0.09 0.13 -0.38 -0.04 1.21 0.83 1g1aC1 ILE 5 HG23 -0.09 -0.03 -0.19 -0.04 0.93 0.58 1g1aC1 ILE 5 HD13 -0.05 -0.00 -0.17 -0.04 0.88 0.61 1g1aC1 THR 6 H -0.06 0.58 0.48 -0.55 8.28 8.74 1g1aC1 THR 6 HA -0.01 0.35 1.12 -0.75 4.39 5.09 1g1aC1 THR 6 HB 0.09 -0.06 0.20 -0.04 4.32 4.51 1g1aC1 THR 6 HG23 0.01 0.07 -0.02 -0.04 1.22 1.24 1g1aC1 GLY 7 H 0.02 0.49 0.41 -0.55 8.43 8.80 1g1aC1 GLY 7 HA2 0.00 -0.08 0.37 -0.51 4.01 3.80 1g1aC1 GLY 7 HA3 -0.03 0.09 0.33 -0.51 4.01 3.89 1g1aC1 GLY 8 H 0.02 0.26 -0.34 -0.55 8.43 7.82 1g1aC1 GLY 8 HA2 -0.04 0.11 0.11 -0.51 4.01 3.69 1g1aC1 GLY 8 HA3 0.04 0.15 0.07 -0.51 4.01 3.76 1g1aC1 ALA 9 H 0.04 -0.04 -0.43 -0.55 8.40 7.43 1g1aC1 ALA 9 HA -0.02 0.31 0.57 -0.75 4.34 4.45 1g1aC1 ALA 9 HB3 -0.01 -0.05 -0.08 -0.04 1.41 1.23 1g1aC1 GLY 10 H -0.02 0.30 -0.54 -0.55 8.43 7.63 1g1aC1 GLY 10 HA2 0.02 0.29 0.61 -0.51 4.01 4.42 1g1aC1 GLY 10 HA3 -0.01 -0.03 0.27 -0.51 4.01 3.73 1g1aC1 PHE 11 H 0.16 0.11 0.13 -0.55 8.34 8.19 1g1aC1 PHE 11 HA 0.03 0.26 0.33 -0.75 4.62 4.49 1g1aC1 PHE 11 HB2 0.08 0.05 0.15 -0.04 3.15 3.39 1g1aC1 PHE 11 HB3 -0.03 -0.13 0.18 -0.04 3.06 3.03 1g1aC1 PHE 11 HD2 -0.06 0.07 -0.18 -0.04 7.28 7.07 1g1aC1 PHE 11 HE2 -0.31 0.11 -0.37 -0.04 7.38 6.78 1g1aC1 PHE 11 HZ -0.42 -0.16 -0.48 -0.04 7.32 6.21 1g1aC1 ILE 12 H -0.12 0.07 -0.02 -0.55 8.25 7.62 1g1aC1 ILE 12 HA -0.63 0.12 0.43 -0.75 4.18 3.34 1g1aC1 ILE 12 HB -0.19 0.02 -0.01 -0.04 1.89 1.67 1g1aC1 ILE 12 HG12 -0.45 0.01 -0.05 -0.04 1.49 0.96 1g1aC1 ILE 12 HG13 -0.20 -0.11 0.02 -0.04 1.21 0.88 1g1aC1 ILE 12 HG23 -0.34 0.02 -0.14 -0.04 0.93 0.44 1g1aC1 ILE 12 HD13 0.07 0.02 -0.04 -0.04 0.88 0.89 1g1aC1 GLY 13 H -0.13 -0.02 -0.31 -0.55 8.43 7.42 1g1aC1 GLY 13 HA2 -0.16 0.06 0.23 -0.51 4.01 3.63 1g1aC1 GLY 13 HA3 -0.10 0.22 0.19 -0.51 4.01 3.80 1g1aC1 SER 14 H -0.12 0.63 -0.38 -0.55 8.46 8.05 1g1aC1 SER 14 HA -0.13 0.12 0.39 -0.75 4.49 4.11 1g1aC1 SER 14 HB2 -0.26 0.02 -0.09 -0.04 3.95 3.58 1g1aC1 SER 14 HB3 -0.10 -0.01 -0.08 -0.04 3.93 3.70 1g1aC1 ALA 15 H -0.28 0.25 -0.41 -0.55 8.40 7.42 1g1aC1 ALA 15 HA -0.23 0.05 0.36 -0.75 4.34 3.76 1g1aC1 ALA 15 HB3 -0.34 0.01 -0.01 -0.04 1.41 1.03 1g1aC1 VAL 16 H -0.21 0.45 -0.26 -0.55 8.24 7.67 1g1aC1 VAL 16 HA -0.13 0.02 0.40 -0.75 4.13 3.66 1g1aC1 VAL 16 HB -0.15 0.11 0.10 -0.04 2.12 2.14 1g1aC1 VAL 16 HG13 -0.10 0.00 -0.21 -0.04 0.97 0.62 1g1aC1 VAL 16 HG23 -0.27 0.02 -0.08 -0.04 0.95 0.58 1g1aC1 VAL 17 H -0.11 0.56 -0.07 -0.55 8.24 8.07 1g1aC1 VAL 17 HA -0.04 0.05 0.32 -0.75 4.13 3.71 1g1aC1 VAL 17 HB -0.10 0.09 0.12 -0.04 2.12 2.19 1g1aC1 VAL 17 HG13 -0.02 -0.00 -0.20 -0.04 0.97 0.71 1g1aC1 VAL 17 HG23 0.01 0.02 -0.05 -0.04 0.95 0.89 1g1aC1 ARG 18 H -0.14 0.66 -0.08 -0.55 8.46 8.35 1g1aC1 ARG 18 HA -0.13 0.01 0.32 -0.75 4.34 3.79 1g1aC1 ARG 18 HB2 -0.13 0.05 0.09 -0.04 1.90 1.86 1g1aC1 ARG 18 HB3 -0.09 -0.05 -0.03 -0.04 1.80 1.59 1g1aC1 ARG 18 HG2 -0.18 -0.08 -0.00 -0.04 1.67 1.37 1g1aC1 ARG 18 HG3 -0.23 0.19 0.07 -0.04 1.67 1.65 1g1aC1 ARG 18 HD2 -0.10 -0.05 -0.05 -0.04 3.22 2.97 1g1aC1 ARG 18 HD3 -0.33 0.12 -0.01 -0.04 3.22 2.97 1g1aC1 HIS 19 H -0.02 0.41 -0.49 -0.55 8.41 7.77 1g1aC1 HIS 19 HA -0.10 -0.01 0.36 -0.75 4.63 4.12 1g1aC1 HIS 19 HB2 -0.12 -0.04 0.06 -0.04 3.26 3.12 1g1aC1 HIS 19 HB3 -0.15 0.17 0.09 -0.04 3.20 3.27 1g1aC1 HIS 19 HD2 -0.28 0.02 -0.22 -0.04 6.97 6.46 1g1aC1 HIS 19 HE1 -0.02 0.00 -0.04 -0.04 7.75 7.65 1g1aC1 ILE 20 H -0.09 0.48 -0.14 -0.55 8.25 7.95 1g1aC1 ILE 20 HA -0.41 0.01 0.38 -0.75 4.18 3.40 1g1aC1 ILE 20 HB -0.07 0.05 0.03 -0.04 1.89 1.85 1g1aC1 ILE 20 HG12 -0.20 -0.03 -0.07 -0.04 1.49 1.15 1g1aC1 ILE 20 HG13 -0.09 0.05 -0.01 -0.04 1.21 1.12 1g1aC1 ILE 20 HG23 -0.06 0.02 -0.30 -0.04 0.93 0.55 1g1aC1 ILE 20 HD13 -0.00 -0.03 -0.17 -0.04 0.88 0.64 1g1aC1 ILE 21 H -0.11 0.41 -0.19 -0.55 8.25 7.82 1g1aC1 ILE 21 HA -0.06 0.19 0.47 -0.75 4.18 4.03 1g1aC1 ILE 21 HB -0.09 -0.00 0.09 -0.04 1.89 1.84 1g1aC1 ILE 21 HG12 -0.04 0.12 -0.03 -0.04 1.49 1.50 1g1aC1 ILE 21 HG13 -0.08 -0.09 -0.09 -0.04 1.21 0.91 1g1aC1 ILE 21 HG23 -0.05 -0.02 -0.05 -0.04 0.93 0.77 1g1aC1 ILE 21 HD13 0.05 0.01 -0.17 -0.04 0.88 0.74 1g1aC1 LYS 22 H -0.12 0.50 -0.07 -0.55 8.42 8.17 1g1aC1 LYS 22 HA -0.07 0.08 0.57 -0.75 4.32 4.14 1g1aC1 LYS 22 HB2 -0.08 0.05 0.12 -0.04 1.87 1.92 1g1aC1 LYS 22 HB3 -0.05 -0.09 0.03 -0.04 1.79 1.65 1g1aC1 LYS 22 HG2 -0.04 -0.03 0.02 -0.04 1.46 1.37 1g1aC1 LYS 22 HG3 -0.07 0.06 0.09 -0.04 1.46 1.50 1g1aC1 LYS 22 HD2 -0.03 -0.02 -0.08 -0.04 1.69 1.51 1g1aC1 LYS 22 HD3 -0.02 -0.05 -0.02 -0.04 1.68 1.55 1g1aC1 LYS 22 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.94 1g1aC1 LYS 22 HE3 -0.05 -0.01 -0.05 -0.04 2.99 2.84 1g1aC1 ASN 23 H -0.29 0.59 -0.11 -0.55 8.53 8.16 1g1aC1 ASN 23 HA -0.11 0.24 1.12 -0.75 4.76 5.25 1g1aC1 ASN 23 HB2 -0.52 0.03 0.06 -0.04 2.88 2.41 1g1aC1 ASN 23 HB3 -0.10 -0.07 0.15 -0.04 2.79 2.72 1g1aC1 ASN 23 HD21 0.08 -0.10 -0.05 -0.04 7.03 6.92 1g1aC1 ASN 23 HD22 -0.00 0.03 0.02 -0.04 7.74 7.74 1g1aC1 THR 24 H -0.18 0.45 -0.10 -0.55 8.28 7.90 1g1aC1 THR 24 HA -0.08 0.16 0.89 -0.75 4.39 4.60 1g1aC1 THR 24 HB -0.02 -0.15 0.20 -0.04 4.32 4.31 1g1aC1 THR 24 HG23 -0.64 0.01 -0.23 -0.04 1.22 0.32 1g1aC1 GLN 25 H 0.01 0.08 0.18 -0.55 8.47 8.20 1g1aC1 GLN 25 HA -0.00 0.14 0.68 -0.75 4.36 4.42 1g1aC1 GLN 25 HB2 0.03 0.00 0.09 -0.04 2.15 2.23 1g1aC1 GLN 25 HB3 0.02 0.01 0.10 -0.04 2.02 2.10 1g1aC1 GLN 25 HG2 0.01 -0.04 -0.00 -0.04 2.40 2.33 1g1aC1 GLN 25 HG3 0.02 -0.02 0.02 -0.04 2.39 2.37 1g1aC1 GLN 25 HE21 -0.00 -0.04 -0.04 -0.04 6.97 6.85 1g1aC1 GLN 25 HE22 -0.01 0.14 -0.18 -0.04 7.69 7.61 1g1aC1 ASP 26 H 0.02 -0.12 -0.06 -0.55 8.40 7.69 1g1aC1 ASP 26 HA 0.03 0.20 0.47 -0.75 4.63 4.58 1g1aC1 ASP 26 HB2 0.04 -0.12 0.00 -0.04 2.71 2.59 1g1aC1 ASP 26 HB3 0.05 0.20 0.15 -0.04 2.70 3.06 1g1aC1 THR 27 H 0.03 0.53 0.34 -0.55 8.28 8.63 1g1aC1 THR 27 HA 0.03 0.22 0.94 -0.75 4.39 4.82 1g1aC1 THR 27 HB 0.04 0.03 0.11 -0.04 4.32 4.45 1g1aC1 THR 27 HG23 0.03 -0.00 -0.05 -0.04 1.22 1.16 1g1aC1 VAL 28 H 0.03 0.74 0.36 -0.55 8.24 8.83 1g1aC1 VAL 28 HA -0.05 0.18 0.93 -0.75 4.13 4.43 1g1aC1 VAL 28 HB -0.01 0.07 -0.06 -0.04 2.12 2.08 1g1aC1 VAL 28 HG13 0.10 -0.01 -0.10 -0.04 0.97 0.92 1g1aC1 VAL 28 HG23 -0.00 -0.04 -0.25 -0.04 0.95 0.61 1g1aC1 VAL 29 H -0.19 0.50 0.26 -0.55 8.24 8.26 1g1aC1 VAL 29 HA -0.39 0.22 0.97 -0.75 4.13 4.18 1g1aC1 VAL 29 HB -0.78 0.08 -0.06 -0.04 2.12 1.33 1g1aC1 VAL 29 HG13 -0.40 -0.01 0.02 -0.04 0.97 0.53 1g1aC1 VAL 29 HG23 -0.95 -0.02 -0.23 -0.04 0.95 -0.30 1g1aC1 ASN 30 H -0.30 0.90 0.35 -0.55 8.53 8.93 1g1aC1 ASN 30 HA -0.07 0.21 0.92 -0.75 4.76 5.07 1g1aC1 ASN 30 HB2 0.14 0.06 -0.05 -0.04 2.88 2.99 1g1aC1 ASN 30 HB3 0.07 0.09 0.15 -0.04 2.79 3.06 1g1aC1 ASN 30 HD21 0.18 -0.22 -0.37 -0.04 7.03 6.59 1g1aC1 ASN 30 HD22 0.36 0.14 -0.19 -0.04 7.74 8.01 1g1aC1 ILE 31 H -0.08 0.84 0.46 -0.55 8.25 8.92 1g1aC1 ILE 31 HA -0.16 0.34 0.96 -0.75 4.18 4.57 1g1aC1 ILE 31 HB -0.06 -0.07 0.18 -0.04 1.89 1.90 1g1aC1 ILE 31 HG12 -0.17 0.04 -0.16 -0.04 1.49 1.15 1g1aC1 ILE 31 HG13 -0.19 0.11 -0.11 -0.04 1.21 0.97 1g1aC1 ILE 31 HG23 -0.05 -0.02 -0.19 -0.04 0.93 0.63 1g1aC1 ILE 31 HD13 -0.10 0.00 -0.12 -0.04 0.88 0.62 1g1aC1 ASP 32 H -0.06 0.69 0.38 -0.55 8.40 8.86 1g1aC1 ASP 32 HA 0.05 -0.04 0.87 -0.75 4.63 4.76 1g1aC1 ASP 32 HB2 0.17 -0.03 -0.31 -0.04 2.71 2.51 1g1aC1 ASP 32 HB3 0.38 0.16 -0.01 -0.04 2.70 3.19 1g1aC1 LYS 33 H 0.04 0.03 0.19 -0.55 8.42 8.12 1g1aC1 LYS 33 HA 0.02 0.20 0.58 -0.75 4.32 4.37 1g1aC1 LYS 33 HB2 -0.02 0.06 -0.07 -0.04 1.87 1.80 1g1aC1 LYS 33 HB3 -0.01 0.04 -0.05 -0.04 1.79 1.73 1g1aC1 LYS 33 HG2 0.02 -0.13 -0.01 -0.04 1.46 1.30 1g1aC1 LYS 33 HG3 0.04 0.06 -0.44 -0.04 1.46 1.07 1g1aC1 LYS 33 HD2 0.02 -0.09 0.01 -0.04 1.69 1.59 1g1aC1 LYS 33 HD3 0.04 -0.04 -0.04 -0.04 1.68 1.59 1g1aC1 LYS 33 HE2 0.04 0.10 -0.08 -0.04 2.99 3.00 1g1aC1 LYS 33 HE3 0.01 0.00 -0.04 -0.04 2.99 2.91 1g1aC1 LEU 34 H 0.09 -0.12 -0.33 -0.55 8.37 7.46 1g1aC1 LEU 34 HA -0.01 -0.12 0.30 -0.75 4.35 3.76 1g1aC1 LEU 34 HB2 -0.03 0.20 -0.09 -0.04 1.64 1.68 1g1aC1 LEU 34 HB3 -0.18 0.09 0.05 -0.04 1.64 1.56 1g1aC1 LEU 34 HG 0.20 0.02 -0.29 -0.04 1.64 1.53 1g1aC1 LEU 34 HD13 -0.76 0.03 -0.10 -0.04 0.93 0.05 1g1aC1 LEU 34 HD23 -0.16 -0.03 -0.13 -0.04 0.89 0.54 1g1aC1 THR 35 H -0.06 -0.11 -0.01 -0.55 8.28 7.54 1g1aC1 THR 35 HA 0.02 0.28 0.56 -0.75 4.39 4.50 1g1aC1 THR 35 HB -0.06 -0.02 0.21 -0.04 4.32 4.42 1g1aC1 THR 35 HG23 -0.00 0.01 -0.02 -0.04 1.22 1.16 1g1aC1 TYR 36 H 0.16 0.13 0.15 -0.55 8.29 8.18 1g1aC1 TYR 36 HA 0.12 0.20 0.42 -0.75 4.56 4.55 1g1aC1 TYR 36 HB2 0.12 0.10 0.09 -0.04 3.06 3.33 1g1aC1 TYR 36 HB3 0.04 0.03 0.16 -0.04 2.98 3.17 1g1aC1 TYR 36 HD2 0.01 0.07 -0.12 -0.04 7.15 7.06 1g1aC1 TYR 36 HE2 -0.04 -0.01 -0.01 -0.04 6.85 6.75 1g1aC1 ALA 37 H -1.02 -0.15 -0.49 -0.55 8.40 6.20 1g1aC1 ALA 37 HA -0.59 0.21 0.58 -0.75 4.34 3.78 1g1aC1 ALA 37 HB3 -0.61 -0.05 0.05 -0.04 1.41 0.77 1g1aC1 GLY 38 H -0.10 0.33 -0.27 -0.55 8.43 7.85 1g1aC1 GLY 38 HA2 0.01 0.16 0.40 -0.51 4.01 4.07 1g1aC1 GLY 38 HA3 -0.01 -0.17 0.20 -0.51 4.01 3.52 1g1aC1 ASN 39 H 0.10 0.55 0.15 -0.55 8.53 8.79 1g1aC1 ASN 39 HA 0.23 0.17 0.64 -0.75 4.76 5.05 1g1aC1 ASN 39 HB2 0.39 0.16 -0.29 -0.04 2.88 3.10 1g1aC1 ASN 39 HB3 0.39 -0.02 0.11 -0.04 2.79 3.23 1g1aC1 ASN 39 HD21 -0.66 0.01 -0.06 -0.04 7.03 6.29 1g1aC1 ASN 39 HD22 -0.49 0.05 -0.07 -0.04 7.74 7.19 1g1aC1 LEU 40 H -0.06 0.29 0.09 -0.55 8.37 8.15 1g1aC1 LEU 40 HA -0.11 0.10 0.43 -0.75 4.35 4.00 1g1aC1 LEU 40 HB2 -0.10 0.03 0.10 -0.04 1.64 1.62 1g1aC1 LEU 40 HB3 -0.12 0.07 0.05 -0.04 1.64 1.60 1g1aC1 LEU 40 HG -0.43 -0.02 0.01 -0.04 1.64 1.17 1g1aC1 LEU 40 HD13 -0.44 0.00 -0.01 -0.04 0.93 0.44 1g1aC1 LEU 40 HD23 -0.68 0.01 -0.07 -0.04 0.89 0.10 1g1aC1 GLU 41 H 0.11 0.13 -0.27 -0.55 8.60 8.03 1g1aC1 GLU 41 HA 0.12 0.11 0.42 -0.75 4.29 4.19 1g1aC1 GLU 41 HB2 0.21 -0.01 0.01 -0.04 2.09 2.26 1g1aC1 GLU 41 HB3 0.34 0.02 -0.02 -0.04 1.99 2.29 1g1aC1 GLU 41 HG2 0.10 0.04 0.01 -0.04 2.34 2.45 1g1aC1 GLU 41 HG3 0.09 0.04 0.04 -0.04 2.34 2.47 1g1aC1 SER 42 H 0.25 0.34 -0.35 -0.55 8.46 8.16 1g1aC1 SER 42 HA 0.04 0.06 0.39 -0.75 4.49 4.22 1g1aC1 SER 42 HB2 0.04 0.17 0.02 -0.04 3.95 4.14 1g1aC1 SER 42 HB3 -0.44 -0.01 0.05 -0.04 3.93 3.50 1g1aC1 LEU 43 H -0.02 0.36 -0.70 -0.55 8.37 7.47 1g1aC1 LEU 43 HA -0.21 0.22 0.83 -0.75 4.35 4.44 1g1aC1 LEU 43 HB2 -0.13 0.08 0.05 -0.04 1.64 1.61 1g1aC1 LEU 43 HB3 -0.28 -0.05 0.05 -0.04 1.64 1.32 1g1aC1 LEU 43 HG -0.12 -0.02 -0.23 -0.04 1.64 1.23 1g1aC1 LEU 43 HD13 -0.03 -0.00 -0.21 -0.04 0.93 0.65 1g1aC1 LEU 43 HD23 -0.20 0.05 -0.03 -0.04 0.89 0.67 1g1aC1 SER 44 H 0.01 0.32 -0.18 -0.55 8.46 8.07 1g1aC1 SER 44 HA -0.02 0.02 0.33 -0.75 4.49 4.06 1g1aC1 SER 44 HB2 0.05 -0.01 0.07 -0.04 3.95 4.02 1g1aC1 SER 44 HB3 0.08 -0.01 0.21 -0.04 3.93 4.18 1g1aC1 ASP 45 H -0.02 0.16 -0.27 -0.55 8.40 7.72 1g1aC1 ASP 45 HA -0.01 0.24 0.92 -0.75 4.63 5.02 1g1aC1 ASP 45 HB2 0.00 0.04 0.19 -0.04 2.71 2.90 1g1aC1 ASP 45 HB3 0.02 -0.01 0.03 -0.04 2.70 2.70 1g1aC1 ILE 46 H -0.12 0.15 -0.39 -0.55 8.25 7.35 1g1aC1 ILE 46 HA -0.11 0.18 0.80 -0.75 4.18 4.31 1g1aC1 ILE 46 HB -0.18 -0.08 -0.21 -0.04 1.89 1.38 1g1aC1 ILE 46 HG12 -0.16 -0.03 -0.08 -0.04 1.49 1.18 1g1aC1 ILE 46 HG13 -0.16 -0.01 0.03 -0.04 1.21 1.03 1g1aC1 ILE 46 HG23 -0.49 0.06 -0.19 -0.04 0.93 0.26 1g1aC1 ILE 46 HD13 -0.08 0.02 0.02 -0.04 0.88 0.80 1g1aC1 SER 47 H -0.17 0.18 0.09 -0.55 8.46 8.02 1g1aC1 SER 47 HA -0.42 0.09 0.25 -0.75 4.49 3.66 1g1aC1 SER 47 HB2 0.08 -0.02 0.05 -0.04 3.95 4.03 1g1aC1 SER 47 HB3 -0.13 -0.01 -0.03 -0.04 3.93 3.72 1g1aC1 GLU 48 H -0.02 0.04 -0.51 -0.55 8.60 7.57 1g1aC1 GLU 48 HA 0.08 0.17 0.69 -0.75 4.29 4.46 1g1aC1 GLU 48 HB2 0.01 -0.03 -0.02 -0.04 2.09 2.01 1g1aC1 GLU 48 HB3 0.03 0.01 -0.08 -0.04 1.99 1.90 1g1aC1 GLU 48 HG2 0.03 -0.02 -0.01 -0.04 2.34 2.29 1g1aC1 GLU 48 HG3 0.04 0.03 0.04 -0.04 2.34 2.41 1g1aC1 SER 49 H 0.01 0.36 -0.11 -0.55 8.46 8.17 1g1aC1 SER 49 HA 0.04 -0.00 0.44 -0.75 4.49 4.21 1g1aC1 SER 49 HB2 0.00 0.03 0.13 -0.04 3.95 4.08 1g1aC1 SER 49 HB3 0.05 0.15 0.13 -0.04 3.93 4.21 1g1aC1 ASN 50 H 0.05 0.13 0.23 -0.55 8.53 8.38 1g1aC1 ASN 50 HA 0.07 0.17 0.52 -0.75 4.76 4.77 1g1aC1 ASN 50 HB2 0.04 0.01 0.13 -0.04 2.88 3.03 1g1aC1 ASN 50 HB3 0.04 0.01 0.15 -0.04 2.79 2.95 1g1aC1 ASN 50 HD21 0.02 0.01 0.05 -0.04 7.03 7.07 1g1aC1 ASN 50 HD22 0.03 0.01 0.08 -0.04 7.74 7.82 1g1aC1 ARG 51 H 0.07 -0.02 -0.38 -0.55 8.46 7.57 1g1aC1 ARG 51 HA 0.06 0.17 0.65 -0.75 4.34 4.46 1g1aC1 ARG 51 HB2 0.04 -0.03 0.05 -0.04 1.90 1.92 1g1aC1 ARG 51 HB3 0.04 0.08 0.20 -0.04 1.80 2.07 1g1aC1 ARG 51 HG2 0.03 0.02 -0.03 -0.04 1.67 1.65 1g1aC1 ARG 51 HG3 0.03 -0.15 -0.05 -0.04 1.67 1.47 1g1aC1 ARG 51 HD2 0.01 0.25 -0.08 -0.04 3.22 3.37 1g1aC1 ARG 51 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.14 1g1aC1 TYR 52 H 0.17 0.46 -0.50 -0.55 8.29 7.87 1g1aC1 TYR 52 HA 0.00 0.27 1.06 -0.75 4.56 5.14 1g1aC1 TYR 52 