============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. PHE 11 1.000 -8.549 35.408 23.563 -99.200 -91.000 HIS 21 0.900 -18.087 54.380 17.167 -99.200 -91.000 TYR 25 0.840 -5.438 44.196 18.799 -99.200 -91.000 HIS 44 0.900 -2.193 29.044 41.320 -99.200 -91.000 TYR 45 0.840 5.875 32.116 39.207 -99.200 -91.000 TYR 46 0.840 4.739 37.141 38.759 -99.200 -91.000 HIS 56 0.900 12.257 27.914 48.780 -99.200 -91.000 TYR 66 0.840 11.858 27.894 33.640 -99.200 -91.000 PHE 76 1.000 2.253 25.860 19.098 -99.200 -91.000 TYR 87 0.840 11.926 28.371 27.830 -99.200 -91.000 TYR 100 0.840 26.021 39.949 18.294 -99.200 -91.000 TRP 102 1.040 26.104 28.585 12.505 -99.200 -91.000 TRP6 102 1.020 25.963 29.587 10.367 -99.200 -91.000 HIS 120 0.900 10.351 42.670 12.239 -99.200 -91.000 HIS 121 0.900 13.041 47.651 9.739 -99.200 -91.000 TRP 127 1.040 20.432 37.571 9.443 -99.200 -91.000 TRP6 127 1.020 21.681 35.925 10.596 -99.200 -91.000 PHE 140 1.000 19.084 42.003 0.587 -99.200 -91.000 PHE 149 1.000 11.727 32.461 -1.436 -99.200 -91.000 HIS 153 0.900 16.194 36.790 -7.575 -99.200 -91.000 PHE 154 1.000 16.541 29.869 -2.207 -99.200 -91.000 HIS 169 0.900 6.556 28.935 7.937 -99.200 -91.000 HIS 188 0.900 19.173 21.834 5.140 -99.200 -91.000 HIS 204 0.900 -1.895 34.251 13.108 -99.200 -91.000 TYR 205 0.840 1.203 27.126 7.607 -99.200 -91.000 TRP 216 1.040 20.124 27.898 14.152 -99.200 -91.000 TRP6 216 1.020 21.483 28.213 12.245 -99.200 -91.000 HIS 222 0.900 4.963 40.364 20.769 -99.200 -91.000 PHE 232 1.000 9.278 29.081 20.314 -99.200 -91.000 TYR 234 0.840 14.113 23.281 15.857 -99.200 -91.000 PHE 246 1.000 24.726 36.647 22.200 -99.200 -91.000 PHE 247 1.000 22.650 37.777 26.441 -99.200 -91.000 PHE 257 1.000 37.095 25.291 38.355 -99.200 -91.000 PHE 258 1.000 38.306 33.304 42.544 -99.200 -91.000 HIS 260 0.900 38.764 26.487 34.178 -99.200 -91.000 PHE 261 1.000 32.782 30.372 30.545 -99.200 -91.000 HIS 268 0.900 19.268 23.433 31.648 -99.200 -91.000 PHE 270 1.000 23.466 28.248 22.849 -99.200 -91.000 TYR 289 0.840 -7.213 29.780 24.627 -99.200 -91.000 HIS 299 0.900 -4.421 27.124 7.645 -99.200 -91.000 TYR 301 0.840 -13.080 32.013 12.688 -99.200 -91.000 HIS 307 0.900 -10.392 32.234 0.740 -99.200 -91.000 TYR 308 0.840 -17.222 38.613 5.151 -99.200 -91.000 TRP 310 1.040 -6.698 39.427 1.296 -99.200 -91.000 TRP6 310 1.020 -5.107 40.105 -0.314 -99.200 -91.000 TYR 322 0.840 0.625 47.512 -1.278 -99.200 -91.000 HIS 328 0.900 -3.780 33.653 -7.297 -99.200 -91.000 PHE 337 1.000 -6.003 48.835 3.578 -99.200 -91.000 HIS 343 0.900 1.122 58.516 4.997 -99.200 -91.000 HIS 362 0.900 9.031 51.143 8.988 -99.200 -91.000 HIS 363 0.900 2.677 47.711 8.335 -99.200 -91.000 HIS 369 0.900 6.005 48.966 3.713 -99.200 -91.000 PHE 372 1.000 8.138 46.005 -5.030 -99.200 -91.000 TYR 383 0.840 -4.108 34.646 17.175 -99.200 -91.000 PHE 384 1.000 -7.380 32.153 18.863 -99.200 -91.000 TYR 385 0.840 -8.130 37.590 19.452 -99.200 -91.000 PHE 394 1.000 -10.517 47.502 7.728 -99.200 -91.000 PHE 404 1.000 -12.889 63.835 7.069 -99.200 -91.000 PHE 405 1.000 -8.809 61.894 4.890 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t3iA1 PRO 7 HA -0.01 -0.15 0.24 -0.51 4.44 4.02 1t3iA1 PRO 7 HB2 -0.01 0.03 -0.11 -0.04 2.28 2.14 1t3iA1 PRO 7 HB3 -0.00 -0.02 0.02 -0.04 2.02 1.98 1t3iA1 PRO 7 HG2 -0.02 0.01 0.04 -0.04 2.03 2.02 1t3iA1 PRO 7 HG3 -0.01 0.01 0.01 -0.04 2.03 2.00 1t3iA1 PRO 7 HD2 -0.01 0.00 0.04 -0.04 3.68 3.67 1t3iA1 PRO 7 HD3 -0.00 -0.00 0.03 -0.04 3.65 3.64 1t3iA1 SER 8 H -0.01 0.04 0.11 -0.55 8.46 8.05 1t3iA1 SER 8 HA -0.07 0.16 0.46 -0.75 4.49 4.28 1t3iA1 SER 8 HB2 -0.06 0.01 0.20 -0.04 3.95 4.06 1t3iA1 SER 8 HB3 0.04 0.07 0.18 -0.04 3.93 4.18 1t3iA1 LEU 9 H -0.53 0.16 0.22 -0.55 8.37 7.67 1t3iA1 LEU 9 HA -0.18 0.15 0.43 -0.75 4.35 3.99 1t3iA1 LEU 9 HB2 -0.30 0.05 0.17 -0.04 1.64 1.53 1t3iA1 LEU 9 HB3 -1.07 -0.05 0.21 -0.04 1.64 0.70 1t3iA1 LEU 9 HG -0.11 0.04 -0.18 -0.04 1.64 1.35 1t3iA1 LEU 9 HD13 -0.14 0.01 0.04 -0.04 0.93 0.80 1t3iA1 LEU 9 HD23 -0.03 0.01 -0.03 -0.04 0.89 0.80 1t3iA1 ALA 10 H -0.64 0.03 -0.07 -0.55 8.40 7.17 1t3iA1 ALA 10 HA 0.08 0.16 0.50 -0.75 4.34 4.33 1t3iA1 ALA 10 HB3 0.14 0.04 -0.05 -0.04 1.41 1.50 1t3iA1 ALA 11 H -0.04 0.00 -0.30 -0.55 8.40 7.52 1t3iA1 ALA 11 HA 0.04 0.03 0.36 -0.75 4.34 4.02 1t3iA1 ALA 11 HB3 0.00 0.04 0.05 -0.04 1.41 1.46 1t3iA1 THR 12 H -0.02 0.38 -0.43 -0.55 8.28 7.66 1t3iA1 THR 12 HA 0.02 0.07 0.51 -0.75 4.39 4.24 1t3iA1 THR 12 HB -0.01 -0.04 0.10 -0.04 4.32 4.32 1t3iA1 THR 12 HG23 -0.03 0.06 -0.05 -0.04 1.22 1.15 1t3iA1 VAL 13 H 0.11 0.37 -0.18 -0.55 8.24 7.99 1t3iA1 VAL 13 HA 0.18 0.24 1.14 -0.75 4.13 4.94 1t3iA1 VAL 13 HB 0.59 -0.10 0.07 -0.04 2.12 2.64 1t3iA1 VAL 13 HG13 0.08 0.03 -0.12 -0.04 0.97 0.91 1t3iA1 VAL 13 HG23 0.42 0.03 -0.09 -0.04 0.95 1.27 1t3iA1 ARG 14 H 0.16 0.59 0.13 -0.55 8.46 8.79 1t3iA1 