HB2 -0.01 -0.04 -0.12 -0.04 3.06 2.85 1g1aC1 TYR 52 HB3 0.02 0.15 0.01 -0.04 2.98 3.11 1g1aC1 TYR 52 HD2 0.01 0.12 -0.14 -0.04 7.15 7.10 1g1aC1 TYR 52 HE2 0.03 -0.07 -0.13 -0.04 6.85 6.64 1g1aC1 ASN 53 H -0.53 0.53 0.37 -0.55 8.53 8.36 1g1aC1 ASN 53 HA -0.19 0.17 0.86 -0.75 4.76 4.85 1g1aC1 ASN 53 HB2 -0.18 0.01 0.04 -0.04 2.88 2.71 1g1aC1 ASN 53 HB3 -0.06 -0.05 -0.07 -0.04 2.79 2.58 1g1aC1 ASN 53 HD21 0.12 0.06 -0.14 -0.04 7.03 7.02 1g1aC1 ASN 53 HD22 0.12 -0.02 -0.26 -0.04 7.74 7.54 1g1aC1 PHE 54 H -0.01 0.24 0.16 -0.55 8.34 8.17 1g1aC1 PHE 54 HA -0.26 0.19 1.11 -0.75 4.62 4.91 1g1aC1 PHE 54 HB2 -0.00 0.02 -0.03 -0.04 3.15 3.09 1g1aC1 PHE 54 HB3 0.06 0.04 0.11 -0.04 3.06 3.22 1g1aC1 PHE 54 HD2 0.13 0.05 -0.04 -0.04 7.28 7.37 1g1aC1 PHE 54 HE2 0.08 -0.09 -0.09 -0.04 7.38 7.24 1g1aC1 PHE 54 HZ -0.05 -0.00 -0.09 -0.04 7.32 7.14 1g1aC1 GLU 55 H -0.57 0.78 0.29 -0.55 8.60 8.55 1g1aC1 GLU 55 HA -0.31 0.18 0.88 -0.75 4.29 4.28 1g1aC1 GLU 55 HB2 -0.25 -0.04 -0.00 -0.04 2.09 1.75 1g1aC1 GLU 55 HB3 -0.16 -0.03 -0.10 -0.04 1.99 1.66 1g1aC1 GLU 55 HG2 -0.22 -0.01 -0.44 -0.04 2.34 1.63 1g1aC1 GLU 55 HG3 -0.11 0.01 -0.17 -0.04 2.34 2.03 1g1aC1 HIS 56 H -0.27 0.23 0.04 -0.55 8.41 7.87 1g1aC1 HIS 56 HA -0.30 0.25 0.73 -0.75 4.63 4.56 1g1aC1 HIS 56 HB2 0.19 0.00 0.07 -0.04 3.26 3.48 1g1aC1 HIS 56 HB3 0.10 0.01 0.20 -0.04 3.20 3.48 1g1aC1 HIS 56 HD2 0.10 0.03 -0.09 -0.04 6.97 6.97 1g1aC1 HIS 56 HE1 0.22 -0.00 -0.02 -0.04 7.75 7.90 1g1aC1 ALA 57 H -0.13 0.27 0.07 -0.55 8.40 8.06 1g1aC1 ALA 57 HA -0.20 0.15 0.63 -0.75 4.34 4.17 1g1aC1 ALA 57 HB3 -0.08 0.03 -0.23 -0.04 1.41 1.09 1g1aC1 ASP 58 H -0.06 0.22 0.11 -0.55 8.40 8.12 1g1aC1 ASP 58 HA -0.01 0.06 0.78 -0.75 4.63 4.70 1g1aC1 ASP 58 HB2 -0.03 0.11 0.05 -0.04 2.71 2.81 1g1aC1 ASP 58 HB3 -0.02 0.02 0.14 -0.04 2.70 2.80 1g1aC1 ILE 59 H 0.02 0.12 0.10 -0.55 8.25 7.95 1g1aC1 ILE 59 HA 0.01 0.16 0.26 -0.75 4.18 3.86 1g1aC1 ILE 59 HB 0.01 0.15 0.04 -0.04 1.89 2.05 1g1aC1 ILE 59 HG12 0.06 -0.16 0.05 -0.04 1.49 1.40 1g1aC1 ILE 59 HG13 0.04 0.04 -0.19 -0.04 1.21 1.05 1g1aC1 ILE 59 HG23 0.06 -0.01 0.02 -0.04 0.93 0.96 1g1aC1 ILE 59 HD13 0.15 0.08 -0.13 -0.04 0.88 0.94 1g1aC1 CYS 60 H 0.02 -0.05 -0.43 -0.55 8.50 7.49 1g1aC1 CYS 60 HA 0.01 0.19 0.45 -0.75 4.58 4.48 1g1aC1 CYS 60 HB2 0.02 -0.05 -0.05 -0.04 2.97 2.85 1g1aC1 CYS 60 HB3 0.02 0.05 0.00 -0.04 2.97 3.00 1g1aC1 ASP 61 H 0.00 0.40 -0.42 -0.55 8.40 7.83 1g1aC1 ASP 61 HA 0.00 0.07 0.50 -0.75 4.63 4.46 1g1aC1 ASP 61 HB2 -0.01 -0.06 0.12 -0.04 2.71 2.72 1g1aC1 ASP 61 HB3 -0.01 0.12 0.23 -0.04 2.70 3.00 1g1aC1 SER 62 H 0.00 0.36 0.16 -0.55 8.46 8.43 1g1aC1 SER 62 HA -0.02 0.11 0.21 -0.75 4.49 4.04 1g1aC1 SER 62 HB2 -0.01 -0.04 0.07 -0.04 3.95 3.93 1g1aC1 SER 62 HB3 -0.03 0.07 0.01 -0.04 3.93 3.94 1g1aC1 ALA 63 H 0.00 0.08 -0.14 -0.55 8.40 7.80 1g1aC1 ALA 63 HA 0.00 0.14 0.41 -0.75 4.34 4.14 1g1aC1 ALA 63 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 1g1aC1 GLU 64 H 0.01 0.05 -0.15 -0.55 8.60 7.96 1g1aC1 GLU 64 HA 0.02 0.07 0.34 -0.75 4.29 3.97 1g1aC1 GLU 64 HB2 -0.00 -0.06 0.12 -0.04 2.09 2.11 1g1aC1 GLU 64 HB3 -0.00 0.03 -0.11 -0.04 1.99 1.87 1g1aC1 GLU 64 HG2 -0.00 -0.01 0.03 -0.04 2.34 2.31 1g1aC1 GLU 64 HG3 -0.02 0.00 0.01 -0.04 2.34 2.29 1g1aC1 ILE 65 H 0.02 0.60 -0.18 -0.55 8.25 8.15 1g1aC1 ILE 65 HA 0.09 -0.02 0.31 -0.75 4.18 3.81 1g1aC1 ILE 65 HB 0.02 0.07 -0.04 -0.04 1.89 1.90 1g1aC1 ILE 65 HG12 0.02 0.34 -0.10 -0.04 1.49 1.71 1g1aC1 ILE 65 HG13 0.02 0.07 -0.16 -0.04 1.21 1.10 1g1aC1 ILE 65 HG23 0.20 -0.01 -0.12 -0.04 0.93 0.96 1g1aC1 ILE 65 HD13 0.03 -0.04 -0.27 -0.04 0.88 0.55 1g1aC1 THR 66 H 0.02 0.60 -0.23 -0.55 8.28 8.13 1g1aC1 THR 66 HA -0.00 0.03 0.41 -0.75 4.39 4.07 1g1aC1 THR 66 HB 0.01 0.06 0.21 -0.04 4.32 4.56 1g1aC1 THR 66 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.10 1g1aC1 ARG 67 H 0.05 0.55 -0.07 -0.55 8.46 8.44 1g1aC1 ARG 67 HA 0.06 0.02 0.35 -0.75 4.34 4.01 1g1aC1 ARG 67 HB2 0.03 -0.02 0.10 -0.04 1.90 1.97 1g1aC1 ARG 67 HB3 0.05 0.12 0.18 -0.04 1.80 2.10 1g1aC1 ARG 67 HG2 0.04 0.01 -0.26 -0.04 1.67 1.42 1g1aC1 ARG 67 HG3 0.03 -0.01 -0.00 -0.04 1.67 1.65 1g1aC1 ARG 67 HD2 0.01 0.00 -0.04 -0.04 3.22 3.16 1g1aC1 ARG 67 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.14 1g1aC1 ILE 68 H 0.10 0.50 -0.14 -0.55 8.25 8.16 1g1aC1 ILE 68 HA 0.18 0.00 0.30 -0.75 4.18 3.92 1g1aC1 ILE 68 HB 0.10 0.09 0.06 -0.04 1.89 2.09 1g1aC1 ILE 68 HG12 0.10 -0.02 -0.06 -0.04 1.49 1.47 1g1aC1 ILE 68 HG13 0.06 0.11 0.03 -0.04 1.21 1.37 1g1aC1 ILE 68 HG23 -0.05 -0.01 -0.20 -0.04 0.93 0.63 1g1aC1 ILE 68 HD13 -0.03 -0.04 -0.19 -0.04 0.88 0.58 1g1aC1 PHE 69 H 0.35 0.52 -0.22 -0.55 8.34 8.43 1g1aC1 PHE 69 HA -0.08 -0.00 0.39 -0.75 4.62 4.16 1g1aC1 PHE 69 HB2 -0.04 0.10 0.15 -0.04 3.15 3.31 1g1aC1 PHE 69 HB3 -0.27 0.03 -0.09 -0.04 3.06 2.69 1g1aC1 PHE 69 HD2 -0.62 0.19 -0.03 -0.04 7.28 6.79 1g1aC1 PHE 69 HE2 0.02 -0.03 -0.09 -0.04 7.38 7.24 1g1aC1 PHE 69 HZ 0.09 -0.04 -0.08 -0.04 7.32 7.25 1g1aC1 GLU 70 H 0.19 0.55 -0.09 -0.55 8.60 8.71 1g1aC1 GLU 70 HA 0.24 0.05 0.40 -0.75 4.29 4.21 1g1aC1 GLU 70 HB2 0.11 0.07 0.14 -0.04 2.09 2.36 1g1aC1 GLU 70 HB3 0.07 0.00 0.07 -0.04 1.99 2.10 1g1aC1 GLU 70 HG2 0.06 -0.08 -0.00 -0.04 2.34 2.28 1g1aC1 GLU 70 HG3 0.07 -0.00 -0.01 -0.04 2.34 2.35 1g1aC1 GLN 71 H 0.08 0.59 -0.10 -0.55 8.47 8.49 1g1aC1 GLN 71 HA -0.04 0.03 0.37 -0.75 4.36 3.98 1g1aC1 GLN 71 HB2 -0.06 -0.07 0.03 -0.04 2.15 2.01 1g1aC1 GLN 71 HB3 -0.06 0.02 0.05 -0.04 2.02 1.99 1g1aC1 GLN 71 HG2 -0.69 0.06 -0.38 -0.04 2.40 1.35 1g1aC1 GLN 71 HG3 -0.23 -0.03 0.01 -0.04 2.39 2.10 1g1aC1 GLN 71 HE21 -0.22 -0.06 -0.07 -0.04 6.97 6.58 1g1aC1 GLN 71 HE22 -0.75 0.05 -0.10 -0.04 7.69 6.84 1g1aC1 TYR 72 H 0.18 0.49 -0.13 -0.55 8.29 8.28 1g1aC1 TYR 72 HA 0.00 0.19 0.87 -0.75 4.56 4.87 1g1aC1 TYR 72 HB2 -0.11 0.03 -0.03 -0.04 3.06 2.91 1g1aC1 TYR 72 HB3 -0.06 -0.05 -0.03 -0.04 2.98 2.80 1g1aC1 TYR 72 HD2 -0.05 0.18 -0.03 -0.04 7.15 7.20 1g1aC1 TYR 72 HE2 -0.06 -0.03 -0.11 -0.04 6.85 6.61 1g1aC1 GLN 73 H 0.16 0.42 -0.22 -0.55 8.47 8.28 1g1aC1 GLN 73 HA 0.41 0.06 0.33 -0.75 4.36 4.41 1g1aC1 GLN 73 HB2 0.13 0.03 -0.16 -0.04 2.15 2.11 1g1aC1 GLN 73 HB3 0.20 -0.05 0.10 -0.04 2.02 2.23 1g1aC1 GLN 73 HG2 0.12 0.15 -0.16 -0.04 2.40 2.47 1g1aC1 GLN 73 HG3 0.09 -0.11 -0.05 -0.04 2.39 2.28 1g1aC1 GLN 73 HE21 0.17 -0.15 0.07 -0.04 6.97 7.02 1g1aC1 GLN 73 HE22 0.14 0.67 0.24 -0.04 7.69 8.71 1g1aC1 PRO 74 HA 0.06 0.05 0.34 -0.51 4.44 4.38 1g1aC1 PRO 74 HB2 0.02 0.00 -0.09 -0.04 2.28 2.17 1g1aC1 PRO 74 HB3 -0.15 -0.03 0.06 -0.04 2.02 1.86 1g1aC1 PRO 74 HG2 -0.88 -0.06 -0.02 -0.04 2.03 1.03 1g1aC1 PRO 74 HG3 -0.28 -0.00 -0.11 -0.04 2.03 1.60 1g1aC1 PRO 74 HD2 -0.53 0.08 0.08 -0.04 3.68 3.27 1g1aC1 PRO 74 HD3 -0.08 0.25 0.12 -0.04 3.65 3.90 1g1aC1 ASP 75 H 0.10 0.76 0.45 -0.55 8.40 9.15 1g1aC1 ASP 75 HA 0.32 0.15 0.79 -0.75 4.63 5.14 1g1aC1 ASP 75 HB2 0.08 0.05 0.19 -0.04 2.71 2.98 1g1aC1 ASP 75 HB3 0.10 0.03 0.06 -0.04 2.70 2.85 1g1aC1 ALA 76 H 0.03 0.19 0.28 -0.55 8.40 8.36 1g1aC1 ALA 76 HA -0.59 0.12 0.63 -0.75 4.34 3.76 1g1aC1 ALA 76 HB3 -0.13 0.05 -0.00 -0.04 1.41 1.28 1g1aC1 VAL 77 H -0.32 0.75 0.44 -0.55 8.24 8.56 1g1aC1 VAL 77 HA -0.19 0.32 1.13 -0.75 4.13 4.63 1g1aC1 VAL 77 HB -0.35 -0.03 0.17 -0.04 2.12 1.87 1g1aC1 VAL 77 HG13 -0.32 -0.03 -0.19 -0.04 0.97 0.39 1g1aC1 VAL 77 HG23 0.23 0.01 -0.15 -0.04 0.95 0.99 1g1aC1 MET 78 H -0.20 0.72 0.36 -0.55 8.47 8.81 1g1aC1 MET 78 HA -0.27 0.29 0.92 -0.75 4.52 4.70 1g1aC1 MET 78 HB2 -0.16 -0.05 0.12 -0.04 2.15 2.02 1g1aC1 MET 78 HB3 -0.26 -0.07 -0.03 -0.04 2.03 1.63 1g1aC1 MET 78 HG2 -0.13 0.05 -0.10 -0.04 2.63 2.41 1g1aC1 MET 78 HG3 -0.10 0.02 -0.34 -0.04 2.56 2.10 1g1aC1 MET 78 HE3 -0.08 0.01 -0.26 -0.04 2.10 1.72 1g1aC1 HIS 79 H -0.21 0.81 0.28 -0.55 8.41 8.74 1g1aC1 HIS 79 HA -0.16 -0.06 0.98 -0.75 4.63 4.63 1g1aC1 HIS 79 HB2 -0.31 0.05 -0.02 -0.04 3.26 2.94 1g1aC1 HIS 79 HB3 -0.10 0.06 0.22 -0.04 3.20 3.34 1g1aC1 HIS 79 HD2 0.51 0.03 0.01 -0.04 6.97 7.48 1g1aC1 HIS 79 HE1 0.04 -0.09 -0.07 -0.04 7.75 7.59 1g1aC1 LEU 80 H -0.09 0.23 0.23 -0.55 8.37 8.19 1g1aC1 LEU 80 HA -0.31 0.27 0.95 -0.75 4.35 4.52 1g1aC1 LEU 80 HB2 -0.14 0.20 0.04 -0.04 1.64 1.70 1g1aC1 LEU 80 HB3 -0.16 -0.15 0.05 -0.04 1.64 1.35 1g1aC1 LEU 80 HG -0.26 0.06 -0.22 -0.04 1.64 1.18 1g1aC1 LEU 80 HD13 -0.21 0.01 -0.27 -0.04 0.93 0.42 1g1aC1 LEU 80 HD23 -0.23 -0.03 -0.20 -0.04 0.89 0.39 1g1aC1 ALA 81 H -0.04 -0.01 -0.09 -0.55 8.40 7.72 1g1aC1 ALA 81 HA -0.03 -0.05 0.45 -0.75 4.34 3.95 1g1aC1 ALA 81 HB3 0.09 -0.02 0.07 -0.04 1.41 1.51 1g1aC1 ALA 82 H -0.00 0.22 0.28 -0.55 8.40 8.35 1g1aC1 ALA 82 HA 0.06 0.08 0.36 -0.75 4.34 4.09 1g1aC1 ALA 82 HB3 0.02 0.07 -0.13 -0.04 1.41 1.33 1g1aC1 GLU 83 H 0.17 0.26 0.09 -0.55 8.60 8.58 1g1aC1 GLU 83 HA 0.13 0.09 0.86 -0.75 4.29 4.62 1g1aC1 GLU 83 HB2 0.15 0.02 -0.03 -0.04 2.09 2.19 1g1aC1 GLU 83 HB3 0.24 -0.00 0.14 -0.04 1.99 2.33 1g1aC1 GLU 83 HG2 0.24 -0.07 -0.18 -0.04 2.34 2.29 1g1aC1 GLU 83 HG3 0.26 0.11 -0.16 -0.04 2.34 2.51 1g1aC1 SER 84 H 0.12 0.16 0.12 -0.55 8.46 8.31 1g1aC1 SER 84 HA -0.18 0.21 0.75 -0.75 4.49 4.52 1g1aC1 SER 84 HB2 -0.47 0.01 0.10 -0.04 3.95 3.55 1g1aC1 SER 84 HB3 -0.14 0.03 -0.03 -0.04 3.93 3.75 1g1aC1 HIS 85 H 0.22 -0.00 -0.07 -0.55 8.41 8.01 1g1aC1 HIS 85 HA -0.10 0.18 0.73 -0.75 4.63 4.70 1g1aC1 HIS 85 HB2 -0.05 0.04 0.04 -0.04 3.26 3.25 1g1aC1 HIS 85 HB3 0.06 -0.09 0.11 -0.04 3.20 3.25 1g1aC1 HIS 85 HD2 -0.03 -0.10 -0.12 -0.04 6.97 6.68 1g1aC1 HIS 85 HE1 -0.08 0.07 -0.04 -0.04 7.75 7.64 1g1aC1 VAL 86 H -0.42 0.23 0.14 -0.55 8.24 7.64 1g1aC1 VAL 86 HA -0.74 0.01 0.76 -0.75 4.13 3.41 1g1aC1 VAL 86 HB -0.37 0.04 0.22 -0.04 2.12 1.97 1g1aC1 VAL 86 HG13 -0.61 0.01 -0.06 -0.04 0.97 0.27 1g1aC1 VAL 86 HG23 -0.56 -0.01 -0.03 -0.04 0.95 0.32 1g1aC1 ASP 87 H -0.14 0.03 0.22 -0.55 8.40 7.96 1g1aC1 ASP 87 HA -0.15 0.22 0.74 -0.75 4.63 4.69 1g1aC1 ASP 87 HB2 0.09 0.08 0.22 -0.04 2.71 3.06 1g1aC1 ASP 87 HB3 0.13 0.02 0.03 -0.04 2.70 2.84 1g1aC1 ARG 88 H 0.05 0.20 0.20 -0.55 8.46 8.35 1g1aC1 ARG 88 HA 0.10 0.16 0.78 -0.75 4.34 4.63 1g1aC1 ARG 88 HB2 0.03 0.01 0.03 -0.04 1.90 1.93 1g1aC1 ARG 88 HB3 0.04 0.02 0.15 -0.04 1.80 1.97 1g1aC1 ARG 88 HG2 0.04 0.06 -0.05 -0.04 1.67 1.69 1g1aC1 ARG 88 HG3 -0.00 -0.06 -0.36 -0.04 1.67 1.21 1g1aC1 ARG 88 HD2 0.01 0.00 -0.03 -0.04 3.22 3.16 1g1aC1 ARG 88 HD3 0.02 0.04 -0.00 -0.04 3.22 3.24 1g1aC1 SER 89 H 0.05 0.39 0.14 -0.55 8.46 8.49 1g1aC1 SER 89 HA 0.04 0.04 0.34 -0.75 4.49 4.16 1g1aC1 SER 89 HB2 0.04 -0.06 0.13 -0.04 3.95 4.02 1g1aC1 SER 89 HB3 0.06 0.09 -0.30 -0.04 3.93 3.74 1g1aC1 ILE 90 H 0.03 0.11 0.13 -0.55 8.25 7.97 1g1aC1 ILE 90 HA 0.02 0.21 0.72 -0.75 4.18 4.37 1g1aC1 ILE 90 HB 0.02 0.07 0.06 -0.04 1.89 2.00 1g1aC1 ILE 90 HG12 0.02 0.05 0.03 -0.04 1.49 1.54 1g1aC1 ILE 90 HG13 0.02 -0.15 0.15 -0.04 1.21 1.20 1g1aC1 ILE 90 HG23 0.02 0.00 -0.01 -0.04 0.93 0.90 1g1aC1 ILE 90 HD13 0.02 0.04 -0.13 -0.04 0.88 0.78 1g1aC1 THR 91 H 0.02 -0.11 -0.06 -0.55 8.28 7.58 1g1aC1 THR 91 HA 0.01 0.18 0.57 -0.75 4.39 4.40 1g1aC1 THR 91 HB 0.02 -0.17 0.16 -0.04 4.32 4.29 1g1aC1 THR 91 HG23 0.01 0.02 -0.01 -0.04 1.22 1.20 1g1aC1 GLY 92 H 0.02 0.01 -0.06 -0.55 8.43 7.85 1g1aC1 GLY 92 HA2 0.01 0.28 0.85 -0.51 4.01 4.64 1g1aC1 GLY 92 HA3 0.00 0.03 0.30 -0.51 4.01 3.84 1g1aC1 PRO 93 HA -0.04 0.09 0.62 -0.51 4.44 4.60 1g1aC1 PRO 93 HB2 -0.07 -0.04 0.02 -0.04 2.28 2.15 1g1aC1 PRO 93 HB3 -0.05 0.07 0.07 -0.04 2.02 2.07 1g1aC1 PRO 93 HG2 -0.01 0.00 0.07 -0.04 2.03 2.05 1g1aC1 PRO 93 HG3 -0.02 0.07 0.05 -0.04 2.03 2.09 1g1aC1 PRO 93 HD2 0.00 0.06 0.19 -0.04 3.68 3.88 1g1aC1 PRO 93 HD3 -0.01 0.18 0.13 -0.04 3.65 3.90 1g1aC1 ALA 94 H -0.06 0.10 0.14 -0.55 8.40 8.03 1g1aC1 ALA 94 HA 0.08 0.20 0.30 -0.75 4.34 4.17 1g1aC1 ALA 94 HB3 0.18 -0.01 0.05 -0.04 1.41 1.59 1g1aC1 ALA 95 H 0.18 0.21 0.13 -0.55 8.40 8.37 1g1aC1 ALA 95 HA 0.08 0.16 0.51 -0.75 4.34 4.34 1g1aC1 ALA 95 HB3 0.16 0.03 0.12 -0.04 1.41 1.69 1g1aC1 PHE 96 H 0.54 0.12 -0.06 -0.55 8.34 8.39 1g1aC1 PHE 96 HA 0.09 0.04 0.46 -0.75 4.62 4.45 1g1aC1 PHE 96 HB2 0.13 0.13 0.07 -0.04 3.15 3.44 1g1aC1 PHE 96 HB3 0.09 0.14 0.03 -0.04 3.06 3.28 1g1aC1 PHE 96 HD2 0.04 -0.07 -0.03 -0.04 7.28 7.19 1g1aC1 PHE 96 HE2 0.01 0.15 -0.06 -0.04 7.38 7.44 1g1aC1 PHE 96 HZ 0.01 0.08 -0.00 -0.04 7.32 7.36 1g1aC1 ILE 97 H -0.54 0.08 -0.40 -0.55 8.25 6.83 1g1aC1 ILE 97 HA -0.40 0.12 0.44 -0.75 4.18 3.58 1g1aC1 ILE 97 HB -0.26 0.05 0.08 -0.04 1.89 1.72 1g1aC1 ILE 97 HG12 -1.18 -0.12 0.04 -0.04 1.49 0.18 1g1aC1 ILE 97 HG13 -0.35 0.06 0.06 -0.04 1.21 0.95 1g1aC1 ILE 97 HG23 -0.16 0.02 -0.08 -0.04 0.93 0.68 1g1aC1 ILE 97 HD13 -0.49 0.03 -0.02 -0.04 0.88 0.36 1g1aC1 GLU 98 H -0.08 0.45 -0.16 -0.55 8.60 8.25 1g1aC1 GLU 98 HA -0.03 0.03 0.35 -0.75 4.29 3.89 1g1aC1 GLU 98 HB2 0.01 0.07 0.16 -0.04 2.09 2.29 1g1aC1 GLU 98 HB3 0.02 -0.03 -0.09 -0.04 1.99 1.85 1g1aC1 GLU 98 HG2 -0.02 0.03 -0.01 -0.04 2.34 2.30 