ARG 14 HA 0.24 -0.00 0.41 -0.75 4.34 4.23 1t3iA1 ARG 14 HB2 0.10 0.04 0.11 -0.04 1.90 2.11 1t3iA1 ARG 14 HB3 0.09 -0.00 0.02 -0.04 1.80 1.87 1t3iA1 ARG 14 HG2 0.10 -0.01 0.15 -0.04 1.67 1.87 1t3iA1 ARG 14 HG3 0.13 0.14 0.09 -0.04 1.67 1.99 1t3iA1 ARG 14 HD2 0.10 0.02 -0.04 -0.04 3.22 3.26 1t3iA1 ARG 14 HD3 0.08 -0.06 -0.08 -0.04 3.22 3.11 1t3iA1 GLN 15 H 0.12 0.18 -0.42 -0.55 8.47 7.80 1t3iA1 GLN 15 HA 0.07 0.09 0.36 -0.75 4.36 4.13 1t3iA1 ASP 16 H 0.19 0.67 -0.41 -0.55 8.40 8.31 1t3iA1 ASP 16 HA -0.05 0.05 0.57 -0.75 4.63 4.45 1t3iA1 ASP 16 HB2 0.06 0.22 0.13 -0.04 2.71 3.08 1t3iA1 ASP 16 HB3 -0.29 -0.25 0.18 -0.04 2.70 2.30 1t3iA1 PHE 17 H 0.25 0.50 -0.29 -0.55 8.34 8.25 1t3iA1 PHE 17 HA -0.10 0.27 1.00 -0.75 4.62 5.04 1t3iA1 PHE 17 HB2 -0.20 0.08 0.18 -0.04 3.15 3.17 1t3iA1 PHE 17 HB3 -0.27 -0.11 -0.00 -0.04 3.06 2.63 1t3iA1 PHE 17 HD2 -0.10 0.04 -0.30 -0.04 7.28 6.88 1t3iA1 PHE 17 HE2 0.23 0.13 -0.17 -0.04 7.38 7.53 1t3iA1 PHE 17 HZ 0.37 0.03 -0.09 -0.04 7.32 7.59 1t3iA1 PRO 18 HA 0.00 0.13 0.43 -0.51 4.44 4.49 1t3iA1 PRO 18 HB2 -0.02 0.04 0.00 -0.04 2.28 2.26 1t3iA1 PRO 18 HB3 -0.02 0.05 0.10 -0.04 2.02 2.11 1t3iA1 PRO 18 HG2 -0.04 -0.03 0.09 -0.04 2.03 2.01 1t3iA1 PRO 18 HG3 -0.05 0.02 0.06 -0.04 2.03 2.02 1t3iA1 PRO 18 HD2 -0.12 0.26 0.35 -0.04 3.68 4.13 1t3iA1 PRO 18 HD3 -0.09 0.16 0.04 -0.04 3.65 3.72 1t3iA1 ILE 19 H -0.02 0.11 -0.23 -0.55 8.25 7.56 1t3iA1 ILE 19 HA -0.03 0.12 0.31 -0.75 4.18 3.83 1t3iA1 ILE 19 HB -0.06 -0.03 0.07 -0.04 1.89 1.83 1t3iA1 ILE 19 HG12 -0.10 0.02 -0.05 -0.04 1.49 1.33 1t3iA1 ILE 19 HG13 -0.05 0.03 0.04 -0.04 1.21 1.18 1t3iA1 ILE 19 HG23 -0.15 -0.01 -0.17 -0.04 0.93 0.56 1t3iA1 ILE 19 HD13 -0.11 -0.01 -0.03 -0.04 0.88 0.69 1t3iA1 LEU 20 H -0.03 0.31 -0.36 -0.55 8.37 7.74 1t3iA1 LEU 20 HA -0.05 0.02 0.42 -0.75 4.35 3.98 1t3iA1 LEU 20 HB2 -0.01 0.20 0.08 -0.04 1.64 1.87 1t3iA1 LEU 20 HB3 -0.03 -0.02 0.10 -0.04 1.64 1.65 1t3iA1 LEU 20 HG -0.18 -0.06 0.04 -0.04 1.64 1.40 1t3iA1 LEU 20 HD13 -0.29 0.02 0.08 -0.04 0.93 0.69 1t3iA1 LEU 20 HD23 -0.33 -0.03 -0.04 -0.04 0.89 0.45 1t3iA1 ASN 21 H -0.00 0.34 -0.38 -0.55 8.53 7.94 1t3iA1 ASN 21 HA 0.02 0.11 0.73 -0.75 4.76 4.86 1t3iA1 ASN 21 HB2 0.02 -0.03 0.06 -0.04 2.88 2.88 1t3iA1 ASN 21 HB3 0.01 0.10 0.23 -0.04 2.79 3.09 1t3iA1 ASN 21 HD21 0.01 -0.04 0.02 -0.04 7.03 6.97 1t3iA1 ASN 21 HD22 0.01 0.01 0.08 -0.04 7.74 7.80 1t3iA1 GLN 22 H 0.02 0.48 0.09 -0.55 8.47 8.51 1t3iA1 GLN 22 HA 0.01 0.06 0.53 -0.75 4.36 4.21 1t3iA1 GLN 22 HB2 0.01 -0.05 0.11 -0.04 2.15 2.18 1t3iA1 GLN 22 HB3 0.00 0.12 -0.21 -0.04 2.02 1.89 1t3iA1 GLN 22 HG2 0.00 0.20 -0.14 -0.04 2.40 2.43 1t3iA1 GLN 22 HG3 0.02 -0.06 -0.33 -0.04 2.39 1.98 1t3iA1 GLN 22 HE21 -0.02 -0.13 -0.02 -0.04 6.97 6.76 1t3iA1 GLN 22 HE22 -0.03 0.52 0.08 -0.04 7.69 8.22 1t3iA1 GLU 23 H 0.02 0.15 0.15 -0.55 8.60 8.37 1t3iA1 GLU 23 HA 0.04 0.24 1.03 -0.75 4.29 4.85 1t3iA1 GLU 23 HB2 0.01 -0.05 -0.00 -0.04 2.09 2.01 1t3iA1 GLU 23 HB3 0.02 -0.04 -0.25 -0.04 1.99 1.69 1t3iA1 GLU 23 HG2 0.03 0.04 -0.40 -0.04 2.34 1.97 1t3iA1 GLU 23 HG3 0.02 -0.06 -0.25 -0.04 2.34 2.01 1t3iA1 ILE 24 H 0.08 1.11 0.28 -0.55 8.25 9.16 1t3iA1 ILE 24 HA 0.05 0.09 0.91 -0.75 4.18 4.47 1t3iA1 ILE 24 HB 0.07 0.08 0.10 -0.04 1.89 2.11 1t3iA1 ILE 24 HG12 0.05 -0.05 -0.32 -0.04 1.49 1.13 1t3iA1 ILE 24 HG13 0.06 0.01 -0.06 -0.04 1.21 1.17 1t3iA1 ILE 24 HG23 0.05 0.01 -0.10 -0.04 0.93 0.85 1t3iA1 ILE 24 HD13 0.04 0.03 -0.05 -0.04 0.88 0.86 1t3iA1 ASN 25 H 0.05 0.13 0.11 -0.55 8.53 8.28 1t3iA1 ASN 25 HA 0.06 -0.02 0.34 -0.75 4.76 4.38 1t3iA1 ASN 25 HB2 0.11 0.18 -0.15 -0.04 2.88 2.97 1t3iA1 ASN 25 HB3 0.10 0.07 0.28 -0.04 2.79 3.19 1t3iA1 ASN 25 HD21 0.03 -0.09 -0.08 -0.04 7.03 6.85 1t3iA1 ASN 25 HD22 0.04 0.48 -0.01 -0.04 7.74 8.20 1t3iA1 GLY 26 H 0.04 -0.01 -0.41 -0.55 8.43 7.50 1t3iA1 GLY 26 HA2 -0.05 -0.07 0.21 -0.51 4.01 3.59 1t3iA1 GLY 26 HA3 -0.10 0.13 0.51 -0.51 4.01 4.04 1t3iA1 HIS 27 H 0.16 0.55 -0.35 -0.55 8.41 8.22 1t3iA1 HIS 27 HA 0.02 0.17 0.92 -0.75 4.63 4.99 1t3iA1 HIS 27 HB2 0.03 0.06 -0.35 -0.04 3.26 2.97 1t3iA1 HIS 27 HB3 0.03 0.03 0.03 -0.04 3.20 3.25 1t3iA1 HIS 27 HD2 0.02 -0.07 0.02 -0.04 6.97 6.90 1t3iA1 HIS 27 HE1 0.01 -0.01 0.06 -0.04 7.75 7.77 1t3iA1 PRO 28 HA 0.06 0.08 0.57 -0.51 4.44 4.64 1t3iA1 PRO 28 HB2 0.06 0.10 0.05 -0.04 2.28 2.44 1t3iA1 PRO 28 HB3 0.05 -0.03 0.11 -0.04 2.02 2.10 1t3iA1 PRO 28 HG2 0.09 0.05 0.09 -0.04 2.03 2.22 1t3iA1 PRO 28 HG3 0.07 -0.02 0.08 -0.04 2.03 2.12 1t3iA1 PRO 28 HD2 0.16 0.13 0.23 -0.04 3.68 4.16 1t3iA1 PRO 28 HD3 0.06 0.09 0.16 -0.04 3.65 3.92 1t3iA1 LEU 29 H 0.05 0.56 0.44 -0.55 8.37 8.88 1t3iA1 LEU 29 HA 0.07 0.15 0.50 -0.75 4.35 4.32 1t3iA1 LEU 29 HB2 0.05 -0.03 0.03 -0.04 1.64 1.64 1t3iA1 LEU 29 HB3 0.04 0.10 0.21 -0.04 1.64 1.96 1t3iA1 LEU 29 HG 0.10 -0.15 -0.37 -0.04 1.64 1.18 1t3iA1 LEU 29 HD13 0.13 0.01 -0.07 -0.04 0.93 0.96 1t3iA1 LEU 29 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.77 1t3iA1 VAL 30 H 0.08 0.59 0.20 -0.55 8.24 8.56 1t3iA1 VAL 30 HA 0.09 0.09 0.81 -0.75 4.13 4.35 1t3iA1 VAL 30 HB 0.05 -0.02 0.13 -0.04 2.12 2.24 1t3iA1 VAL 30 HG13 0.05 -0.03 -0.08 -0.04 0.97 0.87 1t3iA1 VAL 30 HG23 0.08 0.08 -0.14 -0.04 0.95 0.92 1t3iA1 TYR 31 H 0.18 0.21 -0.01 -0.55 8.29 8.13 1t3iA1 TYR 31 HA 0.01 0.10 0.79 -0.75 4.56 4.71 1t3iA1 TYR 31 HB2 0.01 0.07 0.03 -0.04 3.06 3.12 1t3iA1 TYR 31 HB3 0.05 -0.02 0.17 -0.04 2.98 3.13 1t3iA1 TYR 31 HD2 0.09 0.00 -0.04 -0.04 7.15 7.17 1t3iA1 TYR 31 HE2 0.07 0.09 -0.09 -0.04 6.85 6.87 1t3iA1 LEU 32 H -0.28 0.59 0.34 -0.55 8.37 8.47 1t3iA1 LEU 32 HA -0.18 0.24 1.00 -0.75 4.35 4.66 1t3iA1 LEU 32 HB2 -0.31 0.15 0.17 -0.04 1.64 1.61 1t3iA1 LEU 32 HB3 -0.27 -0.15 0.19 -0.04 1.64 1.36 1t3iA1 LEU 32 HG -0.11 -0.00 -0.42 -0.04 1.64 1.07 1t3iA1 LEU 32 HD13 -0.36 0.00 -0.12 -0.04 0.93 0.42 1t3iA1 LEU 32 HD23 -0.05 0.02 -0.18 -0.04 0.89 0.65 1t3iA1 ASP 33 H -1.08 0.14 -0.19 -0.55 8.40 6.72 1t3iA1 ASP 33 HA -0.23 0.13 0.88 -0.75 4.63 4.65 1t3iA1 ASP 33 HB2 -0.31 0.11 -0.27 -0.04 2.71 2.20 1t3iA1 ASP 33 HB3 -0.47 0.03 0.06 -0.04 2.70 2.27 1t3iA1 ASN 34 H -0.17 0.45 -0.13 -0.55 8.53 8.14 1t3iA1 ASN 34 HA 0.21 0.36 0.38 -0.75 4.76 4.95 1t3iA1 ASN 34 HB2 -0.02 0.08 -0.40 -0.04 2.88 2.50 1t3iA1 ASN 34 HB3 -0.04 0.03 -0.14 -0.04 2.79 2.59 1t3iA1 ASN 34 HD21 0.20 0.16 0.14 -0.04 7.03 7.49 1t3iA1 ASN 34 HD22 -0.01 0.40 0.22 -0.04 7.74 8.31 1t3iA1 ALA 35 H -0.07 0.06 -0.33 -0.55 8.40 7.51 1t3iA1 ALA 35 HA -0.01 0.12 0.37 -0.75 4.34 4.07 1t3iA1 ALA 35 HB3 -0.06 -0.00 -0.04 -0.04 1.41 1.28 1t3iA1 ALA 36 H 0.01 0.20 -0.48 -0.55 8.40 7.59 1t3iA1 ALA 36 HA 0.10 -0.00 0.51 -0.75 4.34 4.20 1t3iA1 ALA 36 HB3 0.07 0.03 0.05 -0.04 1.41 1.53 1t3iA1 THR 37 H 0.17 0.45 0.05 -0.55 8.28 8.41 1t3iA1 THR 37 HA 0.23 0.01 0.25 -0.75 4.39 4.13 1t3iA1 THR 37 HB 0.23 0.03 -0.23 -0.04 4.32 4.31 1t3iA1 THR 37 HG23 0.17 -0.00 -0.21 -0.04 1.22 1.14 1t3iA1 SER 38 H 0.17 0.49 0.29 -0.55 8.46 8.86 1t3iA1 SER 38 HA 0.30 0.08 0.82 -0.75 4.49 4.94 1t3iA1 SER 38 HB2 0.43 -0.04 0.12 -0.04 3.95 4.42 1t3iA1 SER 38 HB3 0.06 0.19 0.06 -0.04 3.93 4.20 1t3iA1 GLN 39 H 0.32 0.06 0.15 -0.55 8.47 8.45 1t3iA1 GLN 39 HA -0.01 0.15 0.69 -0.75 4.36 4.44 1t3iA1 GLN 39 HB2 -0.46 -0.02 0.02 -0.04 2.15 1.65 1t3iA1 GLN 39 HB3 -0.10 -0.03 0.05 -0.04 2.02 1.90 1t3iA1 GLN 39 HG2 -0.39 -0.02 -0.05 -0.04 2.40 1.90 1t3iA1 GLN 39 HG3 -0.46 0.01 -0.07 -0.04 2.39 1.83 1t3iA1 GLN 39 HE21 -0.59 0.01 -0.14 -0.04 6.97 6.21 1t3iA1 GLN 39 HE22 -2.15 -0.03 -0.13 -0.04 7.69 5.33 1t3iA1 LYS 40 H 0.06 0.10 0.12 -0.55 8.42 8.14 1t3iA1 LYS 40 HA 0.12 0.31 1.02 -0.75 4.32 5.02 1t3iA1 LYS 40 HB2 -0.04 -0.07 -0.03 -0.04 1.87 1.68 1t3iA1 LYS 40 HB3 -0.02 0.13 -0.00 -0.04 1.79 1.85 1t3iA1 LYS 40 HG2 0.02 -0.08 -0.02 -0.04 1.46 1.34 1t3iA1 LYS 40 HG3 0.02 -0.04 -0.15 -0.04 1.46 1.25 1t3iA1 LYS 40 HD2 0.08 0.08 -0.69 -0.04 1.69 1.11 1t3iA1 LYS 40 HD3 0.12 -0.06 -0.99 -0.04 1.68 0.72 1t3iA1 LYS 40 HE2 0.06 -0.03 -0.05 -0.04 2.99 2.93 1t3iA1 LYS 40 HE3 0.07 -0.16 -0.16 -0.04 2.99 2.70 1t3iA1 PRO 41 HA -1.07 0.41 0.63 -0.51 4.44 3.89 1t3iA1 PRO 41 HB2 -0.90 -0.08 0.11 -0.04 2.28 1.37 1t3iA1 PRO 41 HB3 -1.71 0.07 0.04 -0.04 2.02 0.39 1t3iA1 PRO 41 HG2 -0.53 -0.23 0.11 -0.04 2.03 1.34 1t3iA1 PRO 41 HG3 -1.17 0.12 0.09 -0.04 2.03 1.03 1t3iA1 PRO 41 HD2 -0.16 0.27 0.33 -0.04 3.68 4.08 1t3iA1 PRO 41 HD3 -0.08 0.20 0.20 -0.04 3.65 3.93 1t3iA1 ARG 42 H -0.32 0.64 0.40 -0.55 8.46 8.63 1t3iA1 ARG 42 HA -0.12 0.01 0.44 -0.75 4.34 3.92 1t3iA1 ARG 42 HB2 -0.09 -0.01 0.19 -0.04 1.90 1.95 1t3iA1 ARG 42 HB3 -0.06 -0.03 0.07 -0.04 1.80 1.75 1t3iA1 ARG 42 HG2 -0.07 -0.05 0.10 -0.04 1.67 1.61 1t3iA1 ARG 42 HG3 -0.12 0.26 0.19 -0.04 1.67 1.95 1t3iA1 ARG 42 HD2 -0.04 -0.01 0.08 -0.04 3.22 3.20 1t3iA1 ARG 42 HD3 -0.03 -0.05 0.04 -0.04 3.22 3.14 1t3iA1 ALA 43 H -0.16 0.13 -0.17 -0.55 8.40 7.65 1t3iA1 ALA 43 HA -0.03 0.06 0.35 -0.75 4.34 3.97 1t3iA1 ALA 43 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 1t3iA1 VAL 44 H -0.17 0.27 -0.29 -0.55 8.24 7.50 1t3iA1 VAL 44 HA -0.04 0.06 0.52 -0.75 4.13 3.92 1t3iA1 VAL 44 HB -0.11 0.11 0.17 -0.04 2.12 2.25 1t3iA1 VAL 44 HG13 -0.01 0.03 -0.05 -0.04 0.97 0.89 1t3iA1 VAL 44 HG23 -0.08 0.06 -0.00 -0.04 0.95 0.88 1t3iA1 LEU 45 H -0.08 0.44 -0.01 -0.55 8.37 8.18 1t3iA1 LEU 45 HA 0.01 0.02 0.44 -0.75 4.35 4.06 1t3iA1 LEU 45 HB2 -0.04 0.05 0.11 -0.04 1.64 1.72 1t3iA1 LEU 45 HB3 -0.01 -0.03 0.04 -0.04 1.64 1.60 1t3iA1 LEU 45 HG -0.08 0.15 -0.09 -0.04 1.64 1.59 1t3iA1 LEU 45 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.80 1t3iA1 LEU 45 HD23 -0.00 -0.02 -0.05 -0.04 0.89 0.77 1t3iA1 GLU 46 H -0.02 0.86 -0.07 -0.55 8.60 8.82 1t3iA1 GLU 46 HA 0.04 0.01 0.47 -0.75 4.29 4.05 1t3iA1 GLU 46 HB2 -0.00 0.10 0.05 -0.04 2.09 2.19 