1g1aC1 GLU 98 HG3 0.01 0.03 -0.02 -0.04 2.34 2.31 1g1aC1 THR 99 H 0.04 0.61 -0.08 -0.55 8.28 8.31 1g1aC1 THR 99 HA 0.06 0.05 0.51 -0.75 4.39 4.25 1g1aC1 THR 99 HB 0.10 0.02 0.11 -0.04 4.32 4.51 1g1aC1 THR 99 HG23 0.08 -0.00 -0.29 -0.04 1.22 0.97 1g1aC1 ASN 100 H 0.05 0.42 -0.05 -0.55 8.53 8.41 1g1aC1 ASN 100 HA 0.08 0.13 0.50 -0.75 4.76 4.73 1g1aC1 ASN 100 HB2 0.02 0.13 0.16 -0.04 2.88 3.15 1g1aC1 ASN 100 HB3 0.01 0.03 -0.05 -0.04 2.79 2.74 1g1aC1 ASN 100 HD21 0.34 0.30 0.16 -0.04 7.03 7.79 1g1aC1 ASN 100 HD22 0.14 -0.02 0.06 -0.04 7.74 7.88 1g1aC1 ILE 101 H -0.02 0.39 -0.03 -0.55 8.25 8.03 1g1aC1 ILE 101 HA -0.01 0.19 0.77 -0.75 4.18 4.37 1g1aC1 ILE 101 HB -0.07 0.06 0.23 -0.04 1.89 2.06 1g1aC1 ILE 101 HG12 -0.04 0.11 0.02 -0.04 1.49 1.54 1g1aC1 ILE 101 HG13 -0.07 -0.07 0.10 -0.04 1.21 1.12 1g1aC1 ILE 101 HG23 -0.04 0.01 -0.12 -0.04 0.93 0.74 1g1aC1 ILE 101 HD13 -0.08 -0.02 0.03 -0.04 0.88 0.77 1g1aC1 VAL 102 H -0.02 0.34 0.13 -0.55 8.24 8.14 1g1aC1 VAL 102 HA 0.04 0.06 0.40 -0.75 4.13 3.87 1g1aC1 VAL 102 HB 0.01 0.16 0.23 -0.04 2.12 2.47 1g1aC1 VAL 102 HG13 0.04 -0.00 -0.03 -0.04 0.97 0.94 1g1aC1 VAL 102 HG23 -0.04 0.01 0.02 -0.04 0.95 0.90 1g1aC1 GLY 103 H 0.03 0.39 -0.26 -0.55 8.43 8.05 1g1aC1 GLY 103 HA2 0.02 -0.04 0.25 -0.51 4.01 3.74 1g1aC1 GLY 103 HA3 0.05 0.13 0.25 -0.51 4.01 3.94 1g1aC1 THR 104 H 0.05 0.23 -0.53 -0.55 8.28 7.48 1g1aC1 THR 104 HA -0.09 0.00 0.42 -0.75 4.39 3.97 1g1aC1 THR 104 HB -0.02 0.09 0.18 -0.04 4.32 4.53 1g1aC1 THR 104 HG23 -0.13 -0.01 -0.02 -0.04 1.22 1.02 1g1aC1 TYR 105 H 0.01 0.52 -0.14 -0.55 8.29 8.13 1g1aC1 TYR 105 HA -0.54 0.04 0.38 -0.75 4.56 3.69 1g1aC1 TYR 105 HB2 -0.19 -0.01 0.07 -0.04 3.06 2.89 1g1aC1 TYR 105 HB3 -0.11 0.09 0.18 -0.04 2.98 3.09 1g1aC1 TYR 105 HD2 -0.16 0.02 -0.06 -0.04 7.15 6.91 1g1aC1 TYR 105 HE2 0.33 0.01 -0.05 -0.04 6.85 7.10 1g1aC1 ALA 106 H -0.02 0.67 -0.12 -0.55 8.40 8.38 1g1aC1 ALA 106 HA -0.27 -0.01 0.41 -0.75 4.34 3.71 1g1aC1 ALA 106 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 1g1aC1 LEU 107 H -0.16 0.56 -0.16 -0.55 8.37 8.07 1g1aC1 LEU 107 HA -0.09 -0.01 0.41 -0.75 4.35 3.90 1g1aC1 LEU 107 HB2 -0.12 -0.01 0.11 -0.04 1.64 1.58 1g1aC1 LEU 107 HB3 -0.17 0.12 0.13 -0.04 1.64 1.69 1g1aC1 LEU 107 HG 0.35 0.04 -0.16 -0.04 1.64 1.84 1g1aC1 LEU 107 HD13 0.17 -0.02 -0.01 -0.04 0.93 1.02 1g1aC1 LEU 107 HD23 -0.40 -0.02 -0.05 -0.04 0.89 0.38 1g1aC1 LEU 108 H -0.44 0.66 -0.16 -0.55 8.37 7.88 1g1aC1 LEU 108 HA -0.64 0.02 0.35 -0.75 4.35 3.33 1g1aC1 LEU 108 HB2 -1.16 0.09 0.13 -0.04 1.64 0.66 1g1aC1 LEU 108 HB3 -1.58 -0.03 -0.04 -0.04 1.64 -0.05 1g1aC1 LEU 108 HG -0.63 0.11 0.00 -0.04 1.64 1.08 1g1aC1 LEU 108 HD13 -0.91 -0.02 -0.24 -0.04 0.93 -0.28 1g1aC1 LEU 108 HD23 -1.06 -0.01 -0.05 -0.04 0.89 -0.26 1g1aC1 GLU 109 H -0.47 0.47 -0.26 -0.55 8.60 7.79 1g1aC1 GLU 109 HA 0.05 0.05 0.45 -0.75 4.29 4.08 1g1aC1 GLU 109 HB2 -0.36 0.12 0.18 -0.04 2.09 1.99 1g1aC1 GLU 109 HB3 -0.13 -0.05 -0.01 -0.04 1.99 1.75 1g1aC1 GLU 109 HG2 -0.50 0.07 0.02 -0.04 2.34 1.90 1g1aC1 GLU 109 HG3 -0.29 -0.06 -0.00 -0.04 2.34 1.94 1g1aC1 VAL 110 H -0.22 0.47 -0.10 -0.55 8.24 7.85 1g1aC1 VAL 110 HA -0.18 0.01 0.41 -0.75 4.13 3.61 1g1aC1 VAL 110 HB -0.35 0.08 0.10 -0.04 2.12 1.91 1g1aC1 VAL 110 HG13 -0.63 -0.01 -0.22 -0.04 0.97 0.07 1g1aC1 VAL 110 HG23 -0.14 0.03 0.01 -0.04 0.95 0.82 1g1aC1 ALA 111 H -0.23 0.57 -0.16 -0.55 8.40 8.04 1g1aC1 ALA 111 HA -0.22 0.02 0.34 -0.75 4.34 3.73 1g1aC1 ALA 111 HB3 0.23 0.01 0.01 -0.04 1.41 1.63 1g1aC1 ARG 112 H -0.02 0.42 -0.34 -0.55 8.46 7.97 1g1aC1 ARG 112 HA 0.23 0.06 0.42 -0.75 4.34 4.29 1g1aC1 ARG 112 HB2 0.22 0.05 0.10 -0.04 1.90 2.23 1g1aC1 ARG 112 HB3 0.04 0.04 0.15 -0.04 1.80 2.00 1g1aC1 ARG 112 HG2 0.05 -0.01 -0.22 -0.04 1.67 1.44 1g1aC1 ARG 112 HG3 0.15 0.02 0.01 -0.04 1.67 1.81 1g1aC1 ARG 112 HD2 -0.80 0.01 -0.03 -0.04 3.22 2.36 1g1aC1 ARG 112 HD3 -0.70 -0.03 -0.02 -0.04 3.22 2.43 1g1aC1 LYS 113 H -0.02 0.45 -0.09 -0.55 8.42 8.22 1g1aC1 LYS 113 HA -0.02 0.01 0.38 -0.75 4.32 3.94 1g1aC1 LYS 113 HB2 -0.04 0.08 0.16 -0.04 1.87 2.03 1g1aC1 LYS 113 HB3 -0.03 -0.03 -0.01 -0.04 1.79 1.68 1g1aC1 LYS 113 HG2 -0.05 -0.04 0.03 -0.04 1.46 1.36 1g1aC1 LYS 113 HG3 -0.05 0.09 0.09 -0.04 1.46 1.55 1g1aC1 LYS 113 HD2 -0.06 0.00 -0.01 -0.04 1.69 1.58 1g1aC1 LYS 113 HD3 -0.04 -0.04 -0.01 -0.04 1.68 1.55 1g1aC1 LYS 113 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.87 1g1aC1 LYS 113 HE3 -0.05 0.03 -0.02 -0.04 2.99 2.91 1g1aC1 TYR 114 H 0.05 0.48 -0.13 -0.55 8.29 8.14 1g1aC1 TYR 114 HA -0.04 0.00 0.31 -0.75 4.56 4.07 1g1aC1 TYR 114 HB2 -0.12 -0.06 0.04 -0.04 3.06 2.88 1g1aC1 TYR 114 HB3 -0.12 0.04 0.10 -0.04 2.98 2.95 1g1aC1 TYR 114 HD2 -0.06 -0.02 -0.17 -0.04 7.15 6.85 1g1aC1 TYR 114 HE2 0.06 0.08 -0.09 -0.04 6.85 6.86 1g1aC1 TRP 115 H 0.22 0.66 -0.16 -0.55 7.97 8.15 1g1aC1 TRP 115 HA -0.44 0.01 0.38 -0.75 4.62 3.81 1g1aC1 TRP 115 HB2 -0.43 -0.04 0.07 -0.04 3.23 2.78 1g1aC1 TRP 115 HB3 -0.09 0.08 0.18 -0.04 3.23 3.36 1g1aC1 TRP 115 HD1 -0.03 -0.03 0.07 -0.04 7.22 7.19 1g1aC1 TRP 115 HE1 0.13 0.33 0.12 -0.04 10.20 10.74 1g1aC1 TRP 115 HE3 -0.01 0.05 0.00 -0.04 7.59 7.59 1g1aC1 TRP 115 HZ2 0.06 0.01 -0.01 -0.04 7.44 7.46 1g1aC1 TRP 115 HZ3 0.03 0.07 -0.04 -0.04 7.13 7.15 1g1aC1 TRP 115 HH2 0.05 0.02 -0.04 -0.04 7.19 7.17 1g1aC1 SER 116 H 0.05 0.63 -0.13 -0.55 8.46 8.47 1g1aC1 SER 116 HA -0.98 0.03 0.43 -0.75 4.49 3.22 1g1aC1 SER 116 HB2 -0.26 -0.10 0.10 -0.04 3.95 3.65 1g1aC1 SER 116 HB3 -0.09 0.02 0.11 -0.04 3.93 3.93 1g1aC1 ALA 117 H -0.25 0.42 -0.51 -0.55 8.40 7.51 1g1aC1 ALA 117 HA -0.20 0.07 0.73 -0.75 4.34 4.19 1g1aC1 ALA 117 HB3 -0.15 -0.02 0.10 -0.04 1.41 1.30 1g1aC1 LEU 118 H -0.37 0.29 -0.40 -0.55 8.37 7.34 1g1aC1 LEU 118 HA -0.25 0.16 0.45 -0.75 4.35 3.95 1g1aC1 LEU 118 HB2 -0.30 0.10 0.13 -0.04 1.64 1.52 1g1aC1 LEU 118 HB3 -0.15 -0.12 -0.03 -0.04 1.64 1.30 1g1aC1 LEU 118 HG -0.54 0.23 -0.00 -0.04 1.64 1.28 1g1aC1 LEU 118 HD13 -0.06 -0.01 -0.13 -0.04 0.93 0.70 1g1aC1 LEU 118 HD23 -0.50 -0.02 -0.11 -0.04 0.89 0.22 1g1aC1 GLY 119 H -0.16 0.14 -0.10 -0.55 8.43 7.76 1g1aC1 GLY 119 HA2 -0.09 0.03 0.39 -0.51 4.01 3.84 1g1aC1 GLY 119 HA3 -0.06 0.11 0.47 -0.51 4.01 4.01 1g1aC1 GLU 120 H -0.08 0.20 0.12 -0.55 8.60 8.30 1g1aC1 GLU 120 HA -0.06 0.10 0.36 -0.75 4.29 3.94 1g1aC1 GLU 120 HB2 -0.03 -0.06 0.12 -0.04 2.09 2.08 1g1aC1 GLU 120 HB3 -0.01 0.07 -0.00 -0.04 1.99 2.00 1g1aC1 GLU 120 HG2 -0.06 -0.01 0.12 -0.04 2.34 2.35 1g1aC1 GLU 120 HG3 -0.03 0.01 0.06 -0.04 2.34 2.34 1g1aC1 ASP 121 H -0.01 0.01 -0.25 -0.55 8.40 7.61 1g1aC1 ASP 121 HA 0.03 0.08 0.49 -0.75 4.63 4.47 1g1aC1 ASP 121 HB2 0.03 0.08 0.06 -0.04 2.71 2.84 1g1aC1 ASP 121 HB3 0.02 -0.00 0.11 -0.04 2.70 2.79 1g1aC1 LYS 122 H 0.03 0.11 0.11 -0.55 8.42 8.11 1g1aC1 LYS 122 HA 0.11 0.07 0.44 -0.75 4.32 4.18 1g1aC1 LYS 122 HB2 0.05 -0.06 0.13 -0.04 1.87 1.95 1g1aC1 LYS 122 HB3 0.02 0.01 0.01 -0.04 1.79 1.79 1g1aC1 LYS 122 HG2 0.18 0.05 0.01 -0.04 1.46 1.66 1g1aC1 LYS 122 HG3 0.14 -0.01 0.10 -0.04 1.46 1.65 1g1aC1 LYS 122 HD2 0.08 -0.07 0.00 -0.04 1.69 1.67 1g1aC1 LYS 122 HD3 0.07 0.00 -0.04 -0.04 1.68 1.66 1g1aC1 LYS 122 HE2 0.28 0.14 -0.07 -0.04 2.99 3.30 1g1aC1 LYS 122 HE3 0.17 -0.09 -0.03 -0.04 2.99 2.99 1g1aC1 LYS 123 H 0.01 0.40 -0.46 -0.55 8.42 7.82 1g1aC1 LYS 123 HA 0.13 0.13 0.52 -0.75 4.32 4.33 1g1aC1 LYS 123 HB2 -0.24 -0.27 -0.03 -0.04 1.87 1.29 1g1aC1 LYS 123 HB3 -0.11 -0.01 -0.17 -0.04 1.79 1.47 1g1aC1 LYS 123 HG2 -0.18 0.03 -0.16 -0.04 1.46 1.11 1g1aC1 LYS 123 HG3 -1.09 0.12 0.05 -0.04 1.46 0.50 1g1aC1 LYS 123 HD2 -0.61 0.01 -0.00 -0.04 1.69 1.05 1g1aC1 LYS 123 HD3 -0.34 -0.13 -0.05 -0.04 1.68 1.12 1g1aC1 LYS 123 HE2 -0.62 -0.01 -0.03 -0.04 2.99 2.29 1g1aC1 LYS 123 HE3 -2.14 0.04 -0.07 -0.04 2.99 0.78 1g1aC1 ASN 124 H 0.11 0.44 -0.11 -0.55 8.53 8.42 1g1aC1 ASN 124 HA 0.23 0.09 0.66 -0.75 4.76 4.99 1g1aC1 ASN 124 HB2 0.09 0.13 0.26 -0.04 2.88 3.31 1g1aC1 ASN 124 HB3 0.10 -0.06 0.10 -0.04 2.79 2.89 1g1aC1 ASN 124 HD21 0.03 -0.18 0.04 -0.04 7.03 6.88 1g1aC1 ASN 124 HD22 0.04 0.20 0.06 -0.04 7.74 8.00 1g1aC1 ASN 125 H 0.18 0.15 -0.22 -0.55 8.53 8.09 1g1aC1 ASN 125 HA 0.12 0.15 0.83 -0.75 4.76 5.11 1g1aC1 ASN 125 HB2 0.14 0.01 0.11 -0.04 2.88 3.10 1g1aC1 ASN 125 HB3 0.10 -0.01 0.10 -0.04 2.79 2.94 1g1aC1 ASN 125 HD21 0.06 -0.12 -0.04 -0.04 7.03 6.89 1g1aC1 ASN 125 HD22 0.08 -0.05 -0.11 -0.04 7.74 7.62 1g1aC1 PHE 126 H 0.41 0.12 -0.15 -0.55 8.34 8.18 1g1aC1 PHE 126 HA 0.18 0.29 0.53 -0.75 4.62 4.86 1g1aC1 PHE 126 HB2 0.35 0.10 0.19 -0.04 3.15 3.74 1g1aC1 PHE 126 HB3 0.45 0.03 0.07 -0.04 3.06 3.58 1g1aC1 PHE 126 HD2 0.19 0.08 -0.19 -0.04 7.28 7.31 1g1aC1 PHE 126 HE2 0.27 -0.07 -0.28 -0.04 7.38 7.26 1g1aC1 PHE 126 HZ 0.43 -0.14 -0.15 -0.04 7.32 7.42 1g1aC1 ARG 127 H -0.93 0.18 0.32 -0.55 8.46 7.47 1g1aC1 ARG 127 HA -0.10 0.30 0.84 -0.75 4.34 4.63 1g1aC1 ARG 127 HB2 -0.16 -0.09 0.14 -0.04 1.90 1.75 1g1aC1 ARG 127 HB3 -0.08 -0.13 -0.04 -0.04 1.80 1.51 1g1aC1 ARG 127 HG2 -0.01 0.28 -0.60 -0.04 1.67 1.30 1g1aC1 ARG 127 HG3 -0.04 0.12 -0.03 -0.04 1.67 1.68 1g1aC1 ARG 127 HD2 -0.01 -0.16 -0.15 -0.04 3.22 2.85 1g1aC1 ARG 127 HD3 0.01 0.07 0.05 -0.04 3.22 3.31 1g1aC1 PHE 128 H 0.06 0.70 0.28 -0.55 8.34 8.82 1g1aC1 PHE 128 HA -0.08 0.08 0.96 -0.75 4.62 4.82 1g1aC1 PHE 128 HB2 0.12 0.05 -0.08 -0.04 3.15 3.20 1g1aC1 PHE 128 HB3 0.01 -0.01 0.10 -0.04 3.06 3.13 1g1aC1 PHE 128 HD2 0.14 0.01 -0.15 -0.04 7.28 7.23 1g1aC1 PHE 128 HE2 0.03 -0.03 -0.15 -0.04 7.38 7.19 1g1aC1 PHE 128 HZ -0.22 -0.08 -0.12 -0.04 7.32 6.86 1g1aC1 HIS 129 H -0.14 0.84 0.26 -0.55 8.41 8.82 1g1aC1 HIS 129 HA 0.03 0.14 0.83 -0.75 4.63 4.88 1g1aC1 HIS 129 HB2 -0.08 0.08 -0.02 -0.04 3.26 3.21 1g1aC1 HIS 129 HB3 -0.14 0.03 0.26 -0.04 3.20 3.31 1g1aC1 HIS 129 HD2 0.01 0.16 -0.29 -0.04 6.97 6.81 1g1aC1 HIS 129 HE1 -0.11 -0.03 -0.04 -0.04 7.75 7.53 1g1aC1 HIS 130 H 0.37 0.83 0.41 -0.55 8.41 9.47 1g1aC1 HIS 130 HA 0.03 0.03 0.82 -0.75 4.63 4.76 1g1aC1 HIS 130 HB2 0.33 0.02 0.05 -0.04 3.26 3.62 1g1aC1 HIS 130 HB3 0.16 0.05 0.24 -0.04 3.20 3.60 1g1aC1 HIS 130 HD2 0.04 -0.07 -0.17 -0.04 6.97 6.72 1g1aC1 HIS 130 HE1 0.06 -0.03 -0.00 -0.04 7.75 7.73 1g1aC1 ILE 131 H -0.39 0.54 0.31 -0.55 8.25 8.16 1g1aC1 ILE 131 HA -0.16 0.12 0.91 -0.75 4.18 4.29 1g1aC1 ILE 131 HB -0.31 0.12 0.16 -0.04 1.89 1.82 1g1aC1 ILE 131 HG12 -0.35 -0.07 -0.14 -0.04 1.49 0.89 1g1aC1 ILE 131 HG13 -0.29 0.01 -0.10 -0.04 1.21 0.80 1g1aC1 ILE 131 HG23 -0.12 -0.04 -0.17 -0.04 0.93 0.56 1g1aC1 ILE 131 HD13 -0.68 -0.04 -0.37 -0.04 0.88 -0.25 1g1aC1 SER 132 H -0.12 0.71 0.41 -0.55 8.46 8.91 1g1aC1 SER 132 HA -0.22 0.14 0.91 -0.75 4.49 4.56 1g1aC1 SER 132 HB2 -0.16 0.07 -0.24 -0.04 3.95 3.57 1g1aC1 SER 132 HB3 -0.12 0.04 -0.05 -0.04 3.93 3.76 1g1aC1 THR 133 H -0.19 0.16 0.19 -0.55 8.28 7.89 1g1aC1 THR 133 HA -0.11 0.29 1.06 -0.75 4.39 4.87 1g1aC1 THR 133 HB -0.02 0.08 0.01 -0.04 4.32 4.34 1g1aC1 THR 133 HG23 -0.19 -0.02 0.02 -0.04 1.22 0.99 1g1aC1 ASP 134 H -0.14 0.66 0.28 -0.55 8.40 8.66 1g1aC1 ASP 134 HA -0.26 0.13 0.33 -0.75 4.63 4.08 1g1aC1 ASP 134 HB2 0.01 0.01 -0.03 -0.04 2.71 2.66 1g1aC1 ASP 134 HB3 0.01 0.05 -0.27 -0.04 2.70 2.45 1g1aC1 GLU 135 H -0.28 0.01 -0.44 -0.55 8.60 7.35 1g1aC1 GLU 135 HA -0.58 0.18 0.36 -0.75 4.29 3.49 1g1aC1 GLU 135 HB2 -0.14 -0.01 0.02 -0.04 2.09 1.92 1g1aC1 GLU 135 HB3 -0.10 -0.06 0.06 -0.04 1.99 1.85 1g1aC1 GLU 135 HG2 0.02 0.07 0.05 -0.04 2.34 2.44 1g1aC1 GLU 135 HG3 -0.09 -0.04 0.03 -0.04 2.34 2.20 1g1aC1 VAL 136 H -0.56 0.36 -0.46 -0.55 8.24 7.03 1g1aC1 VAL 136 HA -0.45 0.01 0.39 -0.75 4.13 3.33 1g1aC1 VAL 136 HB -1.38 0.02 0.07 -0.04 2.12 0.79 1g1aC1 VAL 136 HG13 -0.50 0.03 0.01 -0.04 0.97 0.47 1g1aC1 VAL 136 HG23 -1.38 0.05 -0.15 -0.04 0.95 -0.57 1g1aC1 TYR 137 H -0.71 0.36 -0.35 -0.55 8.29 7.04 1g1aC1 TYR 137 HA -0.28 0.20 0.49 -0.75 4.56 4.22 1g1aC1 TYR 137 HB2 -1.73 0.06 -0.03 -0.04 3.06 1.31 1g1aC1 TYR 137 HB3 -0.52 0.01 0.02 -0.04 2.98 2.45 1g1aC1 TYR 137 HD2 -0.56 0.13 -0.15 -0.04 7.15 6.53 1g1aC1 TYR 137 HE2 -0.04 0.04 -0.13 -0.04 6.85 6.69 1g1aC1 GLY 138 H -0.16 0.20 -0.54 -0.55 8.43 7.39 1g1aC1 GLY 138 HA2 0.06 0.08 0.22 -0.51 4.01 3.85 1g1aC1 GLY 138 HA3 0.10 0.18 0.65 -0.51 4.01 4.42 1g1aC1 ASP 139 H 0.18 0.26 0.21 -0.55 8.40 8.50 1g1aC1 ASP 139 HA 0.43 0.16 0.93 -0.75 4.63 5.39 1g1aC1 ASP 139 HB2 0.15 -0.05 -0.03 -0.04 2.71 2.74 1g1aC1 ASP 139 HB3 0.11 0.07 0.03 -0.04 2.70 2.86 1g1aC1 LEU 140 H 0.11 0.25 0.27 -0.55 8.37 8.45 1g1aC1 LEU 140 HA 0.03 0.23 0.88 -0.75 4.35 4.74 1g1aC1 LEU 140 HB2 -0.15 -0.01 -0.02 -0.04 1.64 1.41 1g1aC1 LEU 140 HB3 -0.14 0.15 -0.01 -0.04 1.64 1.60 1g1aC1 LEU 140 HG -0.68 -0.05 -0.26 -0.04 1.64 0.62 1g1aC1 LEU 140 HD13 -0.87 0.01 -0.06 -0.04 0.93 -0.03 1g1aC1 LEU 140 HD23 -0.16 0.03 -0.27 -0.04 0.89 0.45 1g1aC1 PRO 141 HA 0.04 -0.05 0.58 -0.51 4.44 4.51 1g1aC1 PRO 141 HB2 -0.00 0.05 0.10 -0.04 2.28 2.39 1g1aC1 PRO 141 HB3 0.02 0.01 0.09 -0.04 2.02 2.09 1g1aC1 