1t3iA1 GLU 46 HB3 0.02 -0.04 0.03 -0.04 1.99 1.96 1t3iA1 GLU 46 HG2 0.00 -0.05 0.02 -0.04 2.34 2.27 1t3iA1 GLU 46 HG3 -0.02 0.23 0.10 -0.04 2.34 2.61 1t3iA1 LYS 47 H 0.01 0.38 -0.34 -0.55 8.42 7.91 1t3iA1 LYS 47 HA 0.05 0.02 0.42 -0.75 4.32 4.06 1t3iA1 LYS 47 HB2 -0.00 0.22 0.22 -0.04 1.87 2.27 1t3iA1 LYS 47 HB3 0.00 0.11 0.16 -0.04 1.79 2.02 1t3iA1 LYS 47 HG2 -0.01 0.05 -0.07 -0.04 1.46 1.38 1t3iA1 LYS 47 HG3 0.01 -0.09 -0.14 -0.04 1.46 1.20 1t3iA1 LYS 47 HD2 0.00 -0.04 0.04 -0.04 1.69 1.65 1t3iA1 LYS 47 HD3 -0.01 0.03 0.02 -0.04 1.68 1.68 1t3iA1 LYS 47 HE2 -0.01 0.04 -0.03 -0.04 2.99 2.95 1t3iA1 LYS 47 HE3 0.02 -0.05 -0.03 -0.04 2.99 2.89 1t3iA1 LEU 48 H 0.04 0.43 -0.19 -0.55 8.37 8.10 1t3iA1 LEU 48 HA 0.03 0.00 0.43 -0.75 4.35 4.06 1t3iA1 LEU 48 HB2 0.05 0.12 0.16 -0.04 1.64 1.92 1t3iA1 LEU 48 HB3 0.09 0.13 0.18 -0.04 1.64 2.00 1t3iA1 LEU 48 HG 0.27 -0.03 -0.08 -0.04 1.64 1.76 1t3iA1 LEU 48 HD13 0.05 -0.02 -0.08 -0.04 0.93 0.84 1t3iA1 LEU 48 HD23 0.09 0.00 -0.02 -0.04 0.89 0.92 1t3iA1 MET 49 H 0.10 0.64 -0.01 -0.55 8.47 8.64 1t3iA1 MET 49 HA 0.18 -0.00 0.40 -0.75 4.52 4.34 1t3iA1 MET 49 HB2 0.08 0.06 0.18 -0.04 2.15 2.43 1t3iA1 MET 49 HB3 0.07 -0.01 -0.03 -0.04 2.03 2.01 1t3iA1 MET 49 HG2 0.07 0.05 0.06 -0.04 2.63 2.77 1t3iA1 MET 49 HG3 0.04 -0.01 0.00 -0.04 2.56 2.55 1t3iA1 MET 49 HE3 0.12 -0.02 -0.08 -0.04 2.10 2.08 1t3iA1 HIS 50 H 0.17 0.74 -0.17 -0.55 8.41 8.61 1t3iA1 HIS 50 HA 0.03 0.01 0.36 -0.75 4.63 4.27 1t3iA1 HIS 50 HB2 0.02 0.06 0.11 -0.04 3.26 3.42 1t3iA1 HIS 50 HB3 0.04 0.07 0.12 -0.04 3.20 3.39 1t3iA1 HIS 50 HD2 0.04 0.00 -0.22 -0.04 6.97 6.74 1t3iA1 HIS 50 HE1 0.01 0.00 -0.03 -0.04 7.75 7.68 1t3iA1 TYR 51 H 0.19 0.54 -0.24 -0.55 8.29 8.23 1t3iA1 TYR 51 HA -0.03 -0.02 0.43 -0.75 4.56 4.19 1t3iA1 TYR 51 HB2 -0.07 0.05 0.12 -0.04 3.06 3.13 1t3iA1 TYR 51 HB3 -0.23 0.17 0.23 -0.04 2.98 3.11 1t3iA1 TYR 51 HD2 -0.62 0.06 -0.05 -0.04 7.15 6.50 1t3iA1 TYR 51 HE2 -0.22 0.03 -0.08 -0.04 6.85 6.54 1t3iA1 TYR 52 H 0.06 0.54 -0.04 -0.55 8.29 8.29 1t3iA1 TYR 52 HA -0.29 -0.04 0.45 -0.75 4.56 3.93 1t3iA1 TYR 52 HB2 0.02 0.11 0.14 -0.04 3.06 3.29 1t3iA1 TYR 52 HB3 -0.03 -0.01 0.03 -0.04 2.98 2.94 1t3iA1 TYR 52 HD2 0.04 0.05 -0.01 -0.04 7.15 7.20 1t3iA1 TYR 52 HE2 0.13 -0.02 -0.02 -0.04 6.85 6.90 1t3iA1 GLU 53 H -0.04 0.47 -0.29 -0.55 8.60 8.19 1t3iA1 GLU 53 HA -0.04 0.11 0.73 -0.75 4.29 4.34 1t3iA1 GLU 53 HB2 -0.08 0.08 0.08 -0.04 2.09 2.13 1t3iA1 GLU 53 HB3 -0.06 -0.06 0.08 -0.04 1.99 1.92 1t3iA1 GLU 53 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.25 1t3iA1 GLU 53 HG3 0.03 0.03 -0.01 -0.04 2.34 2.36 1t3iA1 ASN 54 H -0.25 0.22 -0.14 -0.55 8.53 7.81 1t3iA1 ASN 54 HA -0.14 0.21 1.08 -0.75 4.76 5.15 1t3iA1 ASN 54 HB2 -0.54 0.07 0.06 -0.04 2.88 2.44 1t3iA1 ASN 54 HB3 -0.18 -0.07 0.00 -0.04 2.79 2.50 1t3iA1 ASN 54 HD21 -0.08 -0.04 -0.05 -0.04 7.03 6.81 1t3iA1 ASN 54 HD22 -0.09 -0.03 0.01 -0.04 7.74 7.59 1t3iA1 ASP 55 H -0.30 0.38 0.30 -0.55 8.40 8.23 1t3iA1 ASP 55 HA -0.09 0.23 1.10 -0.75 4.63 5.12 1t3iA1 ASP 55 HB2 -0.01 -0.02 0.01 -0.04 2.71 2.65 1t3iA1 ASP 55 HB3 0.04 -0.04 -0.01 -0.04 2.70 2.65 1t3iA1 ASN 56 H -0.52 0.32 0.08 -0.55 8.53 7.87 1t3iA1 ASN 56 HA -0.68 -0.07 0.31 -0.75 4.76 3.57 1t3iA1 ASN 56 HB2 -0.48 -0.00 0.08 -0.04 2.88 2.44 1t3iA1 ASN 56 HB3 -0.15 0.06 0.10 -0.04 2.79 2.76 1t3iA1 ASN 56 HD21 0.08 -0.06 -0.11 -0.04 7.03 6.91 1t3iA1 ASN 56 HD22 0.01 0.04 -0.08 -0.04 7.74 7.67 1t3iA1 ALA 57 H 0.09 0.32 0.24 -0.55 8.40 8.51 1t3iA1 ALA 57 HA 0.07 0.01 0.44 -0.75 4.34 4.11 1t3iA1 ALA 57 HB3 0.14 0.05 -0.21 -0.04 1.41 1.35 1t3iA1 ASN 58 H 0.07 0.09 0.15 -0.55 8.53 8.28 1t3iA1 ASN 58 HA 0.01 0.07 0.58 -0.75 4.76 4.67 1t3iA1 ASN 58 HB2 0.02 -0.01 0.16 -0.04 2.88 3.01 1t3iA1 ASN 58 HB3 -0.00 0.03 0.03 -0.04 2.79 2.81 1t3iA1 ASN 58 HD21 -0.01 -0.01 0.05 -0.04 7.03 7.02 1t3iA1 ASN 58 HD22 0.01 0.01 0.04 -0.04 7.74 7.76 1t3iA1 VAL 59 H -0.08 0.10 0.12 -0.55 8.24 7.82 1t3iA1 VAL 59 HA -0.04 0.31 0.61 -0.75 4.13 4.26 1t3iA1 VAL 59 HB -0.03 0.05 0.09 -0.04 2.12 2.19 1t3iA1 VAL 59 HG13 -0.10 0.00 -0.21 -0.04 0.97 0.62 1t3iA1 VAL 59 HG23 -0.31 -0.01 0.10 -0.04 0.95 0.68 1t3iA1 GLY 62 HA2 -0.10 -0.09 0.25 -0.51 4.01 3.56 1t3iA1 GLY 62 HA3 -0.24 -0.07 0.21 -0.51 4.01 3.40 1t3iA1 ALA 63 H -0.09 0.03 0.14 -0.55 8.40 7.93 1t3iA1 ALA 63 HA -0.04 0.21 0.66 -0.75 4.34 4.42 1t3iA1 ALA 63 HB3 0.01 -0.01 0.09 -0.04 1.41 1.45 1t3iA1 HIS 64 H -0.16 -0.01 0.03 -0.55 8.41 7.72 1t3iA1 HIS 64 HA -0.00 0.16 0.52 -0.75 4.63 4.57 1t3iA1 HIS 64 HB2 -0.00 -0.03 0.14 -0.04 3.26 3.33 1t3iA1 HIS 64 HB3 -0.00 0.06 0.12 -0.04 3.20 3.34 1t3iA1 HIS 64 HD2 -0.01 0.02 0.08 -0.04 6.97 7.03 1t3iA1 HIS 64 HE1 -0.01 0.09 0.00 -0.04 7.75 7.79 1t3iA1 GLN 65 H 0.11 0.16 0.18 -0.55 8.47 8.38 1t3iA1 GLN 65 HA 0.04 0.13 0.38 -0.75 4.36 4.15 1t3iA1 GLN 65 HB2 0.04 0.04 0.17 -0.04 2.15 2.36 1t3iA1 GLN 65 HB3 0.05 -0.01 0.13 -0.04 2.02 2.15 1t3iA1 GLN 65 HG2 0.03 0.03 0.02 -0.04 2.40 2.43 1t3iA1 GLN 65 HG3 0.03 0.03 -0.14 -0.04 2.39 2.27 1t3iA1 GLN 65 HE21 0.02 0.04 0.02 -0.04 6.97 7.01 1t3iA1 GLN 65 HE22 0.03 -0.02 0.06 -0.04 7.69 7.72 1t3iA1 LEU 66 H 0.22 0.07 -0.12 -0.55 8.37 8.00 1t3iA1 LEU 66 HA 0.06 0.11 0.45 -0.75 4.35 4.21 1t3iA1 LEU 66 HB2 0.18 -0.13 0.06 -0.04 1.64 1.71 1t3iA1 LEU 66 HB3 0.10 0.16 -0.20 -0.04 1.64 1.66 1t3iA1 LEU 66 HG -0.02 0.14 0.01 -0.04 1.64 1.73 1t3iA1 LEU 66 HD13 0.01 -0.03 0.00 -0.04 0.93 0.88 1t3iA1 LEU 66 HD23 -0.04 0.04 -0.05 -0.04 0.89 0.80 1t3iA1 SER 67 H 0.00 0.05 -0.31 -0.55 8.46 7.66 1t3iA1 SER 67 HA -0.03 0.10 0.31 -0.75 4.49 4.12 1t3iA1 SER 67 HB2 -0.68 -0.16 0.07 -0.04 3.95 3.14 1t3iA1 SER 67 HB3 -0.50 0.12 -0.08 -0.04 3.93 3.43 1t3iA1 VAL 68 H -0.05 0.36 -0.28 -0.55 8.24 7.72 1t3iA1 VAL 68 HA -0.01 0.09 0.36 -0.75 4.13 3.82 1t3iA1 VAL 68 HB 0.01 0.07 0.13 -0.04 2.12 2.29 1t3iA1 VAL 68 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.80 1t3iA1 VAL 68 HG23 -0.02 0.06 -0.10 -0.04 0.95 0.85 1t3iA1 ARG 69 H 0.03 0.61 -0.06 -0.55 8.46 8.50 1t3iA1 ARG 69 HA 0.05 -0.02 0.42 -0.75 4.34 4.05 1t3iA1 ARG 69 HB2 0.05 0.13 0.20 -0.04 1.90 2.23 1t3iA1 ARG 69 HB3 0.07 -0.04 -0.02 -0.04 1.80 1.76 1t3iA1 ARG 69 HG2 0.05 -0.04 0.01 -0.04 1.67 1.66 1t3iA1 ARG 69 HG3 0.04 -0.04 0.02 -0.04 1.67 1.65 1t3iA1 ARG 69 HD2 0.04 -0.04 -0.03 -0.04 3.22 3.14 1t3iA1 ARG 69 HD3 0.04 0.03 -0.10 -0.04 3.22 3.14 1t3iA1 ALA 70 H 0.07 0.76 -0.10 -0.55 8.40 8.58 1t3iA1 ALA 70 HA 0.22 -0.06 0.41 -0.75 4.34 4.15 1t3iA1 ALA 70 HB3 0.16 0.08 0.03 -0.04 1.41 1.64 1t3iA1 THR 71 H 0.05 0.72 -0.23 -0.55 8.28 8.27 1t3iA1 THR 71 HA 0.11 -0.07 0.42 -0.75 4.39 4.11 1t3iA1 THR 71 HB 0.03 0.08 0.13 -0.04 4.32 4.52 1t3iA1 THR 71 HG23 0.06 -0.03 -0.05 -0.04 1.22 1.17 1t3iA1 ASP 72 H 0.06 0.71 -0.06 -0.55 8.40 8.56 1t3iA1 ASP 72 HA 0.05 0.01 0.42 -0.75 4.63 4.35 1t3iA1 ASP 72 HB2 0.05 0.07 0.14 -0.04 2.71 2.93 1t3iA1 ASP 72 HB3 0.04 -0.06 -0.01 -0.04 2.70 2.62 1t3iA1 ALA 73 H 0.08 0.53 -0.18 -0.55 8.40 8.29 1t3iA1 ALA 73 HA 0.04 0.00 0.38 -0.75 4.34 4.01 1t3iA1 ALA 73 HB3 0.08 0.02 0.09 -0.04 1.41 1.56 1t3iA1 TYR 74 H 0.17 0.61 -0.14 -0.55 8.29 8.38 1t3iA1 TYR 74 HA -0.06 -0.04 0.42 -0.75 4.56 4.13 1t3iA1 TYR 74 HB2 -0.06 -0.01 0.12 -0.04 3.06 3.07 1t3iA1 TYR 74 HB3 0.01 0.13 0.19 -0.04 2.98 3.27 1t3iA1 TYR 74 HD2 -0.04 0.06 -0.01 -0.04 7.15 7.12 1t3iA1 TYR 74 HE2 0.00 -0.00 -0.08 -0.04 6.85 6.73 1t3iA1 GLU 75 H 0.14 0.77 -0.02 -0.55 8.60 8.95 1t3iA1 GLU 75 HA -0.06 -0.02 0.46 -0.75 4.29 3.92 1t3iA1 GLU 75 HB2 0.07 0.14 0.15 -0.04 2.09 2.41 1t3iA1 GLU 75 HB3 0.06 -0.08 0.07 -0.04 1.99 1.99 1t3iA1 GLU 75 HG2 0.18 -0.07 0.07 -0.04 2.34 2.48 1t3iA1 GLU 75 HG3 0.23 0.08 0.12 -0.04 2.34 2.73 1t3iA1 ALA 76 H -0.01 0.45 -0.42 -0.55 8.40 7.88 1t3iA1 ALA 76 HA -0.01 0.00 0.44 -0.75 4.34 4.02 1t3iA1 ALA 76 HB3 -0.01 0.05 0.09 -0.04 1.41 1.51 1t3iA1 VAL 77 H -0.10 0.45 -0.32 -0.55 8.24 7.72 1t3iA1 VAL 77 HA -0.05 0.02 0.40 -0.75 4.13 3.74 1t3iA1 VAL 77 HB -0.19 0.12 0.08 -0.04 2.12 2.09 1t3iA1 VAL 77 HG13 -0.09 -0.03 -0.12 -0.04 0.97 0.70 1t3iA1 VAL 77 HG23 -0.13 0.03 -0.05 -0.04 0.95 0.76 1t3iA1 ARG 78 H -0.02 0.34 -0.14 -0.55 8.46 8.08 1t3iA1 ARG 78 HA 0.01 0.00 0.31 -0.75 4.34 3.91 1t3iA1 ARG 78 HB2 -0.04 0.08 0.14 -0.04 1.90 2.04 1t3iA1 ARG 78 HB3 -0.05 0.02 0.05 -0.04 1.80 1.78 1t3iA1 ARG 78 HG2 -0.13 -0.07 0.12 -0.04 1.67 1.55 1t3iA1 ARG 78 HG3 -0.33 -0.06 0.06 -0.04 1.67 1.30 1t3iA1 ARG 78 HD2 -0.10 -0.09 -0.04 -0.04 3.22 2.94 1t3iA1 ARG 78 HD3 -0.19 0.25 0.12 -0.04 3.22 3.35 1t3iA1 ASN 79 H -0.02 0.32 -0.23 -0.55 8.53 8.06 1t3iA1 ASN 79 HA -0.02 0.01 0.52 -0.75 4.76 4.51 1t3iA1 ASN 79 HB2 -0.01 0.02 0.09 -0.04 2.88 2.94 1t3iA1 ASN 79 HB3 -0.01 0.13 0.03 -0.04 2.79 2.89 1t3iA1 ASN 79 HD21 -0.01 0.05 0.00 -0.04 7.03 7.04 1t3iA1 ASN 79 HD22 -0.01 -0.06 0.05 -0.04 7.74 7.67 1t3iA1 LYS 80 H -0.02 0.37 -0.22 -0.55 8.42 8.00 1t3iA1 LYS 80 HA -0.00 0.04 0.45 -0.75 4.32 4.06 1t3iA1 LYS 80 HB2 -0.04 0.16 0.21 -0.04 1.87 2.15 1t3iA1 LYS 80 HB3 -0.04 -0.04 0.03 -0.04 1.79 1.70 1t3iA1 LYS 80 HG2 -0.02 -0.04 0.03 -0.04 1.46 1.39 1t3iA1 LYS 80 HG3 -0.02 0.21 0.09 -0.04 1.46 1.70 1t3iA1 LYS 80 HD2 -0.04 -0.08 0.02 -0.04 1.69 1.56 1t3iA1 LYS 80 HD3 -0.03 0.09 0.04 -0.04 1.68 1.73 1t3iA1 LYS 80 HE2 -0.02 0.04 -0.15 -0.04 2.99 2.82 1t3iA1 LYS 80 HE3 -0.02 -0.02 -0.10 -0.04 2.99 2.80 1t3iA1 VAL 81 H -0.05 0.49 -0.16 -0.55 8.24 7.98 1t3iA1 VAL 81 HA -0.09 0.05 0.39 -0.75 4.13 3.73 1t3iA1 VAL 81 HB -0.16 0.13 0.06 -0.04 2.12 2.11 1t3iA1 VAL 81 HG13 -0.78 -0.03 -0.21 -0.04 0.97 -0.08 1t3iA1 VAL 81 HG23 -0.09 0.04 -0.10 -0.04 0.95 0.75 1t3iA1 ALA 82 H -0.05 0.56 -0.08 -0.55 8.40 8.28 1t3iA1 ALA 82 HA -0.04 -0.04 0.30 -0.75 4.34 3.81 1t3iA1 ALA 82 HB3 -0.02 0.03 -0.05 -0.04 1.41 1.33 1t3iA1 LYS 83 H 