PRO 141 HG2 0.01 0.07 0.10 -0.04 2.03 2.17 1g1aC1 PRO 141 HG3 0.02 0.04 0.05 -0.04 2.03 2.10 1g1aC1 PRO 141 HD2 0.01 0.13 0.20 -0.04 3.68 3.98 1g1aC1 PRO 141 HD3 0.04 0.15 -0.12 -0.04 3.65 3.68 1g1aC1 HIS 142 H 0.12 0.07 0.18 -0.55 8.41 8.23 1g1aC1 HIS 142 HA -0.02 0.23 0.63 -0.75 4.63 4.72 1g1aC1 HIS 142 HB2 0.00 0.02 0.07 -0.04 3.26 3.32 1g1aC1 HIS 142 HB3 0.00 -0.05 0.05 -0.04 3.20 3.16 1g1aC1 HIS 142 HD2 0.01 0.04 -0.07 -0.04 6.97 6.91 1g1aC1 HIS 142 HE1 0.01 0.05 -0.00 -0.04 7.75 7.76 1g1aC1 PRO 143 HA -0.07 0.15 0.35 -0.51 4.44 4.35 1g1aC1 PRO 143 HB2 -0.21 -0.00 0.04 -0.04 2.28 2.07 1g1aC1 PRO 143 HB3 -0.10 0.04 0.05 -0.04 2.02 1.97 1g1aC1 PRO 143 HG2 -0.32 0.02 0.06 -0.04 2.03 1.76 1g1aC1 PRO 143 HG3 -0.17 0.06 0.03 -0.04 2.03 1.91 1g1aC1 PRO 143 HD2 -0.64 0.08 0.19 -0.04 3.68 3.27 1g1aC1 PRO 143 HD3 -0.21 0.28 0.01 -0.04 3.65 3.69 1g1aC1 ASP 144 H 0.66 0.04 -0.41 -0.55 8.40 8.14 1g1aC1 ASP 144 HA 0.08 0.19 0.44 -0.75 4.63 4.59 1g1aC1 ASP 144 HB2 0.08 0.04 0.09 -0.04 2.71 2.88 1g1aC1 ASP 144 HB3 0.21 -0.02 0.00 -0.04 2.70 2.85 1g1aC1 GLU 145 H 0.11 0.45 -0.46 -0.55 8.60 8.15 1g1aC1 GLU 145 HA 0.04 0.16 0.78 -0.75 4.29 4.52 1g1aC1 GLU 145 HB2 0.05 -0.01 0.10 -0.04 2.09 2.20 1g1aC1 GLU 145 HB3 0.03 0.02 0.04 -0.04 1.99 2.04 1g1aC1 GLU 145 HG2 0.03 0.07 -0.10 -0.04 2.34 2.29 1g1aC1 GLU 145 HG3 0.12 -0.13 -0.12 -0.04 2.34 2.17 1g1aC1 VAL 146 H 0.03 0.26 -0.02 -0.55 8.24 7.97 1g1aC1 VAL 146 HA 0.01 0.05 0.45 -0.75 4.13 3.89 1g1aC1 VAL 146 HB -0.00 -0.03 0.07 -0.04 2.12 2.12 1g1aC1 VAL 146 HG13 -0.00 0.06 -0.12 -0.04 0.97 0.87 1g1aC1 VAL 146 HG23 0.00 -0.02 -0.01 -0.04 0.95 0.88 1g1aC1 GLU 147 H 0.01 0.21 0.14 -0.55 8.60 8.42 1g1aC1 GLU 147 HA 0.01 -0.01 0.05 -0.75 4.29 3.59 1g1aC1 GLU 147 HB2 0.01 0.09 0.03 -0.04 2.09 2.18 1g1aC1 GLU 147 HB3 0.01 -0.00 0.02 -0.04 1.99 1.97 1g1aC1 GLU 147 HG2 0.01 -0.01 -0.04 -0.04 2.34 2.26 1g1aC1 GLU 147 HG3 0.01 0.01 -0.10 -0.04 2.34 2.21 1g1aC1 ASN 148 H 0.00 0.05 0.07 -0.55 8.53 8.11 1g1aC1 ASN 148 HA -0.00 -0.10 0.39 -0.75 4.76 4.29 1g1aC1 ASN 148 HB2 0.00 0.11 -0.08 -0.04 2.88 2.87 1g1aC1 ASN 148 HB3 -0.00 0.00 0.03 -0.04 2.79 2.78 1g1aC1 ASN 148 HD21 0.00 0.00 0.02 -0.04 7.03 7.02 1g1aC1 ASN 148 HD22 0.00 -0.01 0.09 -0.04 7.74 7.78 1g1aC1 SER 149 H -0.01 0.02 0.01 -0.55 8.46 7.94 1g1aC1 SER 149 HA -0.01 -0.12 0.34 -0.75 4.49 3.95 1g1aC1 SER 149 HB2 -0.00 0.09 -0.20 -0.04 3.95 3.80 1g1aC1 SER 149 HB3 -0.01 -0.01 0.05 -0.04 3.93 3.92 1g1aC1 VAL 150 H -0.01 0.04 -0.20 -0.55 8.24 7.52 1g1aC1 VAL 150 HA -0.01 0.09 0.55 -0.75 4.13 4.02 1g1aC1 VAL 150 HB -0.01 -0.05 -0.10 -0.04 2.12 1.92 1g1aC1 VAL 150 HG13 -0.00 -0.01 -0.03 -0.04 0.97 0.88 1g1aC1 VAL 150 HG23 -0.00 0.02 -0.45 -0.04 0.95 0.47 1g1aC1 THR 151 H -0.01 0.11 -0.03 -0.55 8.28 7.80 1g1aC1 THR 151 HA -0.02 -0.11 0.31 -0.75 4.39 3.82 1g1aC1 THR 151 HB -0.01 0.01 0.04 -0.04 4.32 4.31 1g1aC1 THR 151 HG23 -0.02 0.01 -0.19 -0.04 1.22 0.98 1g1aC1 LEU 152 H -0.03 -0.05 0.05 -0.55 8.37 7.80 1g1aC1 LEU 152 HA -0.03 0.20 0.54 -0.75 4.35 4.30 1g1aC1 LEU 152 HB2 -0.06 -0.11 0.03 -0.04 1.64 1.46 1g1aC1 LEU 152 HB3 -0.07 0.13 0.00 -0.04 1.64 1.67 1g1aC1 LEU 152 HG -0.04 -0.08 -0.06 -0.04 1.64 1.41 1g1aC1 LEU 152 HD13 -0.09 -0.02 -0.07 -0.04 0.93 0.71 1g1aC1 LEU 152 HD23 -0.03 0.07 -0.13 -0.04 0.89 0.75 1g1aC1 PRO 153 HA -0.04 0.04 0.47 -0.51 4.44 4.40 1g1aC1 PRO 153 HB2 -0.05 -0.02 0.01 -0.04 2.28 2.18 1g1aC1 PRO 153 HB3 -0.02 0.03 0.11 -0.04 2.02 2.10 1g1aC1 PRO 153 HG2 -0.01 0.01 0.12 -0.04 2.03 2.10 1g1aC1 PRO 153 HG3 -0.02 0.10 0.10 -0.04 2.03 2.17 1g1aC1 PRO 153 HD2 -0.04 0.08 0.22 -0.04 3.68 3.89 1g1aC1 PRO 153 HD3 -0.03 0.23 0.28 -0.04 3.65 4.09 1g1aC1 LEU 154 H -0.05 0.16 0.16 -0.55 8.37 8.10 1g1aC1 LEU 154 HA -0.19 0.21 0.82 -0.75 4.35 4.43 1g1aC1 LEU 154 HB2 -0.05 -0.04 -0.06 -0.04 1.64 1.46 1g1aC1 LEU 154 HB3 -0.06 -0.09 -0.17 -0.04 1.64 1.28 1g1aC1 LEU 154 HG -0.06 0.13 -0.30 -0.04 1.64 1.37 1g1aC1 LEU 154 HD13 -0.05 -0.01 -0.16 -0.04 0.93 0.67 1g1aC1 LEU 154 HD23 -0.09 0.04 -0.26 -0.04 0.89 0.54 1g1aC1 PHE 155 H -0.13 0.62 0.33 -0.55 8.34 8.61 1g1aC1 PHE 155 HA -0.28 0.13 0.62 -0.75 4.62 4.34 1g1aC1 PHE 155 HB2 -0.12 -0.13 0.24 -0.04 3.15 3.10 1g1aC1 PHE 155 HB3 -0.47 0.05 0.00 -0.04 3.06 2.60 1g1aC1 PHE 155 HD2 -0.10 -0.05 -0.11 -0.04 7.28 6.98 1g1aC1 PHE 155 HE2 -0.11 0.02 -0.23 -0.04 7.38 7.03 1g1aC1 PHE 155 HZ 0.07 0.17 -0.27 -0.04 7.32 7.24 1g1aC1 THR 156 H -0.15 0.20 0.27 -0.55 8.28 8.05 1g1aC1 THR 156 HA -0.03 0.24 1.01 -0.75 4.39 4.86 1g1aC1 THR 156 HB -0.01 -0.04 0.20 -0.04 4.32 4.42 1g1aC1 THR 156 HG23 -0.02 0.06 -0.07 -0.04 1.22 1.15 1g1aC1 GLU 157 H 0.01 0.16 0.17 -0.55 8.60 8.39 1g1aC1 GLU 157 HA 0.12 0.10 0.35 -0.75 4.29 4.11 1g1aC1 GLU 157 HB2 0.02 -0.00 0.09 -0.04 2.09 2.16 1g1aC1 GLU 157 HB3 0.03 0.10 0.07 -0.04 1.99 2.15 1g1aC1 GLU 157 HG2 -0.01 0.38 -0.08 -0.04 2.34 2.60 1g1aC1 GLU 157 HG3 0.08 -0.06 -0.16 -0.04 2.34 2.16 1g1aC1 THR 158 H -0.00 -0.07 -0.47 -0.55 8.28 7.18 1g1aC1 THR 158 HA 0.05 0.33 0.93 -0.75 4.39 4.94 1g1aC1 THR 158 HB 0.02 0.04 0.12 -0.04 4.32 4.46 1g1aC1 THR 158 HG23 0.01 -0.00 -0.11 -0.04 1.22 1.07 1g1aC1 THR 159 H -0.06 0.34 -0.21 -0.55 8.28 7.79 1g1aC1 THR 159 HA 0.03 0.02 0.54 -0.75 4.39 4.23 1g1aC1 THR 159 HB -0.56 0.05 0.11 -0.04 4.32 3.88 1g1aC1 THR 159 HG23 0.09 0.07 -0.00 -0.04 1.22 1.34 1g1aC1 ALA 160 H 0.10 0.05 0.17 -0.55 8.40 8.18 1g1aC1 ALA 160 HA 0.14 0.06 0.40 -0.75 4.34 4.19 1g1aC1 ALA 160 HB3 0.09 0.01 0.08 -0.04 1.41 1.55 1g1aC1 TYR 161 H 0.26 0.07 0.15 -0.55 8.29 8.22 1g1aC1 TYR 161 HA -0.01 0.11 0.46 -0.75 4.56 4.37 1g1aC1 TYR 161 HB2 0.08 -0.04 0.16 -0.04 3.06 3.21 1g1aC1 TYR 161 HB3 -0.01 -0.01 0.00 -0.04 2.98 2.92 1g1aC1 TYR 161 HD2 -0.12 0.03 -0.09 -0.04 7.15 6.94 1g1aC1 TYR 161 HE2 -0.30 0.05 -0.02 -0.04 6.85 6.54 1g1aC1 ALA 162 H -0.05 0.56 0.18 -0.55 8.40 8.55 1g1aC1 ALA 162 HA 0.06 0.08 0.45 -0.75 4.34 4.18 1g1aC1 ALA 162 HB3 0.07 0.02 -0.10 -0.04 1.41 1.36 1g1aC1 PRO 163 HA -0.08 0.06 0.44 -0.51 4.44 4.35 1g1aC1 PRO 163 HB2 -0.07 -0.16 -0.36 -0.04 2.28 1.65 1g1aC1 PRO 163 HB3 -0.18 0.05 -0.06 -0.04 2.02 1.79 1g1aC1 PRO 163 HG2 -0.00 0.04 0.03 -0.04 2.03 2.05 1g1aC1 PRO 163 HG3 -0.04 0.05 0.04 -0.04 2.03 2.04 1g1aC1 PRO 163 HD2 0.03 0.16 -0.03 -0.04 3.68 3.81 1g1aC1 PRO 163 HD3 -0.06 0.16 0.13 -0.04 3.65 3.84 1g1aC1 SER 164 H 0.02 0.05 0.20 -0.55 8.46 8.18 1g1aC1 SER 164 HA 0.02 0.36 1.04 -0.75 4.49 5.16 1g1aC1 SER 164 HB2 0.03 -0.01 0.13 -0.04 3.95 4.06 1g1aC1 SER 164 HB3 0.04 0.13 -0.00 -0.04 3.93 4.06 1g1aC1 SER 165 H 0.03 0.02 0.02 -0.55 8.46 7.98 1g1aC1 SER 165 HA 0.03 0.38 0.90 -0.75 4.49 5.05 1g1aC1 SER 165 HB2 0.04 0.09 0.14 -0.04 3.95 4.18 1g1aC1 SER 165 HB3 0.06 0.10 -0.07 -0.04 3.93 3.97 1g1aC1 PRO 166 HA 0.14 0.14 0.41 -0.51 4.44 4.62 1g1aC1 PRO 166 HB2 -0.18 -0.03 0.08 -0.04 2.28 2.11 1g1aC1 PRO 166 HB3 0.26 0.07 0.08 -0.04 2.02 2.39 1g1aC1 PRO 166 HG2 -0.03 0.10 0.09 -0.04 2.03 2.15 1g1aC1 PRO 166 HG3 0.06 0.12 0.07 -0.04 2.03 2.23 1g1aC1 PRO 166 HD2 -0.03 0.07 0.23 -0.04 3.68 3.91 1g1aC1 PRO 166 HD3 0.01 0.25 0.22 -0.04 3.65 4.09 1g1aC1 TYR 167 H 0.08 0.15 -0.17 -0.55 8.29 7.80 1g1aC1 TYR 167 HA 0.12 0.10 0.39 -0.75 4.56 4.41 1g1aC1 TYR 167 HB2 -0.11 0.07 0.06 -0.04 3.06 3.03 1g1aC1 TYR 167 HB3 -0.04 -0.06 0.08 -0.04 2.98 2.93 1g1aC1 TYR 167 HD2 0.02 0.01 -0.02 -0.04 7.15 7.13 1g1aC1 TYR 167 HE2 0.01 -0.00 -0.14 -0.04 6.85 6.68 1g1aC1 SER 168 H 0.08 0.06 -0.16 -0.55 8.46 7.89 1g1aC1 SER 168 HA -0.31 0.04 0.40 -0.75 4.49 3.86 1g1aC1 SER 168 HB2 -0.15 0.11 -0.12 -0.04 3.95 3.75 1g1aC1 SER 168 HB3 0.00 -0.02 0.06 -0.04 3.93 3.94 1g1aC1 ALA 169 H -0.01 0.60 -0.27 -0.55 8.40 8.18 1g1aC1 ALA 169 HA -0.05 0.08 0.40 -0.75 4.34 4.01 1g1aC1 ALA 169 HB3 0.03 0.04 0.01 -0.04 1.41 1.46 1g1aC1 SER 170 H 0.03 0.55 -0.12 -0.55 8.46 8.37 1g1aC1 SER 170 HA -0.04 0.03 0.39 -0.75 4.49 4.12 1g1aC1 SER 170 HB2 -0.02 -0.06 0.04 -0.04 3.95 3.87 1g1aC1 SER 170 HB3 0.09 -0.01 0.08 -0.04 3.93 4.06 1g1aC1 LYS 171 H -0.27 0.42 -0.18 -0.55 8.42 7.84 1g1aC1 LYS 171 HA -0.12 0.08 0.48 -0.75 4.32 4.00 1g1aC1 LYS 171 HB2 -0.35 0.04 0.16 -0.04 1.87 1.68 1g1aC1 LYS 171 HB3 -0.24 -0.05 0.08 -0.04 1.79 1.53 1g1aC1 LYS 171 HG2 -0.84 0.12 0.05 -0.04 1.46 0.74 1g1aC1 LYS 171 HG3 -0.56 -0.11 0.01 -0.04 1.46 0.76 1g1aC1 LYS 171 HD2 -0.15 0.03 0.02 -0.04 1.69 1.54 1g1aC1 LYS 171 HD3 -0.16 -0.06 -0.02 -0.04 1.68 1.41 1g1aC1 LYS 171 HE2 -0.15 -0.11 0.06 -0.04 2.99 2.75 1g1aC1 LYS 171 HE3 -0.16 -0.04 0.12 -0.04 2.99 2.87 1g1aC1 ALA 172 H -0.20 0.60 -0.09 -0.55 8.40 8.17 1g1aC1 ALA 172 HA -0.26 -0.00 0.42 -0.75 4.34 3.75 1g1aC1 ALA 172 HB3 -0.17 0.03 0.16 -0.04 1.41 1.39 1g1aC1 SER 173 H -0.09 0.42 -0.34 -0.55 8.46 7.91 1g1aC1 SER 173 HA -0.00 0.04 0.43 -0.75 4.49 4.20 1g1aC1 SER 173 HB2 -0.03 0.12 0.13 -0.04 3.95 4.13 1g1aC1 SER 173 HB3 0.01 -0.05 0.02 -0.04 3.93 3.86 1g1aC1 SER 174 H -0.04 0.43 -0.05 -0.55 8.46 8.26 1g1aC1 SER 174 HA -0.07 -0.00 0.49 -0.75 4.49 4.16 1g1aC1 SER 174 HB2 0.05 -0.05 0.17 -0.04 3.95 4.07 1g1aC1 SER 174 HB3 0.04 0.17 0.22 -0.04 3.93 4.32 1g1aC1 ASP 175 H -0.03 0.43 -0.38 -0.55 8.40 7.86 1g1aC1 ASP 175 HA -0.04 0.01 0.34 -0.75 4.63 4.19 1g1aC1 ASP 175 HB2 0.00 0.24 0.19 -0.04 2.71 3.10 1g1aC1 ASP 175 HB3 0.11 -0.02 -0.04 -0.04 2.70 2.71 1g1aC1 HIS 176 H -0.14 0.45 -0.06 -0.55 8.41 8.11 1g1aC1 HIS 176 HA -0.04 0.02 0.41 -0.75 4.63 4.27 1g1aC1 HIS 176 HB2 0.01 0.10 0.18 -0.04 3.26 3.51 1g1aC1 HIS 176 HB3 -0.00 -0.04 0.01 -0.04 3.20 3.12 1g1aC1 HIS 176 HD2 0.02 -0.05 -0.04 -0.04 6.97 6.86 1g1aC1 HIS 176 HE1 -0.54 -0.01 -0.00 -0.04 7.75 7.15 1g1aC1 LEU 177 H 0.02 0.54 -0.17 -0.55 8.37 8.22 1g1aC1 LEU 177 HA 0.15 -0.00 0.39 -0.75 4.35 4.13 1g1aC1 LEU 177 HB2 -0.18 0.11 0.14 -0.04 1.64 1.67 1g1aC1 LEU 177 HB3 -0.39 -0.03 -0.02 -0.04 1.64 1.15 1g1aC1 LEU 177 HG 0.00 0.14 0.03 -0.04 1.64 1.77 1g1aC1 LEU 177 HD13 -0.07 -0.04 -0.03 -0.04 0.93 0.75 1g1aC1 LEU 177 HD23 0.09 -0.02 -0.02 -0.04 0.89 0.90 1g1aC1 VAL 178 H -0.16 0.56 -0.14 -0.55 8.24 7.95 1g1aC1 VAL 178 HA -0.21 -0.00 0.31 -0.75 4.13 3.47 1g1aC1 VAL 178 HB -0.13 0.13 0.13 -0.04 2.12 2.21 1g1aC1 VAL 178 HG13 0.05 -0.00 -0.15 -0.04 0.97 0.84 1g1aC1 VAL 178 HG23 -0.45 0.04 0.03 -0.04 0.95 0.52 1g1aC1 ARG 179 H 0.03 0.48 -0.17 -0.55 8.46 8.25 1g1aC1 ARG 179 HA 0.02 0.09 0.54 -0.75 4.34 4.24 1g1aC1 ARG 179 HB2 0.04 0.05 0.13 -0.04 1.90 2.08 1g1aC1 ARG 179 HB3 0.00 -0.03 0.03 -0.04 1.80 1.76 1g1aC1 ARG 179 HG2 0.02 -0.00 -0.06 -0.04 1.67 1.58 1g1aC1 ARG 179 HG3 0.03 0.13 -0.01 -0.04 1.67 1.79 1g1aC1 ARG 179 HD2 -0.02 -0.03 -0.04 -0.04 3.22 3.09 1g1aC1 ARG 179 HD3 -0.02 0.02 -0.03 -0.04 3.22 3.16 1g1aC1 ALA 180 H 0.12 0.61 -0.07 -0.55 8.40 8.51 1g1aC1 ALA 180 HA -0.00 0.00 0.43 -0.75 4.34 4.02 1g1aC1 ALA 180 HB3 0.14 0.01 0.10 -0.04 1.41 1.62 1g1aC1 TRP 181 H 0.44 0.55 -0.22 -0.55 7.97 8.19 1g1aC1 TRP 181 HA -0.04 0.00 0.44 -0.75 4.62 4.27 1g1aC1 TRP 181 HB2 -0.11 0.14 0.11 -0.04 3.23 3.32 1g1aC1 TRP 181 HB3 -0.11 0.02 -0.05 -0.04 3.23 3.05 1g1aC1 TRP 181 HD1 -0.07 0.06 -0.05 -0.04 7.22 7.12 1g1aC1 TRP 181 HE1 -0.14 -0.01 -0.20 -0.04 10.20 9.80 1g1aC1 TRP 181 HE3 0.00 0.12 -0.02 -0.04 7.59 7.65 1g1aC1 TRP 181 HZ2 0.12 -0.02 -0.05 -0.04 7.44 7.45 1g1aC1 TRP 181 HZ3 0.09 -0.04 -0.03 -0.04 7.13 7.11 1g1aC1 TRP 181 HH2 0.38 -0.05 -0.04 -0.04 7.19 7.45 1g1aC1 ARG 182 H 0.08 0.31 -0.39 -0.55 8.46 7.92 1g1aC1 ARG 182 HA -0.05 0.18 0.53 -0.75 4.34 4.24 1g1aC1 ARG 182 HB2 -0.02 0.03 0.22 -0.04 1.90 2.09 1g1aC1 ARG 182 HB3 0.01 0.11 0.31 -0.04 1.80 2.18 1g1aC1 ARG 182 HG2 -0.01 -0.05 0.07 -0.04 1.67 1.63 1g1aC1 ARG 182 HG3 -0.02 -0.00 -0.30 -0.04 1.67 1.31 1g1aC1 ARG 182 HD2 -0.03 -0.01 -0.16 -0.04 3.22 2.98 1g1aC1 ARG 182 HD3 -0.03 -0.07 0.06 -0.04 3.22 3.14 1g1aC1 ARG 183 H -0.03 0.51 0.10 -0.55 8.46 8.48 1g1aC1 ARG 183 HA -0.05 0.08 0.43 -0.75 4.34 4.05 1g1aC1 ARG 183 HB2 -0.07 -0.00 0.10 -0.04 1.90 1.88 1g1aC1 ARG 183 HB3 -0.07 -0.04 0.07 -0.04 1.80 1.72 1g1aC1 ARG 183 HG2 -0.03 0.01 0.06 -0.04 1.67 1.67 1g1aC1 ARG 183 HG3 -0.04 -0.04 0.02 -0.04 1.67 1.57 1g1aC1 ARG 183 HD2 -0.03 0.02 0.03 -0.04 3.22 3.20 1g1aC1 ARG 183 HD3 -0.03 0.00 0.02 -0.04 3.22 3.17 1g1aC1 THR 184 H -0.22 0.47 -0.28 -0.55 8.28 7.70 1g1aC1 THR 184 HA -0.27 0.14 0.82 -0.75 4.39 4.31 1g1aC1 THR 184 HB -0.88 0.09 0.11 -0.04 4.32 3.59 1g1aC1 THR 184 HG23 -1.05 -0.03 -0.10 -0.04 1.22 0.00 1g1aC1 TYR 185 H -0.23 0.44 0.00 -0.55 8.29 7.95 1g1aC1 TYR 185 HA -0.03 0.21 1.02 -0.75 4.56 5.00 1g1aC1 TYR 185 HB2 -0.13 0.07 0.11 -0.04 3.06 3.06 1g1aC1 TYR 185 HB3 0.04 -0.02 0.14 -0.04 2.98 3.10 1g1aC1 TYR 185 HD2 -0.59 0.05 0.01 -0.04 7.15 6.58 1g1aC1 TYR 185 HE2 -1.21 -0.04 -0.05 -0.04 6.85 5.51 1g1aC1 GLY 186 H -0.02 0.33 -0.03 -0.55 8.43 8.16 1g1aC1 GLY 186 HA2 0.03 0.11 0.33 -0.51 4.01 3.97 1g1aC1 GLY 186 HA3 0.22 0.03 0.47 -0.51 4.01 4.21 1g1aC1 LEU 187 H -0.17 0.14 -0.19 -0.55 8.37 7.61 1g1aC1 LEU 187 HA -1.76 0.15 0.33 -0.75 4.35 2.32 1g1aC1 LEU 187 HB2 -0.21 -0.01 -0.04 -0.04 1.64 1.34 1g1aC1 LEU 187 HB3 -0.11 -0.11 -0.19 -0.04 1.64 1.19 1g1aC1 LEU 187 HG -0.22 0.02 -0.38 -0.04 1.64 1.02 1g1aC1 LEU 187 HD13 -0.58 0.03 -0.11 -0.04 0.93 0.22 1g1aC1 LEU 187 HD23 -0.14 -0.04 -0.14 -0.04 0.89 0.54 1g1aC1 PRO 188 HA -0.06 0.01 0.59 -0.51 4.44 4.47 1g1aC1 PRO 188 HB2 0.04 0.07 0.19 -0.04 2.28 2.54 1g1aC1 PRO 188 HB3 0.05 0.03 0.15 -0.04 2.02 2.21 1g1aC1 PRO 188 HG2 0.08 -0.14 -0.02 -0.04 2.03 1.91 1g1aC1 PRO 188 HG3 0.23 0.21 0.08 -0.04 2.03 2.51 1g1aC1 PRO 188 HD2 -1.65 -0.03 0.16 -0.04 3.68 2.11 1g1aC1 PRO 188 HD3 -0.57 0.30 0.24 -0.04 3.65 3.58 1g1aC1 THR 189 H -0.03 0.27 0.31 -0.55 8.28 8.29 1g1aC1 THR 189 HA 0.13 0.22 1.06 -0.75 4.39 5.05 1g1aC1 THR 189 HB 0.13 -0.02 0.06 -0.04 4.32 4.44 1g1aC1 THR 189 HG23 -0.06 0.03 -0.15 -0.04 1.22 1.00 1g1aC1 ILE 190 H 0.16 0.67 0.42 -0.55 8.25 8.94 1g1aC1 ILE 190 HA 0.01 0.23 0.88 -0.75 4.18 4.54 1g1aC1 ILE 190 HB -0.09 -0.08 -0.06 -0.04 1.89 1.62 1g1aC1 ILE 190 HG12 0.00 0.06 -0.27 -0.04 1.49 1.24 1g1aC1 ILE 190 HG13 0.00 -0.03 -0.56 -0.04 1.21 0.58 1g1aC1 ILE 190 HG23 -0.04 0.02 -0.17 -0.04 0.93 0.69 1g1aC1 ILE 190 HD13 -0.02 0.02 -0.42 -0.04 0.88 0.42 1g1aC1 VAL 191 H 0.01 0.58 0.29 -0.55 8.24 8.57 1g1aC1 VAL 191 HA 0.21 0.29 1.17 -0.75 4.13 5.03 1g1aC1 VAL 191 HB 0.06 -0.02 0.08 -0.04 2.12 2.19 1g1aC1 VAL 191 HG13 0.15 -0.03 -0.22 -0.04 0.97 0.83 1g1aC1 VAL 191 HG23 0.12 0.01 -0.20 -0.04 0.95 0.84 1g1aC1 THR 192 H 0.15 0.59 0.31 -0.55 8.28 8.78 1g1aC1 THR 192 HA 0.11 0.27 1.15 -0.75 4.39 5.17 1g1aC1 THR 192 HB 0.11 -0.03 -0.06 -0.04 4.32 4.30 1g1aC1 THR 192 HG23 0.16 0.00 -0.22 -0.04 1.22 1.12 1g1aC1 ASN 193 H 0.06 0.52 0.21 -0.55 8.53 8.77 1g1aC1 ASN 193 HA -0.07 0.18 0.52 -0.75 4.76 4.63 1g1aC1 ASN 193 HB2 0.08 -0.03 -0.02 -0.04 2.88 2.87 1g1aC1 ASN 193 HB3 -0.12 -0.06 -0.37 -0.04 2.79 2.20 1g1aC1 ASN 193 HD21 0.02 0.07 -0.24 -0.04 7.03 6.84 1g1aC1 ASN 193 HD22 0.08 -0.01 -0.24 -0.04 7.74 7.53 1g1aC1 CYS 194 H -0.09 0.51 0.28 -0.55 8.50 8.65 1g1aC1 CYS 194 HA -0.07 0.25 1.17 -0.75 4.58 5.17 1g1aC1 CYS 194 HB2 -0.40 -0.01 0.15 -0.04 2.97 2.66 1g1aC1 CYS 194 HB3 -0.36 -0.02 -0.02 -0.04 2.97 2.53 1g1aC1 SER 195 H -0.07 0.34 0.28 -0.55 8.46 8.47 1g1aC1 SER 195 HA -0.03 0.02 0.74 -0.75 4.49 4.47 1g1aC1 SER 195 HB2 -0.06 -0.00 0.33 -0.04 3.95 4.19 1g1aC1 SER 195 HB3 0.04 -0.07 0.12 -0.04 3.93 3.98 1g1aC1 ASN 196 H -0.19 0.09 0.21 -0.55 8.53 8.10 1g1aC1 ASN 196 HA -0.03 0.01 0.43 -0.75 4.76 4.42 1g1aC1 ASN 196 HB2 -1.16 -0.00 0.03 -0.04 2.88 1.71 1g1aC1 ASN 196 HB3 -0.57 0.08 -0.03 -0.04 2.79 2.23 1g1aC1 ASN 196 HD21 -0.09 0.01 0.02 -0.04 7.03 6.93 1g1aC1 ASN 196 HD22 -0.16 0.03 0.02 -0.04 7.74 7.59 1g1aC1 ASN 197 H 0.20 0.08 0.24 -0.55 8.53 8.50 1g1aC1 ASN 197 HA 0.27 0.47 0.91 -0.75 4.76 5.66 1g1aC1 ASN 197 HB2 0.28 -0.08 0.09 -0.04 2.88 3.13 1g1aC1 ASN 197 HB3 0.07 -0.01 0.00 -0.04 2.79 2.81 1g1aC1 ASN 197 HD21 0.41 0.02 -0.08 -0.04 7.03 7.33 1g1aC1 ASN 197 HD22 -0.11 -0.04 -0.04 -0.04 7.74 7.51 1g1aC1 TYR 198 H 0.12 0.44 0.30 -0.55 8.29 8.60 1g1aC1 TYR 198 HA 0.33 0.13 0.54 -0.75 4.56 4.80 1g1aC1 TYR 198 HB2 0.24 0.00 0.06 -0.04 3.06 3.32 1g1aC1 TYR 198 HB3 0.50 0.04 -0.21 -0.04 2.98 3.26 1g1aC1 TYR 198 HD2 0.46 0.03 -0.30 -0.04 7.15 7.30 1g1aC1 TYR 198 HE2 0.32 0.05 -0.64 -0.04 6.85 6.54 1g1aC1 GLY 199 H 0.37 0.26 0.14 -0.55 8.43 8.65 1g1aC1 GLY 199 HA2 0.12 0.06 0.29 -0.51 4.01 3.97 1g1aC1 GLY 199 HA3 -0.37 0.08 0.87 -0.51 4.01 4.08 1g1aC1 PRO 200 HA -1.59 0.06 0.51 -0.51 4.44 2.91 1g1aC1 PRO 200 HB2 -1.58 0.11 -0.04 -0.04 2.28 0.73 1g1aC1 PRO 200 HB3 -2.91 0.08 0.08 -0.04 2.02 -0.77 1g1aC1 PRO 200 HG2 -0.47 0.03 0.06 -0.04 2.03 1.61 1g1aC1 PRO 200 HG3 -0.41 0.11 0.04 -0.04 2.03 1.74 1g1aC1 PRO 200 HD2 -0.53 -0.01 0.25 -0.04 3.68 3.35 1g1aC1 PRO 200 HD3 -0.15 0.17 0.07 -0.04 3.65 3.70 1g1aC1 TYR 201 H -2.97 0.17 0.11 -0.55 8.29 5.05 1g1aC1 TYR 201 HA -1.68 0.03 0.24 -0.75 4.56 2.40 1g1aC1 TYR 201 HB2 -0.30 0.29 0.04 -0.04 3.06 3.05 1g1aC1 TYR 201 HB3 -0.13 -0.04 0.12 -0.04 2.98 2.89 1g1aC1 TYR 201 HD2 -0.64 -0.01 -0.21 -0.04 7.15 6.25 1g1aC1 TYR 201 HE2 -0.12 0.01 -0.07 -0.04 6.85 6.63 1g1aC1 HIS 202 H -0.03 0.16 -0.33 -0.55 8.41 7.66 1g1aC1 HIS 202 HA -0.52 -0.03 0.49 -0.75 4.63 3.82 1g1aC1 HIS 202 HB2 -0.15 0.21 0.01 -0.04 3.26 3.29 1g1aC1 HIS 202 HB3 0.04 0.02 0.01 -0.04 3.20 3.23 1g1aC1 HIS 202 HD2 -0.74 -0.07 0.10 -0.04 6.97 6.22 1g1aC1 HIS 202 HE1 0.20 0.10 0.11 -0.04 7.75 8.11 1g1aC1 PHE 203 H 0.50 0.02 0.14 -0.55 8.34 8.45 1g1aC1 PHE 203 HA 0.35 0.18 0.34 -0.75 4.62 4.74 1g1aC1 PHE 203 HB2 0.06 -0.10 0.14 -0.04 3.15 3.20 1g1aC1 PHE 203 HB3 0.03 -0.07 -0.01 -0.04 3.06 2.97 1g1aC1 PHE 203 HD2 0.18 -0.03 -0.00 -0.04 7.28 7.39 1g1aC1 PHE 203 HE2 0.07 0.08 -0.01 -0.04 7.38 7.47 1g1aC1 PHE 203 HZ -0.19 0.13 -0.18 -0.04 7.32 7.04 1g1aC1 PRO 204 HA 0.07 0.09 0.30 -0.51 4.44 4.39 1g1aC1 PRO 204 HB2 -0.02 0.03 -0.05 -0.04 2.28 2.20 1g1aC1 PRO 204 HB3 0.01 0.08 0.06 -0.04 2.02 2.13 1g1aC1 PRO 204 HG2 -0.21 0.08 0.06 -0.04 2.03 1.91 1g1aC1 PRO 204 HG3 0.01 0.05 0.11 -0.04 2.03 2.17 1g1aC1 PRO 204 HD2 -0.15 0.08 0.12 -0.04 3.68 3.69 1g1aC1 PRO 204 HD3 -0.38 0.13 0.20 -0.04 3.65 3.56 1g1aC1 GLU 205 H 0.08 0.03 -0.36 -0.55 8.60 7.80 1g1aC1 GLU 205 HA -0.01 0.24 0.63 -0.75 4.29 4.39 1g1aC1 GLU 205 HB2 0.03 -0.07 -0.07 -0.04 2.09 1.95 1g1aC1 GLU 205 HB3 0.01 0.03 0.08 -0.04 1.99 2.07 1g1aC1 GLU 205 HG2 0.02 0.04 -0.03 -0.04 2.34 2.32 1g1aC1 GLU 205 HG3 0.01 0.05 -0.13 -0.04 2.34 2.23 1g1aC1 LYS 206 H -0.06 0.43 -0.28 -0.55 8.42 7.96 1g1aC1 LYS 206 HA -0.08 0.04 0.49 -0.75 4.32 4.01 1g1aC1 LYS 206 HB2 -0.59 0.12 -0.02 -0.04 1.87 1.34 1g1aC1 LYS 206 HB3 -0.45 -0.11 0.06 -0.04 1.79 1.25 1g1aC1 LYS 206 HG2 -0.13 0.07 0.03 -0.04 1.46 1.39 1g1aC1 LYS 206 HG3 -0.65 -0.06 0.04 -0.04 1.46 0.75 1g1aC1 LYS 206 HD2 -0.03 -0.02 0.03 -0.04 1.69 1.62 1g1aC1 LYS 206 HD3 -0.04 0.05 -0.12 -0.04 1.68 1.52 1g1aC1 LYS 206 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.96 1g1aC1 LYS 206 HE3 0.03 -0.04 0.02 -0.04 2.99 2.96 1g1aC1 LEU 207 H -0.01 0.07 0.14 -0.55 8.37 8.02 1g1aC1 LEU 207 HA 0.00 0.15 0.32 -0.75 4.35 4.07 1g1aC1 LEU 207 HB2 0.10 0.04 0.14 -0.04 1.64 1.88 1g1aC1 LEU 207 HB3 0.15 -0.10 0.18 -0.04 1.64 1.83 1g1aC1 LEU 207 HG -0.04 -0.01 -0.19 -0.04 1.64 1.36 1g1aC1 LEU 207 HD13 0.07 0.02 -0.04 -0.04 0.93 0.93 1g1aC1 LEU 207 HD23 0.30 -0.01 -0.00 -0.04 0.89 1.13 1g1aC1 ILE 208 H -0.07 0.05 -0.03 -0.55 8.25 7.64 1g1aC1 ILE 208 HA -0.16 0.08 0.38 -0.75 4.18 3.73 1g1aC1 ILE 208 HB -0.02 -0.02 0.07 -0.04 1.89 1.88 1g1aC1 ILE 208 HG12 -0.40 0.06 -0.03 -0.04 1.49 1.08 1g1aC1 ILE 208 HG13 -0.48 -0.07 0.01 -0.04 1.21 0.62 1g1aC1 ILE 208 HG23 -0.09 0.01 -0.13 -0.04 0.93 0.67 1g1aC1 ILE 208 HD13 -0.84 -0.00 -0.06 -0.04 0.88 -0.07 1g1aC1 PRO 209 HA -0.56 0.02 0.39 -0.51 4.44 3.79 1g1aC1 PRO 209 HB2 -0.15 0.17 -0.11 -0.04 2.28 2.14 1g1aC1 PRO 209 HB3 -0.34 0.04 -0.09 -0.04 2.02 1.59 1g1aC1 PRO 209 HG2 -0.30 0.05 -0.17 -0.04 2.03 1.57 1g1aC1 PRO 209 HG3 -0.07 -0.02 -0.06 -0.04 2.03 1.84 1g1aC1 PRO 209 HD2 -0.25 0.06 -0.56 -0.04 3.68 2.88 1g1aC1 PRO 209 HD3 -0.12 -0.09 -0.02 -0.04 3.65 3.38 1g1aC1 LEU 210 H -0.13 0.71 -0.24 -0.55 8.37 8.17 1g1aC1 LEU 210 HA -0.08 0.08 0.44 -0.75 4.35 4.04 1g1aC1 LEU 210 HB2 -0.05 0.08 -0.11 -0.04 1.64 1.52 1g1aC1 LEU 210 HB3 -0.05 0.01 0.01 -0.04 1.64 1.58 1g1aC1 LEU 210 HG -0.03 -0.00 -0.14 -0.04 1.64 1.42 1g1aC1 LEU 210 HD13 -0.03 -0.02 0.05 -0.04 0.93 0.89 1g1aC1 LEU 210 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 1g1aC1 VAL 211 H -0.11 0.41 -0.17 -0.55 8.24 7.83 1g1aC1 VAL 211 HA -0.09 0.09 0.42 -0.75 4.13 3.79 1g1aC1 VAL 211 HB -0.12 0.03 0.13 -0.04 2.12 2.12 1g1aC1 VAL 211 HG13 -0.12 -0.01 -0.11 -0.04 0.97 0.69 1g1aC1 VAL 211 HG23 -0.07 0.04 -0.00 -0.04 0.95 0.88 1g1aC1 ILE 212 H -0.17 0.46 -0.09 -0.55 8.25 7.91 1g1aC1 ILE 212 HA -0.16 0.02 0.31 -0.75 4.18 3.59 1g1aC1 ILE 212 HB -0.29 0.10 0.14 -0.04 1.89 1.80 1g1aC1 ILE 212 HG12 -0.12 -0.02 0.01 -0.04 1.49 1.32 1g1aC1 ILE 212 HG13 -0.17 0.14 0.09 -0.04 1.21 1.23 1g1aC1 ILE 212 HG23 -0.07 -0.01 -0.14 -0.04 0.93 0.68 1g1aC1 ILE 212 HD13 -0.11 -0.04 -0.15 -0.04 0.88 0.54 1g1aC1 LEU 213 H -0.14 0.58 -0.17 -0.55 8.37 8.09 1g1aC1 LEU 213 HA -0.05 0.04 0.51 -0.75 4.35 4.10 1g1aC1 LEU 213 HB2 -0.06 0.08 0.13 -0.04 1.64 1.75 1g1aC1 LEU 213 HB3 -0.02 -0.04 -0.01 -0.04 1.64 1.52 1g1aC1 LEU 213 HG -0.14 0.12 0.07 -0.04 1.64 1.65 1g1aC1 LEU 213 HD13 0.05 -0.00 -0.02 -0.04 0.93 0.92 1g1aC1 LEU 213 HD23 0.09 -0.02 -0.06 -0.04 0.89 0.86 1g1aC1 ASN 214 H -0.07 0.69 0.01 -0.55 8.53 8.62 1g1aC1 ASN 214 HA -0.03 -0.05 0.36 -0.75 4.76 4.28 1g1aC1 ASN 214 HB2 -0.06 0.11 0.12 -0.04 2.88 3.01 1g1aC1 ASN 214 HB3 -0.04 0.10 -0.22 -0.04 2.79 2.60 1g1aC1 ASN 214 HD21 -0.03 -0.13 -0.01 -0.04 7.03 6.82 1g1aC1 ASN 214 HD22 -0.04 0.18 0.01 -0.04 7.74 7.85 1g1aC1 ALA 215 H -0.08 0.51 -0.40 -0.55 8.40 7.88 1g1aC1 ALA 215 HA -0.00 0.08 0.34 -0.75 4.34 4.01 1g1aC1 ALA 215 HB3 -0.22 0.02 0.06 -0.04 1.41 1.24 1g1aC1 LEU 216 H -0.09 0.45 -0.03 -0.55 8.37 8.15 1g1aC1 LEU 216 HA 0.04 0.02 0.39 -0.75 4.35 4.05 1g1aC1 LEU 216 HB2 -0.03 0.05 0.17 -0.04 1.64 1.79 1g1aC1 LEU 216 HB3 -0.01 -0.07 0.06 -0.04 1.64 1.59 1g1aC1 LEU 216 HG -0.13 0.15 0.15 -0.04 1.64 1.77 1g1aC1 LEU 216 HD13 -0.03 -0.04 -0.05 -0.04 0.93 0.76 1g1aC1 LEU 216 HD23 -0.06 -0.01 0.03 -0.04 0.89 0.80 1g1aC1 GLU 217 H -0.01 0.53 -0.28 -0.55 8.60 8.30 1g1aC1 GLU 217 HA 0.01 0.03 0.54 -0.75 4.29 4.12 1g1aC1 GLU 217 HB2 -0.01 0.00 0.01 -0.04 2.09 2.05 1g1aC1 GLU 217 HB3 -0.00 -0.07 0.11 -0.04 1.99 1.98 1g1aC1 GLU 217 HG2 -0.01 -0.06 -0.03 -0.04 2.34 2.20 1g1aC1 GLU 217 HG3 -0.01 0.25 -0.04 -0.04 2.34 2.50 1g1aC1 GLY 218 H 0.04 0.63 -0.38 -0.55 8.43 8.17 1g1aC1 GLY 218 HA2 0.05 0.03 0.32 -0.51 4.01 3.90 1g1aC1 GLY 218 HA3 0.02 -0.04 0.50 -0.51 4.01 3.98 1g1aC1 LYS 219 H -0.00 0.62 0.02 -0.55 8.42 8.51 1g1aC1 LYS 219 HA -0.01 0.14 0.78 -0.75 4.32 4.47 1g1aC1 LYS 219 HB2 -0.02 -0.07 0.04 -0.04 1.87 1.78 1g1aC1 LYS 219 HB3 -0.02 -0.03 0.11 -0.04 1.79 1.81 1g1aC1 LYS 219 HG2 -0.01 0.03 -0.13 -0.04 1.46 1.31 1g1aC1 LYS 219 HG3 -0.01 0.01 -0.19 -0.04 1.46 1.23 1g1aC1 LYS 219 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.57 1g1aC1 LYS 219 HD3 -0.02 -0.03 -0.00 -0.04 1.68 1.59 1g1aC1 LYS 219 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1g1aC1 LYS 219 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 1g1aC1 PRO 220 HA -0.04 0.30 0.44 -0.51 4.44 4.64 1g1aC1 PRO 220 HB2 -0.06 -0.07 -0.01 -0.04 2.28 2.10 1g1aC1 PRO 220 HB3 -0.05 0.01 0.00 -0.04 2.02 1.94 1g1aC1 PRO 220 HG2 -0.03 -0.03 0.06 -0.04 2.03 1.98 1g1aC1 PRO 220 HG3 -0.03 0.09 0.06 -0.04 2.03 2.11 1g1aC1 PRO 220 HD2 -0.03 0.03 0.18 -0.04 3.68 3.83 1g1aC1 PRO 220 HD3 -0.02 0.19 0.21 -0.04 3.65 3.99 1g1aC1 LEU 221 H -0.07 0.60 0.01 -0.55 8.37 8.36 1g1aC1 LEU 221 HA -0.09 0.15 0.71 -0.75 4.35 4.36 1g1aC1 LEU 221 HB2 -0.12 -0.10 0.04 -0.04 1.64 1.42 1g1aC1 LEU 221 HB3 -0.11 -0.08 -0.00 -0.04 1.64 1.41 1g1aC1 LEU 221 HG -0.05 0.12 -0.26 -0.04 1.64 1.40 1g1aC1 LEU 221 HD13 -0.09 -0.03 -0.11 -0.04 0.93 0.66 1g1aC1 LEU 221 HD23 -0.07 0.02 -0.23 -0.04 0.89 0.57 1g1aC1 PRO 222 HA -0.23 0.26 0.49 -0.51 4.44 4.46 1g1aC1 PRO 222 HB2 -0.60 -0.08 -0.05 -0.04 2.28 1.52 1g1aC1 PRO 222 HB3 -0.45 0.01 -0.08 -0.04 2.02 1.47 1g1aC1 PRO 222 HG2 -0.12 0.01 -0.04 -0.04 2.03 1.84 1g1aC1 PRO 222 HG3 -0.14 0.06 -0.13 -0.04 2.03 1.77 1g1aC1 PRO 222 HD2 -0.10 0.02 0.09 -0.04 3.68 3.65 1g1aC1 PRO 222 HD3 -0.09 0.53 -0.24 -0.04 3.65 3.81 1g1aC1 ILE 223 H -0.23 0.58 0.33 -0.55 8.25 8.39 1g1aC1 ILE 223 HA -0.09 0.03 0.77 -0.75 4.18 4.14 1g1aC1 ILE 223 HB 0.03 0.08 0.12 -0.04 1.89 2.07 1g1aC1 ILE 223 HG12 0.02 -0.09 -0.05 -0.04 1.49 1.33 1g1aC1 ILE 223 HG13 -0.06 0.16 -0.24 -0.04 1.21 1.02 1g1aC1 ILE 223 HG23 0.11 -0.02 -0.28 -0.04 0.93 0.69 1g1aC1 ILE 223 HD13 0.12 -0.01 -0.05 -0.04 0.88 0.90 1g1aC1 TYR 224 H 0.05 0.08 0.03 -0.55 8.29 7.90 1g1aC1 TYR 224 HA -0.13 0.44 0.53 -0.75 4.56 4.64 1g1aC1 TYR 224 HB2 -0.06 -0.15 0.13 -0.04 3.06 2.94 1g1aC1 TYR 224 HB3 -0.08 -0.03 0.06 -0.04 2.98 2.90 1g1aC1 TYR 224 HD2 -0.06 0.09 0.03 -0.04 7.15 7.17 1g1aC1 TYR 224 HE2 -0.04 0.03 -0.04 -0.04 6.85 6.75 1g1aC1 GLY 225 H 0.01 0.70 0.25 -0.55 8.43 8.85 1g1aC1 GLY 225 HA2 0.40 0.06 0.36 -0.51 4.01 4.32 1g1aC1 GLY 225 HA3 0.15 -0.10 0.44 -0.51 4.01 3.98 1g1aC1 LYS 226 H 0.09 0.04 0.25 -0.55 8.42 8.25 1g1aC1 LYS 226 HA 0.09 0.28 0.70 -0.75 4.32 4.63 1g1aC1 LYS 226 HB2 0.04 -0.09 0.07 -0.04 1.87 1.85 1g1aC1 LYS 226 HB3 0.03 0.08 0.14 -0.04 1.79 2.00 1g1aC1 LYS 226 HG2 0.03 0.03 -0.10 -0.04 1.46 1.38 1g1aC1 LYS 226 HG3 0.03 -0.04 0.06 -0.04 1.46 1.47 1g1aC1 LYS 226 HD2 -0.00 0.05 0.01 -0.04 1.69 1.70 1g1aC1 LYS 226 HD3 -0.00 0.03 -0.00 -0.04 1.68 1.66 1g1aC1 LYS 226 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 1g1aC1 LYS 226 HE3 0.02 -0.01 