0.00 0.63 -0.22 -0.55 8.42 8.28 1t3iA1 LYS 83 HA -0.01 0.03 0.43 -0.75 4.32 4.02 1t3iA1 PHE 84 H 0.14 0.38 -0.33 -0.55 8.34 7.98 1t3iA1 PHE 84 HA -0.02 0.01 0.44 -0.75 4.62 4.30 1t3iA1 PHE 84 HB2 -0.02 0.13 0.16 -0.04 3.15 3.37 1t3iA1 PHE 84 HB3 -0.05 0.08 0.14 -0.04 3.06 3.19 1t3iA1 PHE 84 HD2 0.05 -0.02 -0.03 -0.04 7.28 7.24 1t3iA1 PHE 84 HE2 0.10 -0.04 -0.04 -0.04 7.38 7.36 1t3iA1 PHE 84 HZ 0.11 0.13 0.01 -0.04 7.32 7.52 1t3iA1 ILE 85 H 0.02 0.37 -0.28 -0.55 8.25 7.81 1t3iA1 ILE 85 HA -0.17 0.31 0.87 -0.75 4.18 4.43 1t3iA1 ILE 85 HB -0.08 -0.17 0.02 -0.04 1.89 1.62 1t3iA1 ILE 85 HG12 -0.04 0.28 0.00 -0.04 1.49 1.69 1t3iA1 ILE 85 HG13 -0.17 -0.08 -0.31 -0.04 1.21 0.61 1t3iA1 ILE 85 HG23 0.23 0.01 -0.15 -0.04 0.93 0.98 1t3iA1 ILE 85 HD13 -0.01 -0.03 -0.13 -0.04 0.88 0.67 1t3iA1 ASN 86 H -0.07 0.32 -0.38 -0.55 8.53 7.85 1t3iA1 ASN 86 HA -0.06 0.11 0.34 -0.75 4.76 4.40 1t3iA1 ASN 86 HB2 -0.09 0.12 -0.03 -0.04 2.88 2.83 1t3iA1 ASN 86 HB3 -0.11 -0.20 0.19 -0.04 2.79 2.64 1t3iA1 ASN 86 HD21 -0.05 0.04 0.02 -0.04 7.03 6.99 1t3iA1 ASN 86 HD22 -0.07 -0.17 0.05 -0.04 7.74 7.51 1t3iA1 ALA 87 H -0.08 0.61 -0.05 -0.55 8.40 8.33 1t3iA1 ALA 87 HA -0.14 -0.00 0.42 -0.75 4.34 3.86 1t3iA1 ALA 87 HB3 0.03 -0.03 -0.03 -0.04 1.41 1.34 1t3iA1 ARG 88 H 0.07 0.08 0.13 -0.55 8.46 8.19 1t3iA1 ARG 88 HA 0.00 0.15 0.40 -0.75 4.34 4.14 1t3iA1 ARG 88 HB2 0.04 -0.09 0.13 -0.04 1.90 1.94 1t3iA1 ARG 88 HB3 0.01 0.03 0.04 -0.04 1.80 1.84 1t3iA1 ARG 88 HG2 -0.00 0.06 0.04 -0.04 1.67 1.73 1t3iA1 ARG 88 HG3 0.02 -0.03 0.09 -0.04 1.67 1.71 1t3iA1 ARG 88 HD2 0.01 -0.06 0.04 -0.04 3.22 3.18 1t3iA1 ARG 88 HD3 -0.00 0.01 0.03 -0.04 3.22 3.22 1t3iA1 SER 89 H 0.06 0.09 -0.11 -0.55 8.46 7.96 1t3iA1 SER 89 HA 0.01 0.31 0.70 -0.75 4.49 4.75 1t3iA1 SER 89 HB2 0.01 0.16 -0.13 -0.04 3.95 3.95 1t3iA1 SER 89 HB3 0.02 -0.07 -0.02 -0.04 3.93 3.82 1t3iA1 PRO 90 HA -0.03 0.10 0.42 -0.51 4.44 4.42 1t3iA1 PRO 90 HB2 -0.04 0.06 -0.06 -0.04 2.28 2.19 1t3iA1 PRO 90 HB3 -0.03 0.01 -0.11 -0.04 2.02 1.86 1t3iA1 PRO 90 HG2 -0.01 0.05 0.02 -0.04 2.03 2.05 1t3iA1 PRO 90 HG3 -0.01 0.09 0.04 -0.04 2.03 2.11 1t3iA1 PRO 90 HD2 -0.00 0.13 0.22 -0.04 3.68 4.00 1t3iA1 PRO 90 HD3 -0.01 0.19 0.10 -0.04 3.65 3.90 1t3iA1 ARG 91 H -0.01 0.07 -0.46 -0.55 8.46 7.51 1t3iA1 ARG 91 HA -0.07 0.15 0.32 -0.75 4.34 3.99 1t3iA1 ARG 91 HB2 -0.00 -0.06 -0.07 -0.04 1.90 1.73 1t3iA1 ARG 91 HB3 -0.01 0.02 -0.05 -0.04 1.80 1.72 1t3iA1 ARG 91 HG2 -0.03 0.17 -0.05 -0.04 1.67 1.72 1t3iA1 ARG 91 HG3 -0.02 -0.09 -0.02 -0.04 1.67 1.51 1t3iA1 ARG 91 HD2 0.01 0.03 -0.00 -0.04 3.22 3.21 1t3iA1 ARG 91 HD3 0.00 -0.05 -0.02 -0.04 3.22 3.12 1t3iA1 GLU 92 H 0.01 0.42 -0.54 -0.55 8.60 7.94 1t3iA1 GLU 92 HA -0.03 0.19 0.66 -0.75 4.29 4.36 1t3iA1 GLU 92 HB2 0.17 0.05 0.09 -0.04 2.09 2.36 1t3iA1 GLU 92 HB3 -0.08 0.09 0.20 -0.04 1.99 2.15 1t3iA1 GLU 92 HG2 -0.02 0.02 0.06 -0.04 2.34 2.35 1t3iA1 GLU 92 HG3 0.03 -0.06 -0.00 -0.04 2.34 2.26 1t3iA1 ILE 93 H -0.04 0.44 -0.34 -0.55 8.25 7.76 1t3iA1 ILE 93 HA 0.06 0.25 1.01 -0.75 4.18 4.74 1t3iA1 ILE 93 HB -0.18 0.11 0.17 -0.04 1.89 1.95 1t3iA1 ILE 93 HG12 -0.00 -0.06 -0.07 -0.04 1.49 1.31 1t3iA1 ILE 93 HG13 -0.10 -0.00 -0.05 -0.04 1.21 1.02 1t3iA1 ILE 93 HG23 -0.23 -0.03 -0.20 -0.04 0.93 0.42 1t3iA1 ILE 93 HD13 0.04 0.01 -0.20 -0.04 0.88 0.69 1t3iA1 VAL 94 H 0.05 0.65 0.32 -0.55 8.24 8.71 1t3iA1 VAL 94 HA -0.11 0.18 0.91 -0.75 4.13 4.36 1t3iA1 VAL 94 HB 0.01 -0.12 0.10 -0.04 2.12 2.07 1t3iA1 VAL 94 HG13 0.09 0.03 -0.18 -0.04 0.97 0.87 1t3iA1 VAL 94 HG23 0.01 0.03 -0.22 -0.04 0.95 0.73 1t3iA1 TYR 95 H -0.10 0.18 0.10 -0.55 8.29 7.93 1t3iA1 TYR 95 HA 0.16 0.15 0.75 -0.75 4.56 4.87 1t3iA1 TYR 95 HB2 0.14 0.00 0.09 -0.04 3.06 3.25 1t3iA1 TYR 95 HB3 0.12 0.03 0.09 -0.04 2.98 3.18 1t3iA1 TYR 95 HD2 0.15 0.04 -0.03 -0.04 7.15 7.26 1t3iA1 TYR 95 HE2 -0.20 0.01 -0.09 -0.04 6.85 6.54 1t3iA1 THR 96 H 0.25 0.62 0.24 -0.55 8.28 8.84 1t3iA1 THR 96 HA 0.11 0.26 0.70 -0.75 4.39 4.70 1t3iA1 THR 96 HB 0.05 -0.22 0.06 -0.04 4.32 4.17 1t3iA1 THR 96 HG23 0.05 0.05 -0.33 -0.04 1.22 0.95 1t3iA1 ARG 97 H 0.08 0.13 0.12 -0.55 8.46 8.24 1t3iA1 ARG 97 HA 0.09 0.38 0.39 -0.75 4.34 4.44 1t3iA1 ARG 97 HB2 0.08 0.10 0.10 -0.04 1.90 2.14 1t3iA1 ARG 97 HB3 0.07 -0.12 0.06 -0.04 1.80 1.77 1t3iA1 ARG 97 HG2 0.06 -0.10 0.02 -0.04 1.67 1.60 1t3iA1 ARG 97 HG3 0.07 0.10 0.04 -0.04 1.67 1.84 1t3iA1 ARG 97 HD2 0.05 -0.10 -0.11 -0.04 3.22 3.02 1t3iA1 ARG 97 HD3 0.05 0.06 -0.02 -0.04 3.22 3.27 1t3iA1 ASN 98 H 0.06 0.14 0.03 -0.55 8.53 8.22 1t3iA1 ASN 98 HA 0.08 0.21 0.37 -0.75 4.76 4.67 1t3iA1 ASN 98 HB2 0.09 -0.12 0.15 -0.04 2.88 2.96 1t3iA1 ASN 98 HB3 0.10 0.21 -0.04 -0.04 2.79 3.02 1t3iA1 ASN 98 HD21 0.06 0.09 -0.06 -0.04 7.03 7.07 1t3iA1 ASN 98 HD22 0.05 0.10 -0.08 -0.04 7.74 7.78 1t3iA1 ALA 99 H 0.01 0.20 0.09 -0.55 8.40 8.15 1t3iA1 ALA 99 HA -0.06 0.19 0.38 -0.75 4.34 