0.01 -0.04 2.99 2.96 1g1aC1 GLY 227 H 0.10 0.58 -0.13 -0.55 8.43 8.44 1g1aC1 GLY 227 HA2 0.10 0.02 0.31 -0.51 4.01 3.92 1g1aC1 GLY 227 HA3 0.10 0.09 0.54 -0.51 4.01 4.23 1g1aC1 ASP 228 H 0.06 -0.02 -0.07 -0.55 8.40 7.83 1g1aC1 ASP 228 HA 0.11 0.14 0.27 -0.75 4.63 4.39 1g1aC1 ASP 228 HB2 0.02 -0.11 0.17 -0.04 2.71 2.75 1g1aC1 ASP 228 HB3 0.01 0.07 -0.01 -0.04 2.70 2.73 1g1aC1 GLN 229 H 0.01 -0.02 0.02 -0.55 8.47 7.94 1g1aC1 GLN 229 HA 0.05 0.20 0.49 -0.75 4.36 4.35 1g1aC1 GLN 229 HB2 0.02 -0.13 0.11 -0.04 2.15 2.10 1g1aC1 GLN 229 HB3 -0.03 0.08 -0.02 -0.04 2.02 2.00 1g1aC1 GLN 229 HG2 -0.12 0.07 0.08 -0.04 2.40 2.38 1g1aC1 GLN 229 HG3 -0.18 -0.09 0.08 -0.04 2.39 2.16 1g1aC1 GLN 229 HE21 -0.10 -0.01 0.02 -0.04 6.97 6.84 1g1aC1 GLN 229 HE22 -0.06 -0.05 0.02 -0.04 7.69 7.56 1g1aC1 ILE 230 H 0.02 0.85 0.49 -0.55 8.25 9.05 1g1aC1 ILE 230 HA 0.03 0.34 1.08 -0.75 4.18 4.86 1g1aC1 ILE 230 HB -0.04 -0.03 0.29 -0.04 1.89 2.07 1g1aC1 ILE 230 HG12 -0.01 -0.06 -0.13 -0.04 1.49 1.25 1g1aC1 ILE 230 HG13 0.04 0.21 0.01 -0.04 1.21 1.42 1g1aC1 ILE 230 HG23 -0.06 -0.02 -0.14 -0.04 0.93 0.68 1g1aC1 ILE 230 HD13 -0.23 -0.02 0.01 -0.04 0.88 0.59 1g1aC1 ARG 231 H -0.00 0.54 0.41 -0.55 8.46 8.86 1g1aC1 ARG 231 HA -0.12 0.14 0.91 -0.75 4.34 4.52 1g1aC1 ARG 231 HB2 -0.38 0.03 -0.03 -0.04 1.90 1.47 1g1aC1 ARG 231 HB3 -0.75 -0.08 -0.01 -0.04 1.80 0.93 1g1aC1 ARG 231 HG2 -0.10 0.01 -0.60 -0.04 1.67 0.94 1g1aC1 ARG 231 HG3 -0.14 -0.03 -0.11 -0.04 1.67 1.35 1g1aC1 ARG 231 HD2 -0.09 -0.11 0.04 -0.04 3.22 3.02 1g1aC1 ARG 231 HD3 -0.25 0.13 0.13 -0.04 3.22 3.19 1g1aC1 ASP 232 H -0.18 0.11 0.17 -0.55 8.40 7.96 1g1aC1 ASP 232 HA -0.04 0.17 0.62 -0.75 4.63 4.63 1g1aC1 ASP 232 HB2 -0.01 0.11 0.20 -0.04 2.71 2.96 1g1aC1 ASP 232 HB3 -0.01 -0.10 0.23 -0.04 2.70 2.77 1g1aC1 TRP 233 H 0.17 0.18 0.02 -0.55 7.97 7.80 1g1aC1 TRP 233 HA 0.23 0.33 0.80 -0.75 4.62 5.23 1g1aC1 TRP 233 HB2 -0.01 -0.04 0.04 -0.04 3.23 3.18 1g1aC1 TRP 233 HB3 0.25 0.02 -0.16 -0.04 3.23 3.29 1g1aC1 TRP 233 HD1 -0.40 0.01 -0.06 -0.04 7.22 6.73 1g1aC1 TRP 233 HE1 -0.11 0.09 -0.11 -0.04 10.20 10.03 1g1aC1 TRP 233 HE3 0.40 0.05 -0.40 -0.04 7.59 7.59 1g1aC1 TRP 233 HZ2 0.02 0.03 -0.08 -0.04 7.44 7.37 1g1aC1 TRP 233 HZ3 0.27 0.13 -0.13 -0.04 7.13 7.35 1g1aC1 TRP 233 HH2 0.09 -0.03 -0.03 -0.04 7.19 7.18 1g1aC1 LEU 234 H 0.42 0.98 0.28 -0.55 8.37 9.50 1g1aC1 LEU 234 HA 0.37 0.09 0.80 -0.75 4.35 4.86 1g1aC1 LEU 234 HB2 0.18 -0.20 -0.17 -0.04 1.64 1.40 1g1aC1 LEU 234 HB3 0.10 0.17 -0.10 -0.04 1.64 1.77 1g1aC1 LEU 234 HG 0.08 0.02 -0.47 -0.04 1.64 1.23 1g1aC1 LEU 234 HD13 0.32 -0.02 -0.33 -0.04 0.93 0.87 1g1aC1 LEU 234 HD23 -0.28 0.02 -0.23 -0.04 0.89 0.37 1g1aC1 TYR 235 H 0.33 0.17 0.07 -0.55 8.29 8.31 1g1aC1 TYR 235 HA -0.76 0.20 0.50 -0.75 4.56 3.74 1g1aC1 TYR 235 HB2 -0.04 0.06 0.09 -0.04 3.06 3.13 1g1aC1 TYR 235 HB3 -0.02 -0.10 0.12 -0.04 2.98 2.94 1g1aC1 TYR 235 HD2 -0.48 -0.02 -0.04 -0.04 7.15 6.57 1g1aC1 TYR 235 HE2 -0.07 0.07 0.01 -0.04 6.85 6.82 1g1aC1 VAL 236 H -0.65 0.68 0.39 -0.55 8.24 8.11 1g1aC1 VAL 236 HA -0.24 0.03 0.32 -0.75 4.13 3.48 1g1aC1 VAL 236 HB -0.50 0.03 -0.02 -0.04 2.12 1.59 1g1aC1 VAL 236 HG13 -0.62 0.05 -0.04 -0.04 0.97 0.32 1g1aC1 VAL 236 HG23 -0.78 0.02 -0.10 -0.04 0.95 0.05 1g1aC1 GLU 237 H -0.82 0.10 -0.14 -0.55 8.60 7.19 1g1aC1 GLU 237 HA -0.21 0.16 0.38 -0.75 4.29 3.86 1g1aC1 GLU 237 HB2 0.04 -0.09 0.03 -0.04 2.09 2.03 1g1aC1 GLU 237 HB3 0.02 0.10 -0.02 -0.04 1.99 2.04 1g1aC1 GLU 237 HG2 -0.12 0.10 0.01 -0.04 2.34 2.30 1g1aC1 GLU 237 HG3 -0.32 -0.07 0.02 -0.04 2.34 1.93 1g1aC1 ASP 238 H 0.07 0.21 -0.40 -0.55 8.40 7.73 1g1aC1 ASP 238 HA 0.22 0.15 0.54 -0.75 4.63 4.79 1g1aC1 ASP 238 HB2 0.28 0.07 0.14 -0.04 2.71 3.16 1g1aC1 ASP 238 HB3 0.57 0.05 -0.10 -0.04 2.70 3.18 1g1aC1 HIS 239 H 0.10 0.44 -0.10 -0.55 8.41 8.31 1g1aC1 HIS 239 HA -0.22 0.01 0.25 -0.75 4.63 3.92 1g1aC1 HIS 239 HB2 -0.09 -0.03 -0.08 -0.04 3.26 3.02 1g1aC1 HIS 239 HB3 -0.20 0.11 0.04 -0.04 3.20 3.11 1g1aC1 HIS 239 HD2 -0.27 -0.02 -0.05 -0.04 6.97 6.59 1g1aC1 HIS 239 HE1 -0.14 -0.01 -0.09 -0.04 7.75 7.47 1g1aC1 ALA 240 H -0.17 0.57 -0.29 -0.55 8.40 7.96 1g1aC1 ALA 240 HA -0.33 -0.02 0.22 -0.75 4.34 3.45 1g1aC1 ALA 240 HB3 -0.26 0.04 -0.11 -0.04 1.41 1.04 1g1aC1 ARG 241 H -0.16 0.33 -0.32 -0.55 8.46 7.75 1g1aC1 ARG 241 HA -0.36 0.07 0.37 -0.75 4.34 3.66 1g1aC1 ARG 241 HB2 0.17 0.03 0.17 -0.04 1.90 2.24 1g1aC1 ARG 241 HB3 0.15 0.01 -0.02 -0.04 1.80 1.90 1g1aC1 ARG 241 HG2 -0.27 0.03 0.02 -0.04 1.67 1.41 1g1aC1 ARG 241 HG3 -0.25 0.09 0.08 -0.04 1.67 1.56 1g1aC1 ARG 241 HD2 0.10 0.03 0.01 -0.04 3.22 3.31 1g1aC1 ARG 241 HD3 0.06 0.01 0.00 -0.04 3.22 3.25 1g1aC1 ALA 242 H -0.21 0.51 -0.17 -0.55 8.40 7.98 1g1aC1 ALA 242 HA -0.60 0.05 0.30 -0.75 4.34 3.34 1g1aC1 ALA 242 HB3 -1.39 -0.01 -0.03 -0.04 1.41 -0.05 1g1aC1 LEU 243 H -0.25 0.62 -0.21 -0.55 8.37 7.98 1g1aC1 LEU 243 HA 0.01 -0.03 0.30 -0.75 4.35 3.88 1g1aC1 LEU 243 HB2 -0.23 0.16 0.06 -0.04 1.64 1.59 1g1aC1 LEU 243 HB3 -0.18 -0.04 -0.10 -0.04 1.64 1.28 1g1aC1 LEU 243 HG -0.49 0.20 -0.06 -0.04 1.64 1.25 1g1aC1 LEU 243 HD13 -0.70 -0.04 -0.18 -0.04 0.93 -0.03 1g1aC1 LEU 243 HD23 -0.08 -0.02 -0.13 -0.04 0.89 0.62 1g1aC1 HIS 244 H 0.01 0.51 -0.17 -0.55 8.41 8.21 1g1aC1 HIS 244 HA -0.01 0.02 0.32 -0.75 4.63 4.20 1g1aC1 HIS 244 HB2 0.08 -0.01 0.03 -0.04 3.26 3.32 1g1aC1 HIS 244 HB3 0.05 0.10 0.06 -0.04 3.20 3.37 1g1aC1 HIS 244 HD2 0.01 -0.03 -0.05 -0.04 6.97 6.86 1g1aC1 HIS 244 HE1 0.02 0.00 -0.04 -0.04 7.75 7.69 1g1aC1 MET 245 H -0.00 0.47 -0.27 -0.55 8.47 8.12 1g1aC1 MET 245 HA -0.09 0.05 0.42 -0.75 4.52 4.15 1g1aC1 MET 245 HB2 0.04 0.10 0.09 -0.04 2.15 2.33 1g1aC1 MET 245 HB3 -0.09 0.02 0.05 -0.04 2.03 1.97 1g1aC1 MET 245 HG2 -0.02 0.00 -0.10 -0.04 2.63 2.48 1g1aC1 MET 245 HG3 0.02 -0.01 0.02 -0.04 2.56 2.55 1g1aC1 MET 245 HE3 0.22 -0.02 -0.08 -0.04 2.10 2.18 1g1aC1 VAL 246 H -0.13 0.57 -0.16 -0.55 8.24 7.96 1g1aC1 VAL 246 HA -0.23 0.01 0.27 -0.75 4.13 3.41 1g1aC1 VAL 246 HB -0.11 0.10 0.08 -0.04 2.12 2.16 1g1aC1 VAL 246 HG13 -0.41 -0.02 -0.29 -0.04 0.97 0.21 1g1aC1 VAL 246 HG23 -0.32 0.02 -0.09 -0.04 0.95 0.51 1g1aC1 VAL 247 H -0.03 0.57 -0.11 -0.55 8.24 8.12 1g1aC1 VAL 247 HA -0.09 0.02 0.31 -0.75 4.13 3.62 1g1aC1 VAL 247 HB 0.21 -0.08 0.01 -0.04 2.12 2.22 1g1aC1 VAL 247 HG13 -0.04 0.02 -0.06 -0.04 0.97 0.85 1g1aC1 VAL 247 HG23 -0.03 -0.01 -0.11 -0.04 0.95 0.77 1g1aC1 THR 248 H -0.17 0.33 -0.37 -0.55 8.28 7.52 1g1aC1 THR 248 HA -0.08 0.17 0.66 -0.75 4.39 4.39 1g1aC1 THR 248 HB -0.12 -0.05 0.05 -0.04 4.32 4.17 1g1aC1 THR 248 HG23 -0.37 0.02 -0.02 -0.04 1.22 0.81 1g1aC1 GLU 249 H -0.10 0.44 0.02 -0.55 8.60 8.42 1g1aC1 GLU 249 HA -0.03 0.21 0.99 -0.75 4.29 4.71 1g1aC1 GLU 249 HB2 -0.07 0.02 0.01 -0.04 2.09 2.00 1g1aC1 GLU 249 HB3 -0.03 -0.06 0.11 -0.04 1.99 1.97 1g1aC1 GLU 249 HG2 -0.07 -0.02 -0.10 -0.04 2.34 2.11 1g1aC1 GLU 249 HG3 -0.02 -0.05 -0.01 -0.04 2.34 2.21 1g1aC1 GLY 250 H -0.08 0.50 0.02 -0.55 8.43 8.33 1g1aC1 GLY 250 HA2 0.01 -0.12 0.37 -0.51 4.01 3.77 1g1aC1 GLY 250 HA3 0.01 0.04 0.27 -0.51 4.01 3.81 1g1aC1 LYS 251 H 0.23 0.01 0.10 -0.55 8.42 8.21 1g1aC1 LYS 251 HA 0.05 0.21 0.75 -0.75 4.32 4.58 1g1aC1 LYS 251 HB2 0.08 0.05 0.04 -0.04 1.87 2.01 1g1aC1 LYS 251 HB3 0.09 -0.12 0.10 -0.04 1.79 1.82 1g1aC1 LYS 251 HG2 0.03 0.19 -0.18 -0.04 1.46 1.47 1g1aC1 LYS 251 HG3 0.04 0.02 0.03 -0.04 1.46 1.51 1g1aC1 LYS 251 HD2 0.05 -0.02 -0.01 -0.04 1.69 1.67 1g1aC1 LYS 251 HD3 0.03 -0.08 -0.04 -0.04 1.68 1.55 1g1aC1 LYS 251 HE2 0.02 0.10 -0.03 -0.04 2.99 3.03 1g1aC1 LYS 251 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.97 1g1aC1 ALA 252 H 0.04 0.21 0.11 -0.55 8.40 8.21 1g1aC1 ALA 252 HA 0.01 0.04 0.26 -0.75 4.34 3.90 1g1aC1 ALA 252 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 1g1aC1 GLY 253 H -0.00 0.75 0.39 -0.55 8.43 9.02 1g1aC1 GLY 253 HA2 -0.02 -0.03 0.41 -0.51 4.01 3.86 1g1aC1 GLY 253 HA3 -0.02 0.07 0.61 -0.51 4.01 4.16 1g1aC1 GLU 254 H -0.06 0.34 0.02 -0.55 8.60 8.35 1g1aC1 GLU 254 HA -0.16 0.12 0.88 -0.75 4.29 4.37 1g1aC1 GLU 254 HB2 -0.16 0.26 0.12 -0.04 2.09 2.27 1g1aC1 GLU 254 HB3 -0.68 -0.09 0.00 -0.04 1.99 1.19 1g1aC1 GLU 254 HG2 -0.04 0.14 -0.24 -0.04 2.34 2.16 1g1aC1 GLU 254 HG3 -0.01 -0.07 -0.01 -0.04 2.34 2.21 1g1aC1 THR 255 H -0.33 0.19 0.23 -0.55 8.28 7.82 1g1aC1 THR 255 HA -0.16 0.34 1.04 -0.75 4.39 4.86 1g1aC1 THR 255 HB -0.07 -0.06 0.11 -0.04 4.32 4.26 1g1aC1 THR 255 HG23 0.06 -0.01 -0.11 -0.04 1.22 1.11 1g1aC1 TYR 256 H 0.03 0.64 0.35 -0.55 8.29 8.77 1g1aC1 TYR 256 HA 0.03 0.06 0.90 -0.75 4.56 4.80 1g1aC1 TYR 256 HB2 -0.03 -0.02 0.00 -0.04 3.06 2.98 1g1aC1 TYR 256 HB3 -0.00 -0.01 -0.05 -0.04 2.98 2.88 1g1aC1 TYR 256 HD2 -0.04 -0.07 -0.14 -0.04 7.15 6.86 1g1aC1 TYR 256 HE2 -0.03 0.04 -0.11 -0.04 6.85 6.70 1g1aC1 ASN 257 H 0.15 0.08 0.16 -0.55 8.53 8.38 1g1aC1 ASN 257 HA 0.10 0.27 0.86 -0.75 4.76 5.23 1g1aC1 ASN 257 HB2 0.10 -0.01 0.14 -0.04 2.88 3.08 1g1aC1 ASN 257 HB3 0.11 -0.07 -0.11 -0.04 2.79 2.68 1g1aC1 ASN 257 HD21 -0.12 0.14 -0.69 -0.04 7.03 6.32 1g1aC1 ASN 257 HD22 0.02 0.17 -0.17 -0.04 7.74 7.72 1g1aC1 ILE 258 H 0.02 0.65 0.30 -0.55 8.25 8.67 1g1aC1 ILE 258 HA 0.05 0.20 0.93 -0.75 4.18 4.61 1g1aC1 ILE 258 HB -0.20 -0.09 -0.02 -0.04 1.89 1.55 1g1aC1 ILE 258 HG12 -0.21 0.11 -0.37 -0.04 1.49 0.99 1g1aC1 ILE 258 HG13 -0.03 0.01 -0.58 -0.04 1.21 0.57 1g1aC1 ILE 258 HG23 -0.58 0.01 -0.17 -0.04 0.93 0.14 1g1aC1 ILE 258 HD13 -0.13 0.01 -0.22 -0.04 0.88 0.49 1g1aC1 GLY 259 H 0.36 0.36 0.13 -0.55 8.43 8.73 1g1aC1 GLY 259 HA2 0.13 0.10 0.76 -0.51 4.01 4.49 1g1aC1 GLY 259 HA3 0.18 -0.01 0.24 -0.51 4.01 3.90 1g1aC1 GLY 260 H 0.23 0.13 -0.13 -0.55 8.43 8.11 1g1aC1 GLY 260 HA2 0.31 0.14 0.51 -0.51 4.01 4.46 1g1aC1 GLY 260 HA3 0.31 0.21 0.29 -0.51 4.01 4.30 1g1aC1 HIS 261 H 0.33 -0.04 -0.47 -0.55 8.41 7.68 1g1aC1 HIS 261 HA 0.07 0.02 0.31 -0.75 4.63 4.28 1g1aC1 HIS 261 HB2 0.04 0.23 0.05 -0.04 3.26 3.54 1g1aC1 HIS 261 HB3 0.03 0.00 0.24 -0.04 3.20 3.44 1g1aC1 HIS 261 HD2 0.16 0.07 -0.13 -0.04 6.97 7.03 1g1aC1 HIS 261 HE1 -0.02 0.06 0.00 -0.04 7.75 7.74 1g1aC1 ASN 262 H 0.13 0.07 0.02 -0.55 8.53 8.20 1g1aC1 ASN 262 HA 0.08 0.19 0.49 -0.75 4.76 4.76 1g1aC1 ASN 262 HB2 0.09 -0.05 0.17 -0.04 2.88 3.04 1g1aC1 ASN 262 HB3 0.15 0.21 -0.11 -0.04 2.79 3.01 1g1aC1 ASN 262 HD21 0.37 0.42 0.04 -0.04 7.03 7.82 1g1aC1 ASN 262 HD22 0.26 0.21 -0.18 -0.04 7.74 7.98 1g1aC1 GLU 263 H 0.02 0.33 0.15 -0.55 8.60 8.56 1g1aC1 GLU 263 HA -0.02 0.11 0.64 -0.75 4.29 4.28 1g1aC1 GLU 263 HB2 -0.02 0.01 -0.36 -0.04 2.09 1.68 1g1aC1 GLU 263 HB3 -0.02 0.02 0.05 -0.04 1.99 1.99 1g1aC1 GLU 263 HG2 -0.05 -0.02 -0.10 -0.04 2.34 2.13 1g1aC1 GLU 263 HG3 -0.05 0.03 -0.01 -0.04 2.34 2.27 1g1aC1 LYS 264 H 0.02 0.54 0.36 -0.55 8.42 8.78 1g1aC1 LYS 264 HA -0.02 0.18 0.97 -0.75 4.32 4.69 1g1aC1 LYS 264 HB2 0.06 -0.02 0.05 -0.04 1.87 1.92 1g1aC1 LYS 264 HB3 -0.14 0.06 0.04 -0.04 1.79 1.71 1g1aC1 LYS 264 HG2 -0.12 -0.20 -0.48 -0.04 1.46 0.62 1g1aC1 LYS 264 HG3 -0.89 -0.04 -0.07 -0.04 1.46 0.42 1g1aC1 LYS 264 HD2 -0.13 0.01 0.01 -0.04 1.69 1.54 1g1aC1 LYS 264 HD3 -0.05 0.21 0.15 -0.04 1.68 1.95 1g1aC1 LYS 264 HE2 0.01 -0.09 0.02 -0.04 2.99 2.88 1g1aC1 LYS 264 HE3 -0.05 -0.10 0.00 -0.04 2.99 2.81 1g1aC1 LYS 265 H 0.02 0.11 0.22 -0.55 8.42 8.22 1g1aC1 LYS 265 HA 0.07 0.45 0.68 -0.75 4.32 4.77 1g1aC1 LYS 265 HB2 0.05 -0.21 0.16 -0.04 1.87 1.83 1g1aC1 LYS 265 HB3 0.07 0.39 0.20 -0.04 1.79 2.40 1g1aC1 LYS 265 HG2 0.05 0.16 0.04 -0.04 1.46 1.67 1g1aC1 LYS 265 HG3 0.01 -0.09 0.08 -0.04 1.46 1.42 1g1aC1 LYS 265 HD2 0.02 -0.05 0.03 -0.04 1.69 1.66 1g1aC1 LYS 265 HD3 0.06 0.08 0.01 -0.04 1.68 1.80 1g1aC1 LYS 265 HE2 0.06 0.00 -0.00 -0.04 2.99 3.01 1g1aC1 LYS 265 HE3 0.09 0.04 0.03 -0.04 2.99 3.10 1g1aC1 ASN 266 H 0.10 0.47 0.17 -0.55 8.53 8.72 1g1aC1 ASN 266 HA 0.13 0.01 0.40 -0.75 4.76 4.55 1g1aC1 ASN 266 HB2 0.11 -0.06 0.14 -0.04 2.88 3.03 1g1aC1 ASN 266 HB3 0.12 0.03 0.04 -0.04 2.79 2.95 1g1aC1 ASN 266 HD21 0.09 -0.00 0.01 -0.04 7.03 7.09 1g1aC1 ASN 266 HD22 0.11 -0.03 0.05 -0.04 7.74 7.83 1g1aC1 LEU 267 H 0.10 0.37 0.03 -0.55 8.37 8.31 1g1aC1 LEU 267 HA 0.17 0.06 0.36 -0.75 4.35 4.19 1g1aC1 LEU 267 HB2 0.12 0.02 0.18 -0.04 1.64 1.92 1g1aC1 LEU 267 HB3 0.09 0.02 0.08 -0.04 1.64 1.78 1g1aC1 LEU 267 HG 0.40 -0.03 0.04 -0.04 1.64 2.00 1g1aC1 LEU 267 HD13 0.11 0.03 -0.05 -0.04 0.93 0.98 1g1aC1 LEU 267 HD23 -0.09 -0.00 -0.22 -0.04 0.89 0.54 1g1aC1 ASP 268 H 0.08 0.19 -0.40 -0.55 8.40 7.72 1g1aC1 ASP 268 HA 0.11 0.07 0.45 -0.75 4.63 4.51 1g1aC1 ASP 268 HB2 0.03 0.14 0.20 -0.04 2.71 3.03 1g1aC1 ASP 268 HB3 0.05 -0.03 0.02 -0.04 2.70 2.70 1g1aC1 VAL 269 H 0.05 0.45 -0.13 -0.55 8.24 8.05 1g1aC1 VAL 269 HA 0.10 -0.02 0.41 -0.75 4.13 3.87 1g1aC1 VAL 269 HB -0.05 0.17 0.19 -0.04 2.12 2.39 1g1aC1 VAL 269 HG13 -0.23 -0.02 -0.14 -0.04 0.97 0.53 1g1aC1 VAL 269 HG23 -0.30 0.02 -0.06 -0.04 0.95 0.57 1g1aC1 VAL 270 H 0.04 0.53 -0.03 -0.55 8.24 8.23 1g1aC1 VAL 