4.10 1t3iA1 ALA 99 HB3 -0.08 0.01 -0.16 -0.04 1.41 1.14 1t3iA1 THR 100 H 0.01 0.08 -0.19 -0.55 8.28 7.63 1t3iA1 THR 100 HA -0.01 0.12 0.36 -0.75 4.39 4.11 1t3iA1 THR 100 HB 0.05 -0.03 0.02 -0.04 4.32 4.32 1t3iA1 THR 100 HG23 0.05 0.04 -0.09 -0.04 1.22 1.17 1t3iA1 GLU 101 H 0.03 0.03 -0.29 -0.55 8.60 7.82 1t3iA1 GLU 101 HA 0.05 0.13 0.40 -0.75 4.29 4.11 1t3iA1 GLU 101 HB2 0.06 0.03 0.10 -0.04 2.09 2.24 1t3iA1 GLU 101 HB3 0.04 -0.12 0.14 -0.04 1.99 2.01 1t3iA1 GLU 101 HG2 -0.01 0.09 -0.29 -0.04 2.34 2.09 1t3iA1 GLU 101 HG3 0.00 0.06 0.03 -0.04 2.34 2.40 1t3iA1 ALA 102 H -0.01 0.24 -0.31 -0.55 8.40 7.77 1t3iA1 ALA 102 HA -0.04 0.11 0.35 -0.75 4.34 4.01 1t3iA1 ALA 102 HB3 -0.02 0.02 -0.00 -0.04 1.41 1.36 1t3iA1 ILE 103 H -0.05 0.45 -0.15 -0.55 8.25 7.96 1t3iA1 ILE 103 HA -0.09 0.04 0.44 -0.75 4.18 3.81 1t3iA1 ILE 103 HB -0.08 0.10 0.15 -0.04 1.89 2.02 1t3iA1 ILE 103 HG12 0.05 -0.02 -0.07 -0.04 1.49 1.41 1t3iA1 ILE 103 HG13 -0.02 0.09 -0.01 -0.04 1.21 1.24 1t3iA1 ILE 103 HG23 -0.15 0.01 -0.07 -0.04 0.93 0.68 1t3iA1 ILE 103 HD13 0.06 -0.05 -0.21 -0.04 0.88 0.63 1t3iA1 ASN 104 H -0.09 0.47 -0.12 -0.55 8.53 8.25 1t3iA1 ASN 104 HA -0.25 -0.00 0.41 -0.75 4.76 4.17 1t3iA1 ASN 104 HB2 0.05 0.05 0.18 -0.04 2.88 3.12 1t3iA1 ASN 104 HB3 0.20 0.03 -0.02 -0.04 2.79 2.96 1t3iA1 ASN 104 HD21 -0.01 -0.09 -0.02 -0.04 7.03 6.88 1t3iA1 ASN 104 HD22 -0.00 0.38 -0.00 -0.04 7.74 8.08 1t3iA1 LEU 105 H -0.11 0.48 -0.26 -0.55 8.37 7.94 1t3iA1 LEU 105 HA -0.57 0.04 0.42 -0.75 4.35 3.49 1t3iA1 LEU 105 HB2 -0.04 0.01 0.11 -0.04 1.64 1.67 1t3iA1 LEU 105 HB3 -0.16 0.11 0.13 -0.04 1.64 1.67 1t3iA1 LEU 105 HG 0.05 -0.03 0.04 -0.04 1.64 1.66 1t3iA1 LEU 105 HD13 -0.05 -0.01 -0.00 -0.04 0.93 0.83 1t3iA1 LEU 105 HD23 -0.42 0.00 -0.29 -0.04 0.89 0.14 1t3iA1 VAL 106 H -0.27 0.38 -0.18 -0.55 8.24 7.62 1t3iA1 VAL 106 HA -0.32 0.07 0.38 -0.75 4.13 3.51 1t3iA1 VAL 106 HB -0.31 0.07 0.11 -0.04 2.12 1.94 1t3iA1 VAL 106 HG13 -1.19 -0.01 -0.14 -0.04 0.97 -0.41 1t3iA1 VAL 106 HG23 -0.63 0.05 0.02 -0.04 0.95 0.35 1t3iA1 ALA 107 H -0.38 0.54 -0.16 -0.55 8.40 7.85 1t3iA1 ALA 107 HA -0.07 -0.03 0.35 -0.75 4.34 3.84 1t3iA1 ALA 107 HB3 -0.93 0.01 0.00 -0.04 1.41 0.45 1t3iA1 TYR 108 H -0.27 0.65 -0.12 -0.55 8.29 8.01 1t3iA1 TYR 108 HA -0.14 0.03 0.49 -0.75 4.56 4.18 1t3iA1 TYR 108 HB2 -1.04 0.10 0.15 -0.04 3.06 2.23 1t3iA1 TYR 108 HB3 -0.47 0.05 -0.06 -0.04 2.98 2.46 1t3iA1 TYR 108 HD2 -0.07 0.10 0.01 -0.04 7.15 7.14 1t3iA1 TYR 108 HE2 0.05 -0.04 -0.03 -0.04 6.85 6.78 1t3iA1 SER 109 H -0.21 0.56 -0.02 -0.55 8.46 8.24 1t3iA1 SER 109 HA 0.10 0.15 0.50 -0.75 4.49 4.47 1t3iA1 SER 109 HB2 0.11 -0.08 -0.00 -0.04 3.95 3.94 1t3iA1 SER 109 HB3 0.00 -0.04 0.11 -0.04 3.93 3.96 1t3iA1 TRP 110 H 0.15 0.31 0.05 -0.55 7.97 7.93 1t3iA1 TRP 110 HA 0.09 0.19 0.66 -0.75 4.62 4.80 1t3iA1 TRP 110 HB2 0.07 -0.05 0.05 -0.04 3.23 3.26 1t3iA1 TRP 110 HB3 -0.17 0.02 0.12 -0.04 3.23 3.16 1t3iA1 TRP 110 HD1 0.32 0.05 -0.05 -0.04 7.22 7.50 1t3iA1 TRP 110 HE1 0.22 0.01 -0.04 -0.04 10.20 10.35 1t3iA1 TRP 110 HE3 0.01 -0.02 -0.29 -0.04 7.59 7.26 1t3iA1 TRP 110 HZ2 0.16 0.06 -0.01 -0.04 7.44 7.62 1t3iA1 TRP 110 HZ3 0.01 -0.07 -0.18 -0.04 7.13 6.85 1t3iA1 TRP 110 HH2 0.10 0.16 -0.11 -0.04 7.19 7.30 1t3iA1 GLY 111 H 0.31 0.47 0.11 -0.55 8.43 8.78 1t3iA1 GLY 111 HA2 0.21 -0.04 0.29 -0.51 4.01 3.96 1t3iA1 GLY 111 HA3 0.29 0.02 0.37 -0.51 4.01 4.18 1t3iA1 MET 112 H -0.04 0.48 -0.04 -0.55 8.47 8.33 1t3iA1 MET 112 HA -0.04 -0.00 0.38 -0.75 4.52 4.10 1t3iA1 MET 112 HB2 0.02 0.34 0.09 -0.04 2.15 2.56 1t3iA1 MET 112 HB3 0.01 -0.04 0.06 -0.04 2.03 2.02 1t3iA1 MET 112 HG2 -0.19 0.08 0.09 -0.04 2.63 2.57 1t3iA1 MET 112 HG3 -0.01 -0.06 0.05 -0.04 2.56 2.51 1t3iA1 MET 112 HE3 -0.31 -0.00 -0.21 -0.04 2.10 1.53 1t3iA1 ASN 113 H -0.12 0.20 -0.70 -0.55 8.53 7.36 1t3iA1 ASN 113 HA -0.08 0.16 0.92 -0.75 4.76 5.01 1t3iA1 ASN 113 HB2 -0.09 0.19 0.09 -0.04 2.88 3.04 1t3iA1 ASN 113 HB3 -0.06 -0.09 0.14 -0.04 2.79 2.75 1t3iA1 ASN 113 HD21 0.09 -0.11 0.05 -0.04 7.03 7.02 1t3iA1 ASN 113 HD22 0.06 0.64 0.21 -0.04 7.74 8.60 1t3iA1 ASN 114 H -0.42 0.33 -0.01 -0.55 8.53 7.88 1t3iA1 ASN 114 HA -0.32 0.20 1.02 -0.75 4.76 4.91 1t3iA1 ASN 114 HB2 -2.02 0.02 -0.02 -0.04 2.88 0.81 1t3iA1 ASN 114 HB3 -0.84 -0.07 0.10 -0.04 2.79 1.93 1t3iA1 ASN 114 HD21 -0.36 -0.02 -0.07 -0.04 7.03 6.54 1t3iA1 ASN 114 HD22 -0.88 0.41 0.05 -0.04 7.74 7.28 1t3iA1 LEU 115 H -0.22 0.38 0.04 -0.55 8.37 8.03 1t3iA1 LEU 115 HA -0.10 0.12 0.96 -0.75 4.35 4.57 1t3iA1 LEU 115 HB2 -0.03 0.08 0.04 -0.04 1.64 1.68 1t3iA1 LEU 115 HB3 -0.01 -0.05 -0.08 -0.04 1.64 1.47 1t3iA1 LEU 115 HG -0.18 0.03 -0.11 -0.04 1.64 1.34 1t3iA1 LEU 115 HD13 0.18 -0.04 -0.15 -0.04 0.93 0.87 1t3iA1 LEU 115 HD23 0.08 0.04 -0.19 -0.04 0.89 0.78 1t3iA1 LYS 116 H -0.04 0.13 0.12 -0.55 8.42 8.08 1t3iA1 LYS 116 HA -0.03 0.26 0.88 -0.75 4.32 4.68 1t3iA1 ALA 