270 HA -0.08 0.03 0.36 -0.75 4.13 3.68 1g1aC1 VAL 270 HB -0.02 0.06 0.08 -0.04 2.12 2.20 1g1aC1 VAL 270 HG13 -0.22 0.02 -0.16 -0.04 0.97 0.56 1g1aC1 VAL 270 HG23 -0.03 0.03 -0.04 -0.04 0.95 0.87 1g1aC1 PHE 271 H 0.25 0.51 -0.16 -0.55 8.34 8.38 1g1aC1 PHE 271 HA 0.00 0.04 0.44 -0.75 4.62 4.35 1g1aC1 PHE 271 HB2 0.01 0.10 0.17 -0.04 3.15 3.39 1g1aC1 PHE 271 HB3 0.01 -0.03 -0.02 -0.04 3.06 2.98 1g1aC1 PHE 271 HD2 0.01 0.16 0.06 -0.04 7.28 7.47 1g1aC1 PHE 271 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.32 1g1aC1 PHE 271 HZ 0.01 0.03 -0.04 -0.04 7.32 7.28 1g1aC1 THR 272 H 0.14 0.59 -0.15 -0.55 8.28 8.31 1g1aC1 THR 272 HA 0.07 0.01 0.41 -0.75 4.39 4.13 1g1aC1 THR 272 HB 0.09 0.10 0.14 -0.04 4.32 4.61 1g1aC1 THR 272 HG23 -0.07 -0.03 -0.10 -0.04 1.22 0.98 1g1aC1 ILE 273 H -0.03 0.52 -0.24 -0.55 8.25 7.94 1g1aC1 ILE 273 HA -0.09 -0.01 0.41 -0.75 4.18 3.73 1g1aC1 ILE 273 HB -0.10 0.16 0.13 -0.04 1.89 2.03 1g1aC1 ILE 273 HG12 -0.13 -0.05 0.01 -0.04 1.49 1.28 1g1aC1 ILE 273 HG13 -0.11 0.01 0.04 -0.04 1.21 1.11 1g1aC1 ILE 273 HG23 -0.14 -0.01 -0.21 -0.04 0.93 0.53 1g1aC1 ILE 273 HD13 -0.14 -0.03 -0.04 -0.04 0.88 0.62 1g1aC1 CYS 274 H -0.08 0.54 -0.10 -0.55 8.50 8.31 1g1aC1 CYS 274 HA -0.07 0.07 0.40 -0.75 4.58 4.22 1g1aC1 CYS 274 HB2 -0.10 0.11 0.15 -0.04 2.97 3.09 1g1aC1 CYS 274 HB3 0.01 -0.19 -0.03 -0.04 2.97 2.71 1g1aC1 ASP 275 H 0.03 0.59 -0.18 -0.55 8.40 8.29 1g1aC1 ASP 275 HA 0.06 0.01 0.45 -0.75 4.63 4.39 1g1aC1 ASP 275 HB2 0.04 0.08 0.17 -0.04 2.71 2.96 1g1aC1 ASP 275 HB3 0.04 -0.04 0.05 -0.04 2.70 2.71 1g1aC1 LEU 276 H -0.02 0.50 -0.15 -0.55 8.37 8.15 1g1aC1 LEU 276 HA -0.01 -0.00 0.47 -0.75 4.35 4.05 1g1aC1 LEU 276 HB2 -0.06 0.14 0.17 -0.04 1.64 1.84 1g1aC1 LEU 276 HB3 -0.04 -0.03 -0.01 -0.04 1.64 1.52 1g1aC1 LEU 276 HG -0.04 0.05 0.06 -0.04 1.64 1.66 1g1aC1 LEU 276 HD13 -0.10 -0.02 -0.13 -0.04 0.93 0.64 1g1aC1 LEU 276 HD23 -0.03 -0.01 0.03 -0.04 0.89 0.83 1g1aC1 LEU 277 H -0.07 0.52 -0.12 -0.55 8.37 8.16 1g1aC1 LEU 277 HA -0.08 0.03 0.47 -0.75 4.35 4.02 1g1aC1 LEU 277 HB2 -0.36 -0.02 0.11 -0.04 1.64 1.33 1g1aC1 LEU 277 HB3 -0.94 0.05 0.03 -0.04 1.64 0.74 1g1aC1 LEU 277 HG -0.22 -0.01 0.01 -0.04 1.64 1.38 1g1aC1 LEU 277 HD13 -0.54 -0.02 -0.03 -0.04 0.93 0.30 1g1aC1 LEU 277 HD23 -0.21 -0.01 -0.02 -0.04 0.89 0.61 1g1aC1 ASP 278 H 0.09 0.21 -0.47 -0.55 8.40 7.69 1g1aC1 ASP 278 HA 0.21 0.07 0.56 -0.75 4.63 4.71 1g1aC1 ASP 278 HB2 0.08 0.08 0.22 -0.04 2.71 3.05 1g1aC1 ASP 278 HB3 0.06 -0.05 0.01 -0.04 2.70 2.67 1g1aC1 GLU 279 H 0.04 0.28 -0.09 -0.55 8.60 8.29 1g1aC1 GLU 279 HA 0.03 -0.03 0.39 -0.75 4.29 3.93 1g1aC1 GLU 279 HB2 0.02 -0.05 0.13 -0.04 2.09 2.14 1g1aC1 GLU 279 HB3 0.01 0.04 0.23 -0.04 1.99 2.24 1g1aC1 GLU 279 HG2 0.01 0.03 -0.32 -0.04 2.34 2.02 1g1aC1 GLU 279 HG3 0.01 -0.04 0.00 -0.04 2.34 2.27 1g1aC1 ILE 280 H 0.02 0.57 0.07 -0.55 8.25 8.36 1g1aC1 ILE 280 HA 0.01 0.01 0.60 -0.75 4.18 4.05 1g1aC1 ILE 280 HB -0.00 0.07 0.01 -0.04 1.89 1.92 1g1aC1 ILE 280 HG12 -0.00 -0.03 0.00 -0.04 1.49 1.42 1g1aC1 ILE 280 HG13 0.00 -0.04 0.04 -0.04 1.21 1.17 1g1aC1 ILE 280 HG23 0.00 -0.02 0.01 -0.04 0.93 0.88 1g1aC1 ILE 280 HD13 -0.01 -0.03 -0.02 -0.04 0.88 0.79 1g1aC1 VAL 281 H 0.02 -0.01 0.10 -0.55 8.24 7.81 1g1aC1 VAL 281 HA 0.04 -0.05 0.33 -0.75 4.13 3.71 1g1aC1 VAL 281 HB 0.06 0.22 -0.09 -0.04 2.12 2.27 1g1aC1 VAL 281 HG13 0.13 -0.02 0.07 -0.04 0.97 1.11 1g1aC1 VAL 281 HG23 0.01 -0.05 -0.05 -0.04 0.95 0.82 1g1aC1 PRO 282 HA 0.05 0.10 0.49 -0.51 4.44 4.58 1g1aC1 PRO 282 HB2 0.01 -0.11 -0.01 -0.04 2.28 2.12 1g1aC1 PRO 282 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 1g1aC1 PRO 282 HG2 0.02 -0.12 0.05 -0.04 2.03 1.94 1g1aC1 PRO 282 HG3 0.03 0.43 -0.15 -0.04 2.03 2.31 1g1aC1 PRO 282 HD2 0.02 -0.03 0.11 -0.04 3.68 3.74 1g1aC1 PRO 282 HD3 0.03 -0.12 -0.13 -0.04 3.65 3.39 1g1aC1 LYS 283 H -0.10 0.15 0.13 -0.55 8.42 8.05 1g1aC1 LYS 283 HA -0.04 0.17 0.78 -0.75 4.32 4.48 1g1aC1 LYS 283 HB2 -0.08 -0.18 0.19 -0.04 1.87 1.76 1g1aC1 LYS 283 HB3 -0.06 0.15 -0.13 -0.04 1.79 1.72 1g1aC1 LYS 283 HG2 -0.51 0.09 0.04 -0.04 1.46 1.03 1g1aC1 LYS 283 HG3 -0.24 -0.25 -0.07 -0.04 1.46 0.86 1g1aC1 LYS 283 HD2 -0.14 -0.10 0.03 -0.04 1.69 1.43 1g1aC1 LYS 283 HD3 -0.24 0.07 -0.02 -0.04 1.68 1.45 1g1aC1 LYS 283 HE2 -0.87 0.02 -0.20 -0.04 2.99 1.90 1g1aC1 LYS 283 HE3 -0.28 -0.17 -0.07 -0.04 2.99 2.42 1g1aC1 ALA 284 H -0.07 0.13 0.14 -0.55 8.40 8.04 1g1aC1 ALA 284 HA -0.05 0.07 0.43 -0.75 4.34 4.03 1g1aC1 ALA 284 HB3 -0.05 -0.01 0.10 -0.04 1.41 1.42 1g1aC1 THR 285 H -0.14 0.12 -0.05 -0.55 8.28 7.65 1g1aC1 THR 285 HA -0.09 0.17 0.93 -0.75 4.39 4.65 1g1aC1 THR 285 HB -0.13 0.05 -0.02 -0.04 4.32 4.19 1g1aC1 THR 285 HG23 -0.07 0.05 0.05 -0.04 1.22 1.21 1g1aC1 SER 286 H -0.08 0.08 0.13 -0.55 8.46 8.04 1g1aC1 SER 286 HA -0.15 0.18 0.49 -0.75 4.49 4.26 1g1aC1 SER 286 HB2 -0.03 0.10 0.12 -0.04 3.95 4.11 1g1aC1 SER 286 HB3 -0.03 -0.03 0.09 -0.04 3.93 3.92 1g1aC1 TYR 287 H 0.03 0.21 0.16 -0.55 8.29 8.15 1g1aC1 TYR 287 HA -0.04 0.23 0.48 -0.75 4.56 4.47 1g1aC1 TYR 287 HB2 -0.05 -0.04 0.10 -0.04 3.06 3.03 1g1aC1 TYR 287 HB3 -0.07 0.01 -0.00 -0.04 2.98 2.88 1g1aC1 TYR 287 HD2 -0.03 -0.01 -0.12 -0.04 7.15 6.95 1g1aC1 TYR 287 HE2 -0.02 0.37 -0.10 -0.04 6.85 7.06 1g1aC1 ARG 288 H 0.04 0.05 -0.10 -0.55 8.46 7.90 1g1aC1 ARG 288 HA -0.14 0.06 0.34 -0.75 4.34 3.84 1g1aC1 ARG 288 HB2 0.02 -0.03 -0.00 -0.04 1.90 1.85 1g1aC1 ARG 288 HB3 0.01 0.05 -0.04 -0.04 1.80 1.78 1g1aC1 ARG 288 HG2 -0.06 0.01 0.03 -0.04 1.67 1.60 1g1aC1 ARG 288 HG3 0.05 -0.02 0.02 -0.04 1.67 1.67 1g1aC1 ARG 288 HD2 0.11 0.02 -0.01 -0.04 3.22 3.29 1g1aC1 ARG 288 HD3 0.27 0.01 -0.02 -0.04 3.22 3.45 1g1aC1 GLU 289 H -0.02 0.12 -0.66 -0.55 8.60 7.49 1g1aC1 GLU 289 HA -0.01 0.02 0.24 -0.75 4.29 3.78 1g1aC1 GLU 289 HB2 -0.04 0.21 -0.06 -0.04 2.09 2.16 1g1aC1 GLU 289 HB3 -0.03 -0.00 0.04 -0.04 1.99 1.96 1g1aC1 GLU 289 HG2 -0.03 -0.18 -0.03 -0.04 2.34 2.07 1g1aC1 GLU 289 HG3 -0.04 -0.02 0.04 -0.04 2.34 2.28 1g1aC1 GLN 290 H -0.02 0.60 -0.62 -0.55 8.47 7.89 1g1aC1 GLN 290 HA -0.02 0.13 0.67 -0.75 4.36 4.38 1g1aC1 GLN 290 HB2 0.00 0.05 0.00 -0.04 2.15 2.17 1g1aC1 GLN 290 HB3 -0.02 0.05 -0.07 -0.04 2.02 1.95 1g1aC1 GLN 290 HG2 -0.00 0.02 -0.20 -0.04 2.40 2.17 1g1aC1 GLN 290 HG3 -0.00 -0.13 -0.20 -0.04 2.39 2.01 1g1aC1 GLN 290 HE21 0.31 0.07 0.02 -0.04 6.97 7.33 1g1aC1 GLN 290 HE22 0.08 -0.08 0.02 -0.04 7.69 7.66 1g1aC1 ILE 291 H -0.08 0.62 -0.02 -0.55 8.25 8.22 1g1aC1 ILE 291 HA -0.11 0.11 0.53 -0.75 4.18 3.96 1g1aC1 ILE 291 HB -0.10 0.05 0.12 -0.04 1.89 1.92 1g1aC1 ILE 291 HG12 -0.29 -0.02 0.02 -0.04 1.49 1.16 1g1aC1 ILE 291 HG13 -0.21 0.05 0.16 -0.04 1.21 1.17 1g1aC1 ILE 291 HG23 -0.09 -0.02 -0.15 -0.04 0.93 0.62 1g1aC1 ILE 291 HD13 -0.89 -0.05 -0.01 -0.04 0.88 -0.11 1g1aC1 THR 292 H -0.08 0.49 0.19 -0.55 8.28 8.33 1g1aC1 THR 292 HA 0.01 0.16 0.78 -0.75 4.39 4.59 1g1aC1 THR 292 HB -0.02 -0.02 0.07 -0.04 4.32 4.32 1g1aC1 THR 292 HG23 -0.04 0.05 -0.27 -0.04 1.22 0.91 1g1aC1 TYR 293 H 0.12 0.16 0.16 -0.55 8.29 8.17 1g1aC1 TYR 293 HA -0.07 0.21 0.90 -0.75 4.56 4.85 1g1aC1 TYR 293 HB2 -0.01 0.03 0.06 -0.04 3.06 3.10 1g1aC1 TYR 293 HB3 -0.02 -0.03 0.14 -0.04 2.98 3.03 1g1aC1 TYR 293 HD2 -0.01 0.14 -0.02 -0.04 7.15 7.21 1g1aC1 TYR 293 HE2 0.01 -0.13 -0.04 -0.04 6.85 6.65 1g1aC1 VAL 294 H -0.75 0.60 0.30 -0.55 8.24 7.85 1g1aC1 VAL 294 HA -0.60 0.14 0.79 -0.75 4.13 3.71 1g1aC1 VAL 294 HB -0.23 0.01 0.06 -0.04 2.12 1.91 1g1aC1 VAL 294 HG13 -0.26 0.01 -0.30 -0.04 0.97 0.39 1g1aC1 VAL 294 HG23 -0.52 0.04 -0.23 -0.04 0.95 0.20 1g1aC1 ALA 295 H -0.26 0.14 0.15 -0.55 8.40 7.88 1g1aC1 ALA 295 HA 0.02 -0.01 0.45 -0.75 4.34 4.05 1g1aC1 ALA 295 HB3 0.02 0.03 0.12 -0.04 1.41 1.55 1g1aC1 ASP 296 H 0.08 0.09 0.18 -0.55 8.40 8.20 1g1aC1 ASP 296 HA 0.12 0.29 1.02 -0.75 4.63 5.30 1g1aC1 ASP 296 HB2 -0.04 -0.09 0.12 -0.04 2.71 2.67 1g1aC1 ASP 296 HB3 0.10 -0.10 -0.23 -0.04 2.70 2.42 1g1aC1 ARG 297 H -0.09 0.04 0.11 -0.55 8.46 7.97 1g1aC1 ARG 297 HA 0.01 0.20 0.53 -0.75 4.34 4.33 1g1aC1 ARG 297 HB2 0.06 -0.09 -0.05 -0.04 1.90 1.79 1g1aC1 ARG 297 HB3 0.01 0.13 -0.00 -0.04 1.80 1.91 1g1aC1 ARG 297 HG2 -0.13 0.07 0.02 -0.04 1.67 1.59 1g1aC1 ARG 297 HG3 -0.19 -0.10 0.08 -0.04 1.67 1.42 1g1aC1 ARG 297 HD2 -0.27 0.00 0.03 -0.04 3.22 2.95 1g1aC1 ARG 297 HD3 -0.22 -0.07 0.03 -0.04 3.22 2.92 1g1aC1 PRO 298 HA 0.05 0.08 0.49 -0.51 4.44 4.56 1g1aC1 PRO 298 HB2 0.02 0.02 0.16 -0.04 2.28 2.44 1g1aC1 PRO 298 HB3 0.02 0.03 0.20 -0.04 2.02 2.23 1g1aC1 PRO 298 HG2 0.02 0.03 0.10 -0.04 2.03 2.14 1g1aC1 PRO 298 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 1g1aC1 PRO 298 HD2 0.02 0.09 0.23 -0.04 3.68 3.99 1g1aC1 PRO 298 HD3 0.04 0.33 -0.08 -0.04 3.65 3.90 1g1aC1 GLY 299 H 0.16 0.31 -0.52 -0.55 8.43 7.83 1g1aC1 GLY 299 HA2 -0.14 -0.01 0.40 -0.51 4.01 3.75 1g1aC1 GLY 299 HA3 -0.02 0.23 0.78 -0.51 4.01 4.48 1g1aC1 HIS 300 H -0.45 0.47 0.22 -0.55 8.41 8.11 1g1aC1 HIS 300 HA -0.01 0.07 0.53 -0.75 4.63 4.47 1g1aC1 HIS 300 HB2 -0.06 0.05 0.05 -0.04 3.26 3.26 1g1aC1 HIS 300 HB3 -0.04 0.05 -0.09 -0.04 3.20 3.08 1g1aC1 HIS 300 HD2 -0.02 0.14 -0.10 -0.04 6.97 6.94 1g1aC1 HIS 300 HE1 -0.03 -0.03 -0.08 -0.04 7.75 7.56 1g1aC1 ASP 301 H 0.05 0.11 0.12 -0.55 8.40 8.13 1g1aC1 ASP 301 HA -0.02 0.14 0.73 -0.75 4.63 4.72 1g1aC1 ASP 301 HB2 -0.10 -0.03 0.07 -0.04 2.71 2.61 1g1aC1 ASP 301 HB3 0.16 0.02 0.06 -0.04 2.70 2.90 1g1aC1 ARG 302 H 0.01 0.17 0.21 -0.55 8.46 8.30 1g1aC1 ARG 302 HA 0.14 0.06 0.54 -0.75 4.34 4.33 1g1aC1 ARG 302 HB2 0.08 0.08 0.14 -0.04 1.90 2.16 1g1aC1 ARG 302 HB3 0.16 -0.02 0.03 -0.04 1.80 1.93 1g1aC1 ARG 302 HG2 0.10 0.02 -0.06 -0.04 1.67 1.69 1g1aC1 ARG 302 HG3 -0.02 0.06 0.07 -0.04 1.67 1.74 1g1aC1 ARG 302 HD2 -0.01 -0.07 -0.01 -0.04 3.22 3.08 1g1aC1 ARG 302 HD3 0.04 0.03 -0.00 -0.04 3.22 3.25 1g1aC1 ARG 303 H 0.01 0.09 0.06 -0.55 8.46 8.07 1g1aC1 ARG 303 HA -0.07 0.31 0.96 -0.75 4.34 4.78 1g1aC1 ARG 303 HB2 0.01 -0.02 -0.24 -0.04 1.90 1.61 1g1aC1 ARG 303 HB3 -0.02 0.12 -0.12 -0.04 1.80 1.75 1g1aC1 ARG 303 HG2 -0.11 -0.05 -0.45 -0.04 1.67 1.02 1g1aC1 ARG 303 HG3 -0.08 -0.06 -0.06 -0.04 1.67 1.43 1g1aC1 ARG 303 HD2 -0.13 -0.07 -0.09 -0.04 3.22 2.90 1g1aC1 ARG 303 HD3 -0.16 -0.06 -0.01 -0.04 3.22 2.95 1g1aC1 TYR 304 H -0.03 0.59 0.17 -0.55 8.29 8.47 1g1aC1 TYR 304 HA -0.21 0.23 0.88 -0.75 4.56 4.70 1g1aC1 TYR 304 HB2 -0.04 -0.10 0.23 -0.04 3.06 3.10 1g1aC1 TYR 304 HB3 0.16 -0.06 -0.01 -0.04 2.98 3.04 1g1aC1 TYR 304 HD2 0.10 0.07 -0.06 -0.04 7.15 7.22 1g1aC1 TYR 304 HE2 0.09 0.06 0.03 -0.04 6.85 7.00 1g1aC1 ALA 305 H -0.58 0.34 0.08 -0.55 8.40 7.70 1g1aC1 ALA 305 HA -0.04 0.03 0.71 -0.75 4.34 4.28 1g1aC1 ALA 305 HB3 -0.14 0.07 -0.10 -0.04 1.41 1.19 1g1aC1 ILE 306 H 0.03 0.12 0.15 -0.55 8.25 7.99 1g1aC1 ILE 306 HA 0.10 0.24 1.14 -0.75 4.18 4.90 1g1aC1 ILE 306 HB 0.09 -0.14 0.01 -0.04 1.89 1.81 1g1aC1 ILE 306 HG12 0.22 0.14 -0.10 -0.04 1.49 1.71 1g1aC1 ILE 306 HG13 0.28 -0.11 -0.27 -0.04 1.21 1.06 1g1aC1 ILE 306 HG23 0.09 0.01 -0.58 -0.04 0.93 0.42 1g1aC1 ILE 306 HD13 0.08 -0.01 -0.24 -0.04 0.88 0.67 1g1aC1 ASP 307 H 0.03 0.76 0.22 -0.55 8.40 8.87 1g1aC1 ASP 307 HA -0.05 0.13 0.74 -0.75 4.63 4.69 1g1aC1 ASP 307 HB2 -0.02 0.02 -0.04 -0.04 2.71 2.63 1g1aC1 ASP 307 HB3 -0.00 0.10 0.18 -0.04 2.70 2.94 1g1aC1 ALA 308 H -0.09 0.26 0.02 -0.55 8.40 8.05 1g1aC1 ALA 308 HA 0.12 0.21 0.74 -0.75 4.34 4.65 1g1aC1 ALA 308 HB3 0.25 0.01 0.08 -0.04 1.41 1.71 1g1aC1 GLY 309 H 0.02 0.10 -0.46 -0.55 8.43 7.55 1g1aC1 GLY 309 HA2 0.05 0.13 0.39 -0.51 4.01 4.08 1g1aC1 GLY 309 HA3 0.03 0.09 0.29 -0.51 4.01 3.91 1g1aC1 LYS 310 H 0.09 0.10 -0.04 -0.55 8.42 8.01 1g1aC1 LYS 310 HA 0.10 0.11 0.42 -0.75 4.32 4.19 1g1aC1 LYS 310 HB2 0.08 -0.01 0.16 -0.04 1.87 2.06 1g1aC1 LYS 310 HB3 0.15 -0.07 0.18 -0.04 1.79 2.00 1g1aC1 LYS 310 HG2 0.26 0.04 -0.24 -0.04 1.46 1.48 1g1aC1 LYS 310 HG3 0.11 0.03 0.06 -0.04 1.46 1.62 1g1aC1 LYS 310 HD2 0.04 -0.06 0.08 -0.04 1.69 1.70 1g1aC1 LYS 310 HD3 0.06 -0.00 0.14 -0.04 1.68 1.84 1g1aC1 LYS 310 HE2 -0.01 0.02 0.02 -0.04 2.99 2.98 1g1aC1 LYS 310 HE3 0.02 -0.00 0.04 -0.04 2.99 3.01 1g1aC1 ILE 311 H 0.19 0.11 -0.13 -0.55 8.25 7.87 1g1aC1 ILE 311 HA 0.07 0.11 0.37 -0.75 4.18 3.98 1g1aC1 ILE 311 HB 0.13 -0.04 0.08 -0.04 1.89 2.01 1g1aC1 ILE 311 HG12 0.10 -0.03 -0.08 -0.04 1.49 1.43 1g1aC1 ILE 311 HG13 -0.33 0.04 0.02 -0.04 1.21 0.89 1g1aC1 ILE 311 HG23 0.32 0.03 0.00 -0.04 0.93 1.25 1g1aC1 ILE 311 HD13 -0.27 0.00 -0.12 -0.04 0.88 0.45 1g1aC1 SER 312 H 0.18 0.22 -0.37 -0.55 8.46 7.95 1g1aC1 SER 312 HA 0.15 0.03 0.52 -0.75 4.49 4.44 1g1aC1 SER 312 HB2 0.18 0.07 0.16 -0.04 3.95 4.32 1g1aC1 SER 312 HB3 0.11 0.06 0.26 -0.04 3.93 4.32 1g1aC1 ARG 313 H 0.09 0.64 0.15 -0.55 8.46 8.78 1g1aC1 ARG 313 HA 0.05 0.02 0.37 -0.75 4.34 4.02 1g1aC1 ARG 313 HB2 0.07 0.00 0.21 -0.04 1.90 2.14 1g1aC1 ARG 313 HB3 0.06 0.01 -0.02 -0.04 1.80 1.81 1g1aC1 ARG 313 HG2 0.04 0.01 0.05 -0.04 1.67 1.73 1g1aC1 ARG 313 HG3 0.05 -0.01 0.07 -0.04 1.67 1.74 1g1aC1 ARG 313 HD2 0.04 0.02 -0.02 -0.04 3.22 3.23 1g1aC1 ARG 313 HD3 0.03 -0.01 -0.01 -0.04 3.22 3.19 1g1aC1 GLU 314 H 0.09 0.61 -0.04 -0.55 8.60 8.72 1g1aC1 GLU 314 HA 0.06 0.16 0.73 -0.75 4.29 4.48 1g1aC1 GLU 314 HB2 0.16 0.01 0.06 -0.04 2.09 2.28 1g1aC1 GLU 314 HB3 0.12 0.03 0.01 -0.04 1.99 2.11 1g1aC1 GLU 314 HG2 0.08 0.03 0.00 -0.04 2.34 2.41 1g1aC1 GLU 314 HG3 0.09 -0.09 -0.00 -0.04 2.34 2.29 1g1aC1 LEU 315 H 0.05 0.32 -0.07 -0.55 8.37 8.12 1g1aC1 LEU 315 HA 0.00 0.26 0.97 -0.75 4.35 4.83 1g1aC1 LEU 315 HB2 -0.06 0.02 0.04 -0.04 1.64 1.61 1g1aC1 LEU 315 HB3 -0.05 -0.01 0.01 -0.04 1.64 1.54 1g1aC1 LEU 315 HG -0.19 -0.13 -0.28 -0.04 1.64 1.00 1g1aC1 LEU 315 HD13 -0.65 -0.04 -0.15 -0.04 0.93 0.06 1g1aC1 LEU 315 HD23 -0.06 0.07 -0.17 -0.04 0.89 0.69 1g1aC1 GLY 316 H 0.07 0.33 0.04 -0.55 8.43 8.33 1g1aC1 GLY 316 HA2 0.05 0.12 0.37 -0.51 4.01 4.04 1g1aC1 GLY 316 HA3 0.04 0.03 0.44 -0.51 4.01 4.01 1g1aC1 TRP 317 H 0.23 0.24 -0.06 -0.55 7.97 7.83 1g1aC1 TRP 317 HA -0.01 0.23 0.90 -0.75 4.62 4.99 1g1aC1 TRP 317 HB2 -0.03 0.10 -0.13 -0.04 3.23 3.13 1g1aC1 TRP 317 HB3 -0.02 -0.08 -0.10 -0.04 3.23 3.00 1g1aC1 TRP 317 HD1 -0.01 0.10 -0.15 -0.04 7.22 7.12 1g1aC1 TRP 317 HE1 -0.02 -0.01 -0.10 -0.04 10.20 10.03 1g1aC1 TRP 317 HE3 0.07 0.01 -0.26 -0.04 7.59 7.37 1g1aC1 TRP 317 HZ2 0.03 -0.15 -0.28 -0.04 7.44 6.99 1g1aC1 TRP 317 HZ3 0.16 -0.10 0.02 -0.04 7.13 7.17 1g1aC1 TRP 317 HH2 0.07 0.00 -0.15 -0.04 7.19 7.07 1g1aC1 LYS 318 H -1.05 0.35 0.14 -0.55 8.42 7.30 1g1aC1 LYS 318 HA -1.04 0.08 0.63 -0.75 4.32 3.24 1g1aC1 LYS 318 HB2 -0.39 0.02 -0.07 -0.04 1.87 1.39 1g1aC1 LYS 318 HB3 -0.51 0.09 -0.02 -0.04 1.79 1.31 1g1aC1 LYS 318 HG2 -0.13 -0.02 0.04 -0.04 1.46 1.31 1g1aC1 LYS 318 HG3 -0.13 0.02 -0.43 -0.04 1.46 0.88 1g1aC1 LYS 318 HD2 -0.11 0.02 -0.09 -0.04 1.69 1.47 1g1aC1 LYS 318 HD3 -0.15 -0.00 -0.03 -0.04 1.68 1.45 1g1aC1 LYS 318 HE2 0.10 -0.06 -0.03 -0.04 2.99 2.96 1g1aC1 LYS 318 HE3 0.01 0.02 -0.08 -0.04 2.99 2.90 1g1aC1 PRO 319 HA -0.35 -0.05 0.50 -0.51 4.44 4.03 1g1aC1 PRO 319 HB2 -0.07 0.12 0.05 -0.04 2.28 2.34 1g1aC1 PRO 319 HB3 0.05 -0.10 0.09 -0.04 2.02 2.03 1g1aC1 PRO 319 HG2 -0.43 0.13 0.05 -0.04 2.03 1.73 1g1aC1 PRO 319 HG3 -0.24 -0.05 -0.08 -0.04 2.03 1.63 1g1aC1 PRO 319 HD2 -1.25 0.11 0.18 -0.04 3.68 2.69 1g1aC1 PRO 319 HD3 -0.98 0.13 0.13 -0.04 3.65 2.89 1g1aC1 LEU 320 H -0.07 -0.01 0.22 -0.55 8.37 7.96 1g1aC1 LEU 320 HA -0.13 0.21 0.66 -0.75 4.35 4.33 1g1aC1 LEU 320 HB2 -0.01 -0.13 0.09 -0.04 1.64 1.55 1g1aC1 LEU 320 HB3 -0.04 0.02 0.04 -0.04 1.64 1.62 1g1aC1 LEU 320 HG -0.05 -0.02 0.08 -0.04 1.64 1.61 1g1aC1 LEU 320 HD13 0.01 0.01 0.00 -0.04 0.93 0.91 1g1aC1 LEU 320 HD23 -0.11 0.04 -0.04 -0.04 0.89 0.74 1g1aC1 GLU 321 H -0.01 -0.11 0.04 -0.55 8.60 7.98 1g1aC1 GLU 321 HA -0.06 0.18 0.63 -0.75 4.29 4.28 1g1aC1 GLU 321 HB2 0.00 -0.09 0.01 -0.04 2.09 1.98 1g1aC1 GLU 321 HB3 -0.14 -0.02 0.10 -0.04 1.99 1.89 1g1aC1 GLU 321 HG2 -0.03 -0.05 0.00 -0.04 2.34 2.22 1g1aC1 GLU 321 HG3 -0.60 -0.06 -0.00 -0.04 2.34 1.63 1g1aC1 THR 322 H -0.02 0.02 0.20 -0.55 8.28 7.93 1g1aC1 THR 322 HA 0.08 0.38 0.79 -0.75 4.39 4.89 1g1aC1 THR 322 HB 0.08 -0.03 0.18 -0.04 4.32 4.51 1g1aC1 THR 322 HG23 0.01 0.08 -0.05 -0.04 1.22 1.22 1g1aC1 PHE 323 H 0.27 0.28 0.14 -0.55 8.34 8.48 1g1aC1 PHE 323 HA 0.17 0.07 0.40 -0.75 4.62 4.51 1g1aC1 PHE 323 HB2 0.12 0.05 0.12 -0.04 3.15 3.40 1g1aC1 PHE 323 HB3 0.05 0.02 0.12 -0.04 3.06 3.21 1g1aC1 PHE 323 HD2 -0.04 0.02 -0.06 -0.04 7.28 7.17 1g1aC1 PHE 323 HE2 -0.60 0.03 -0.08 -0.04 7.38 6.69 1g1aC1 PHE 323 HZ -0.53 0.03 -0.03 -0.04 7.32 6.75 1g1aC1 GLU 324 H 0.10 0.12 -0.12 -0.55 8.60 8.15 1g1aC1 GLU 324 HA -0.16 0.11 0.31 -0.75 4.29 3.79 1g1aC1 GLU 324 HB2 -0.01 -0.03 0.08 -0.04 2.09 2.09 1g1aC1 GLU 324 HB3 -0.03 0.11 0.02 -0.04 1.99 2.05 1g1aC1 GLU 324 HG2 0.07 -0.05 0.09 -0.04 2.34 2.42 1g1aC1 GLU 324 HG3 0.03 0.11 0.04 -0.04 2.34 2.48 1g1aC1 SER 325 H -0.04 0.04 -0.11 -0.55 8.46 7.80 1g1aC1 SER 325 HA -0.08 0.15 0.44 -0.75 4.49 4.25 1g1aC1 SER 325 HB2 -0.09 0.09 0.07 -0.04 3.95 3.99 1g1aC1 SER 325 HB3 -0.05 0.07 0.11 -0.04 3.93 4.02 1g1aC1 GLY 326 H -0.09 0.49 -0.26 -0.55 8.43 8.02 1g1aC1 GLY 326 HA2 -0.55 0.04 0.44 -0.51 4.01 3.42 1g1aC1 GLY 326 HA3 -0.06 0.03 0.28 -0.51 4.01 3.75 1g1aC1 ILE 327 H -0.31 0.80 0.02 -0.55 8.25 8.21 1g1aC1 ILE 327 HA -0.06 -0.04 0.37 -0.75 4.18 3.70 1g1aC1 ILE 327 HB -0.60 0.15 0.12 -0.04 1.89 1.51 1g1aC1 ILE 327 HG12 -1.55 -0.05 0.00 -0.04 1.49 -0.15 1g1aC1 ILE 327 HG13 -1.51 -0.00 -0.04 -0.04 1.21 -0.38 1g1aC1 ILE 327 HG23 -0.23 0.00 -0.23 -0.04 0.93 0.43 1g1aC1 ILE 327 HD13 -0.35 -0.02 -0.02 -0.04 0.88 0.45 1g1aC1 ARG 328 H -0.13 0.42 -0.27 -0.55 8.46 7.92 1g1aC1 ARG 328 HA -0.05 0.05 0.40 -0.75 4.34 3.99 1g1aC1 ARG 328 HB2 -0.07 0.04 0.12 -0.04 1.90 1.95 1g1aC1 ARG 328 HB3 -0.07 0.10 0.15 -0.04 1.80 1.95 1g1aC1 ARG 328 HG2 -0.02 -0.01 -0.19 -0.04 1.67 1.41 1g1aC1 ARG 328 HG3 -0.03 0.01 0.03 -0.04 1.67 1.64 1g1aC1 ARG 328 HD2 -0.04 -0.01 0.00 -0.04 3.22 3.13 1g1aC1 ARG 328 HD3 -0.02 0.02 -0.02 -0.04 3.22 3.15 1g1aC1 LYS 329 H -0.07 0.42 -0.17 -0.55 8.42 8.05 1g1aC1 LYS 329 HA 0.04 0.06 0.37 -0.75 4.32 4.03 1g1aC1 LYS 329 HB2 -0.14 0.05 0.18 -0.04 1.87 1.92 1g1aC1 LYS 329 HB3 0.09 -0.05 0.02 -0.04 1.79 1.81 1g1aC1 LYS 329 HG2 -0.02 0.00 0.05 -0.04 1.46 1.45 1g1aC1 LYS 329 HG3 -0.12 0.22 0.12 -0.04 1.46 1.64 1g1aC1 LYS 329 HD2 -0.27 -0.10 -0.00 -0.04 1.69 1.28 1g1aC1 LYS 329 HD3 0.02 0.00 0.00 -0.04 1.68 1.66 1g1aC1 LYS 329 HE2 -0.03 0.04 -0.01 -0.04 2.99 2.94 1g1aC1 LYS 329 HE3 -0.10 -0.02 -0.04 -0.04 2.99 2.79 1g1aC1 THR 330 H 0.14 0.47 -0.26 -0.55 8.28 8.08 1g1aC1 THR 330 HA 0.29 -0.03 0.34 -0.75 4.39 4.23 1g1aC1 THR 330 HB 0.20 0.17 0.10 -0.04 4.32 4.75 1g1aC1 THR 330 HG23 0.39 -0.04 -0.15 -0.04 1.22 1.39 1g1aC1 VAL 331 H 0.09 0.62 -0.07 -0.55 8.24 8.32 1g1aC1 VAL 331 HA 0.13 -0.01 0.36 -0.75 4.13 3.85 1g1aC1 VAL 331 HB 0.01 0.10 0.13 -0.04 2.12 2.32 1g1aC1 VAL 331 HG13 -0.03 0.01 -0.14 -0.04 0.97 0.77 1g1aC1 VAL 331 HG23 -0.04 0.04 0.04 -0.04 0.95 0.94 1g1aC1 GLU 332 H 0.08 0.52 -0.20 -0.55 8.60 8.46 1g1aC1 GLU 332 HA 0.02 0.04 0.38 -0.75 4.29 3.97 1g1aC1 GLU 332 HB2 0.07 0.10 0.12 -0.04 2.09 2.34 1g1aC1 GLU 332 HB3 0.02 -0.04 0.04 -0.04 1.99 1.97 1g1aC1 GLU 332 HG2 0.01 -0.03 0.02 -0.04 2.34 2.30 1g1aC1 GLU 332 HG3 0.02 0.31 0.09 -0.04 2.34 2.72 1g1aC1 TRP 333 H 0.25 0.42 -0.33 -0.55 7.97 7.76 1g1aC1 TRP 333 HA -0.14 0.04 0.38 -0.75 4.62 4.15 1g1aC1 TRP 333 HB2 -0.09 0.10 0.13 -0.04 3.23 3.33 1g1aC1 TRP 333 HB3 -0.21 0.05 0.13 -0.04 3.23 3.16 1g1aC1 TRP 333 HD1 -0.18 0.05 0.00 -0.04 7.22 7.06 1g1aC1 TRP 333 HE1 -0.44 0.05 -0.03 -0.04 10.20 9.75 1g1aC1 TRP 333 HE3 -1.61 0.13 -0.19 -0.04 7.59 5.87 1g1aC1 TRP 333 HZ2 -1.87 0.08 -0.03 -0.04 7.44 5.58 1g1aC1 TRP 333 HZ3 -1.20 0.12 -0.02 -0.04 7.13 5.98 1g1aC1 TRP 333 HH2 -2.26 0.05 -0.01 -0.04 7.19 4.93 1g1aC1 TYR 334 H 0.35 0.52 -0.04 -0.55 8.29 8.58 1g1aC1 TYR 334 HA -0.14 -0.02 0.41 -0.75 4.56 4.05 1g1aC1 TYR 334 HB2 0.06 0.11 0.09 -0.04 3.06 3.27 1g1aC1 TYR 334 HB3 0.03 0.02 -0.06 -0.04 2.98 2.92 1g1aC1 TYR 334 HD2 0.19 0.15 -0.02 -0.04 7.15 7.44 1g1aC1 TYR 334 HE2 0.25 0.00 -0.07 -0.04 6.85 6.99 1g1aC1 LEU 335 H 0.03 0.51 -0.23 -0.55 8.37 8.13 1g1aC1 LEU 335 HA -0.03 0.04 0.44 -0.75 4.35 4.05 1g1aC1 LEU 335 HB2 -0.03 0.10 0.14 -0.04 1.64 1.80 1g1aC1 LEU 335 HB3 -0.04 -0.04 0.02 -0.04 1.64 1.55 1g1aC1 LEU 335 HG 0.00 0.07 0.03 -0.04 1.64 1.71 1g1aC1 LEU 335 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.75 1g1aC1 LEU 335 HD23 -0.03 -0.00 0.00 -0.04 0.89 0.83 1g1aC1 ALA 336 H -0.21 0.45 -0.24 -0.55 8.40 7.85 1g1aC1 ALA 336 HA -0.17 0.08 0.57 -0.75 4.34 4.07 1g1aC1 ALA 336 HB3 -0.24 -0.01 0.14 -0.04 1.41 1.26 1g1aC1 ASN 337 H -0.45 0.34 -0.48 -0.55 8.53 7.39 1g1aC1 ASN 337 HA -0.37 0.15 1.04 -0.75 4.76 4.82 1g1aC1 ASN 337 HB2 -1.89 0.17 0.07 -0.04 2.88 1.19 1g1aC1 ASN 337 HB3 -0.99 -0.22 0.21 -0.04 2.79 1.75 1g1aC1 ASN 337 HD21 -1.04 -0.02 -0.08 -0.04 7.03 5.85 1g1aC1 ASN 337 HD22 -1.99 0.38 -0.02 -0.04 7.74 6.06 1g1aC1 THR 338 H -0.15 0.34 -0.09 -0.55 8.28 7.83 1g1aC1 THR 338 HA -0.01 0.09 0.42 -0.75 4.39 4.13 1g1aC1 THR 338 HB -0.05 -0.01 0.04 -0.04 4.32 4.26 1g1aC1 THR 338 HG23 -0.01 -0.00 -0.01 -0.04 1.22 1.15 1g1aC1 GLN 339 H -0.06 0.15 -0.24 -0.55 8.47 7.77 1g1aC1 GLN 339 HA -0.01 0.09 0.36 -0.75 4.36 4.05 1g1aC1 GLN 339 HB2 -0.02 0.06 0.07 -0.04 2.15 2.22 1g1aC1 GLN 339 HB3 -0.00 -0.02 0.07 -0.04 2.02 2.02 1g1aC1 GLN 339 HG2 0.03 -0.03 -0.28 -0.04 2.40 2.09 1g1aC1 GLN 339 HG3 0.00 0.01 -0.01 -0.04 2.39 2.36 1g1aC1 GLN 339 HE21 0.02 0.03 -0.03 -0.04 6.97 6.95 1g1aC1 GLN 339 HE22 0.02 -0.01 -0.04 -0.04 7.69 7.62 1g1aC1 TRP 340 H 0.12 0.16 -0.17 -0.55 7.97 7.53 1g1aC1 TRP 340 HA -0.02 0.02 0.34 -0.75 4.62 4.20 1g1aC1 TRP 340 HB2 -0.07 0.01 0.08 -0.04 3.23 3.21 1g1aC1 TRP 340 HB3 -0.17 0.16 0.11 -0.04 3.23 3.29 1g1aC1 TRP 340 HD1 0.20 0.04 -0.13 -0.04 7.22 7.29 1g1aC1 TRP 340 HE1 0.29 -0.07 -0.15 -0.04 10.20 10.22 1g1aC1 TRP 340 HE3 0.07 0.08 -0.22 -0.04 7.59 7.47 1g1aC1 TRP 340 HZ2 0.23 0.06 -0.08 -0.04 7.44 7.60 1g1aC1 TRP 340 HZ3 0.14 0.10 -0.16 -0.04 7.13 7.17 1g1aC1 TRP 340 HH2 0.06 0.00 -0.60 -0.04 7.19 6.61 1g1aC1 VAL 341 H 0.24 0.50 -0.13 -0.55 8.24 8.30 1g1aC1 VAL 341 HA -0.04 -0.03 0.38 -0.75 4.13 3.69 1g1aC1 VAL 341 HB 0.09 0.12 0.14 -0.04 2.12 2.43 1g1aC1 VAL 341 HG13 0.07 -0.01 -0.08 -0.04 0.97 0.91 1g1aC1 VAL 341 HG23 0.45 0.04 0.02 -0.04 0.95 1.42 1g1aC1 ASN 342 H -0.03 0.72 -0.16 -0.55 8.53 8.52 1g1aC1 ASN 342 HA -0.06 0.02 0.47 -0.75 4.76 4.43 1g1aC1 ASN 342 HB2 -0.03 0.09 0.17 -0.04 2.88 3.06 1g1aC1 ASN 342 HB3 -0.03 -0.06 0.02 -0.04 2.79 2.67 1g1aC1 ASN 342 HD21 -0.02 -0.01 -0.05 -0.04 7.03 6.91 1g1aC1 ASN 342 HD22 -0.02 -0.05 -0.07 -0.04 7.74 7.56 1g1aC1 ASN 343 H -0.14 0.62 -0.08 -0.55 8.53 8.38 1g1aC1 ASN 343 HA -0.05 0.01 0.43 -0.75 4.76 4.39 1g1aC1 ASN 343 HB2 -0.22 0.12 0.10 -0.04 2.88 2.84 1g1aC1 ASN 343 HB3 -0.05 -0.12 -0.04 -0.04 2.79 2.54 1g1aC1 ASN 343 HD21 0.01 -0.02 -0.09 -0.04 7.03 6.89 1g1aC1 ASN 343 HD22 -0.01 -0.06 -0.10 -0.04 7.74 7.54 1g1aC1 VAL 344 H -0.46 0.46 -0.32 -0.55 8.24 7.36 1g1aC1 VAL 344 HA -0.71 0.00 0.55 -0.75 4.13 3.22 1g1aC1 VAL 344 HB -0.72 0.16 0.19 -0.04 2.12 1.70 1g1aC1 VAL 344 HG13 -1.17 -0.02 -0.04 -0.04 0.97 -0.30 1g1aC1 VAL 344 HG23 -1.83 0.06 -0.01 -0.04 0.95 -0.87 1g1aC1 LYS 345 H -0.21 0.59 0.07 -0.55 8.42 8.31 1g1aC1 LYS 345 HA -0.08 -0.01 0.34 -0.75 4.32 3.81 1g1aC1 LYS 345 HB2 -0.07 0.06 0.18 -0.04 1.87 2.00 1g1aC1 LYS 345 HB3 -0.04 -0.01 0.03 -0.04 1.79 1.72 1g1aC1 LYS 345 HG2 -0.06 -0.07 0.03 -0.04 1.46 1.32 1g1aC1 LYS 345 HG3 -0.10 0.09 0.09 -0.04 1.46 1.50 1g1aC1 LYS 345 HD2 -0.03 0.01 -0.05 -0.04 1.69 1.58 1g1aC1 LYS 345 HD3 -0.03 0.00 -0.02 -0.04 1.68 1.60 1g1aC1 LYS 345 HE2 -0.02 -0.04 -0.04 -0.04 2.99 2.84 1g1aC1 LYS 345 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1g1aC1 SER 346 H -0.05 0.41 -0.31 -0.55 8.46 7.96 1g1aC1 SER 346 HA -0.01 0.15 0.65 -0.75 4.49 4.53 1g1aC1 SER 346 HB2 -0.01 -0.02 0.10 -0.04 3.95 3.99 1g1aC1 SER 346 HB3 -0.02 0.09 0.09 -0.04 3.93 4.05 1g1aC1 GLY 347 H 0.09 0.33 -0.29 -0.55 8.43 8.01 1g1aC1 GLY 347 HA2 0.15 0.02 0.36 -0.51 4.01 4.03 1g1aC1 GLY 347 HA3 0.02 0.18 0.76 -0.51 4.01 4.46 1g1aC1 ALA 348 H 0.02 0.09 -0.28 -0.55 8.40 7.69 1g1aC1 ALA 348 HA -0.02 0.07 0.27 -0.75 4.34 3.91 1g1aC1 ALA 348 HB3 0.01 0.00 0.06 -0.04 1.41 1.44 1g1aC1 TYR 349 H 0.23 0.44 -0.33 -0.55 8.29 8.08 1g1aC1 TYR 349 HA -0.07 0.06 0.33 -0.75 4.56 4.12 1g1aC1 TYR 349 HB2 -0.16 -0.16 0.05 -0.04 3.06 2.76 1g1aC1 TYR 349 HB3 -0.26 -0.01 -0.19 -0.04 2.98 2.48 1g1aC1 TYR 349 HD2 -0.09 -0.00 0.05 -0.04 7.15 7.06 1g1aC1 TYR 349 HE2 0.07 0.18 0.05 -0.04 6.85 7.11 1g1aC1 GLN 350 H -0.55 0.62 -0.32 -0.55 8.47 7.67 1g1aC1 GLN 350 HA -0.44 0.04 0.59 -0.75 4.36 3.80 1g1aC1 GLN 350 HB2 -0.30 0.13 0.13 -0.04 2.15 2.07 1g1aC1 GLN 350 HB3 -0.26 -0.05 0.20 -0.04 2.02 1.87 1g1aC1 GLN 350 HG2 -1.30 -0.00 -0.04 -0.04 2.40 1.01 1g1aC1 GLN 350 HG3 -1.02 0.06 0.09 -0.04 2.39 1.48 1g1aC1 GLN 350 HE21 0.03 -0.11 0.04 -0.04 6.97 6.89 1g1aC1 GLN 350 HE22 -0.08 0.06 0.07 -0.04 7.69 7.69 1g1aC1 SER 351 H -0.05 0.35 -0.67 -0.55 8.46 7.54 1g1aC1 SER 351 HA 0.22 0.15 0.84 -0.75 4.49 4.95 1g1aC1 SER 351 HB2 0.06 0.14 0.04 -0.04 3.95 4.15 1g1aC1 SER 351 HB3 0.10 -0.07 0.15 -0.04 3.93 4.07 1g1aC1 TRP 352 H -0.09 0.16 -0.14 -0.55 7.97 7.36 1g1aC1 TRP 352 HA -0.05 -0.03 0.15 -0.75 4.62 3.93 1g1aC1 TRP 352 HB2 -0.03 0.39 0.49 -0.04 3.23 4.04 1g1aC1 TRP 352 HB3 -0.03 -0.03 0.08 -0.04 3.23 3.20 1g1aC1 TRP 352 HD1 -0.05 -0.04 -0.69 -0.04 7.22 6.40 1g1aC1 TRP 352 HE1 -0.06 0.02 -0.10 -0.04 10.20 10.02 1g1aC1 TRP 352 HE3 -0.02 0.01 -0.02 -0.04 7.59 7.51 1g1aC1 TRP 352 HZ2 -0.27 0.00 -0.04 -0.04 7.44 7.10 1g1aC1 TRP 352 HZ3 0.25 -0.00 -0.03 -0.04 7.13 7.30 1g1aC1 TRP 352 HH2 -0.12 -0.02 -0.02 -0.04 7.19 6.99