117 H -0.01 0.10 0.18 -0.55 8.40 8.12 1t3iA1 ALA 117 HA 0.00 0.02 0.26 -0.75 4.34 3.87 1t3iA1 ALA 117 HB3 -0.00 -0.00 0.14 -0.04 1.41 1.50 1t3iA1 GLY 118 H 0.00 0.50 0.09 -0.55 8.43 8.47 1t3iA1 GLY 118 HA2 0.00 -0.04 0.37 -0.51 4.01 3.82 1t3iA1 GLY 118 HA3 -0.00 0.10 0.64 -0.51 4.01 4.24 1t3iA1 ASP 119 H -0.00 0.53 -0.41 -0.55 8.40 7.98 1t3iA1 ASP 119 HA 0.00 0.11 0.50 -0.75 4.63 4.48 1t3iA1 ASP 119 HB2 0.00 0.08 0.13 -0.04 2.71 2.88 1t3iA1 ASP 119 HB3 0.02 -0.02 0.05 -0.04 2.70 2.70 1t3iA1 GLU 120 H 0.00 0.66 0.31 -0.55 8.60 9.02 1t3iA1 GLU 120 HA -0.02 0.30 1.14 -0.75 4.29 4.96 1t3iA1 GLU 120 HB2 -0.03 -0.10 -0.16 -0.04 2.09 1.76 1t3iA1 GLU 120 HB3 -0.04 -0.01 -0.08 -0.04 1.99 1.82 1t3iA1 GLU 120 HG2 -0.02 0.03 -0.12 -0.04 2.34 2.18 1t3iA1 GLU 120 HG3 -0.01 0.17 -0.13 -0.04 2.34 2.33 1t3iA1 ILE 121 H -0.06 0.77 0.37 -0.55 8.25 8.77 1t3iA1 ILE 121 HA -0.09 0.23 1.04 -0.75 4.18 4.61 1t3iA1 ILE 121 HB -0.11 -0.05 0.02 -0.04 1.89 1.72 1t3iA1 ILE 121 HG12 -0.06 0.02 -0.14 -0.04 1.49 1.28 1t3iA1 ILE 121 HG13 -0.01 0.03 -0.32 -0.04 1.21 0.87 1t3iA1 ILE 121 HG23 -0.38 -0.03 -0.26 -0.04 0.93 0.22 1t3iA1 ILE 121 HD13 0.07 -0.01 -0.17 -0.04 0.88 0.73 1t3iA1 ILE 122 H -0.09 0.75 0.43 -0.55 8.25 8.79 1t3iA1 ILE 122 HA -0.14 0.20 1.07 -0.75 4.18 4.56 1t3iA1 ILE 122 HB 0.10 -0.05 0.20 -0.04 1.89 2.10 1t3iA1 ILE 122 HG12 -0.06 0.02 -0.14 -0.04 1.49 1.27 1t3iA1 ILE 122 HG13 -0.04 0.00 -0.15 -0.04 1.21 0.99 1t3iA1 ILE 122 HG23 0.18 -0.01 -0.13 -0.04 0.93 0.93 1t3iA1 ILE 122 HD13 -0.08 0.03 -0.21 -0.04 0.88 0.57 1t3iA1 THR 123 H -0.23 0.70 0.41 -0.55 8.28 8.62 1t3iA1 THR 123 HA -0.03 0.35 0.90 -0.75 4.39 4.85 1t3iA1 THR 123 HB -0.17 -0.00 -0.04 -0.04 4.32 4.07 1t3iA1 THR 123 HG23 -0.18 0.02 -0.04 -0.04 1.22 0.98 1t3iA1 THR 124 H 0.16 0.17 0.28 -0.55 8.28 8.35 1t3iA1 THR 124 HA 0.18 0.13 1.21 -0.75 4.39 5.16 1t3iA1 THR 124 HB 0.14 0.10 0.15 -0.04 4.32 4.66 1t3iA1 THR 124 HG23 0.26 0.05 -0.11 -0.04 1.22 1.37 1t3iA1 VAL 125 H 0.16 0.59 0.18 -0.55 8.24 8.62 1t3iA1 VAL 125 HA 0.10 0.13 0.39 -0.75 4.13 4.01 1t3iA1 VAL 125 HB 0.04 0.03 0.03 -0.04 2.12 2.18 1t3iA1 VAL 125 HG13 0.04 0.04 -0.13 -0.04 0.97 0.89 1t3iA1 VAL 125 HG23 0.12 0.04 -0.05 -0.04 0.95 1.03 1t3iA1 MET 126 H 0.14 0.00 -0.36 -0.55 8.47 7.70 1t3iA1 MET 126 HA 0.09 0.23 0.69 -0.75 4.52 4.77 1t3iA1 MET 126 HB2 0.07 -0.07 0.08 -0.04 2.15 2.20 1t3iA1 MET 126 HB3 0.08 0.06 -0.05 -0.04 2.03 2.08 1t3iA1 MET 126 HG2 0.14 -0.04 -0.09 -0.04 2.63 2.60 1t3iA1 MET 126 HG3 0.11 -0.06 -0.31 -0.04 2.56 2.26 1t3iA1 MET 126 HE3 0.17 -0.00 -0.16 -0.04 2.10 2.06 1t3iA1 GLU 127 H 0.17 0.27 -0.32 -0.55 8.60 8.18 1t3iA1 GLU 127 HA 0.15 -0.11 0.30 -0.75 4.29 3.88 1t3iA1 GLU 127 HB2 0.22 0.08 -0.04 -0.04 2.09 2.31 1t3iA1 GLU 127 HB3 0.21 0.05 -0.09 -0.04 1.99 2.13 1t3iA1 GLU 127 HG2 0.19 0.02 0.18 -0.04 2.34 2.69 1t3iA1 GLU 127 HG3 0.19 0.19 0.13 -0.04 2.34 2.80 1t3iA1 HIS 128 H 0.23 -0.02 0.17 -0.55 8.41 8.25 1t3iA1 HIS 128 HA -0.00 0.37 0.62 -0.75 4.63 4.86 1t3iA1 HIS 128 HB2 0.05 0.05 0.16 -0.04 3.26 3.48 1t3iA1 HIS 128 HB3 0.07 -0.13 0.12 -0.04 3.20 3.21 1t3iA1 HIS 128 HD2 0.03 0.11 0.05 -0.04 6.97 7.11 1t3iA1 HIS 128 HE1 0.06 0.03 0.03 -0.04 7.75 7.83 1t3iA1 HIS 129 H -0.51 0.59 0.36 -0.55 8.41 8.30 1t3iA1 HIS 129 HA 0.04 0.08 0.36 -0.75 4.63 4.36 1t3iA1 HIS 129 HB2 -0.08 -0.03 0.16 -0.04 3.26 3.27 1t3iA1 HIS 129 HB3 -0.00 0.01 0.07 -0.04 3.20 3.23 1t3iA1 HIS 129 HD2 -0.07 0.09 -0.06 -0.04 6.97 6.89 1t3iA1 HIS 129 HE1 -0.49 0.03 -0.01 -0.04 7.75 7.24 1t3iA1 SER 130 H 0.89 0.09 -0.26 -0.55 8.46 8.63 1t3iA1 SER 130 HA 0.13 0.13 0.43 -0.75 4.49 4.42 1t3iA1 SER 130 HB2 0.06 -0.02 -0.02 -0.04 3.95 3.94 1t3iA1 SER 130 HB3 0.05 -0.00 0.04 -0.04 3.93 3.97 1t3iA1 ASN 131 H 0.25 0.46 -0.42 -0.55 8.53 8.27 1t3iA1 ASN 131 HA 0.21 0.23 0.84 -0.75 4.76 5.29 1t3iA1 ASN 131 HB2 0.16 -0.11 -0.07 -0.04 2.88 2.82 1t3iA1 ASN 131 HB3 0.22 -0.03 0.04 -0.04 2.79 2.98 1t3iA1 ASN 131 HD21 0.11 0.03 -0.35 -0.04 7.03 6.78 1t3iA1 ASN 131 HD22 0.14 -0.13 -0.19 -0.04 7.74 7.52 1t3iA1 LEU 132 H 0.16 0.28 -0.37 -0.55 8.37 7.89 1t3iA1 LEU 132 HA 0.40 0.21 0.76 -0.75 4.35 4.96 1t3iA1 LEU 132 HB2 0.25 0.04 -0.19 -0.04 1.64 1.70 1t3iA1 LEU 132 HB3 0.19 -0.04 0.07 -0.04 1.64 1.81 1t3iA1 LEU 132 HG 0.15 -0.01 -0.25 -0.04 1.64 1.49 1t3iA1 LEU 132 HD13 0.38 0.00 -0.03 -0.04 0.93 1.23 1t3iA1 LEU 132 HD23 0.14 0.00 -0.09 -0.04 0.89 0.89 1t3iA1 VAL 133 H 0.08 0.55 0.24 -0.55 8.24 8.55 1t3iA1 VAL 133 HA 0.02 0.05 0.32 -0.75 4.13 3.77 1t3iA1 VAL 133 HB -0.00 0.04 0.11 -0.04 2.12 2.23 1t3iA1 VAL 133 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.81 1t3iA1 VAL 133 HG23 -0.02 0.01 0.08 -0.04 0.95 0.98 1t3iA1 PRO 134 HA -0.31 0.09 0.37 -0.51 4.44 4.08 1t3iA1 PRO 134 HB2 -1.29 0.04 -0.13 -0.04 2.28 0.86 1t3iA1 PRO 134 HB3 -0.64 0.05 -0.04 -0.04 2.02 1.35 1t3iA1 PRO 134 HG2 -0.28 0.22 0.04 -0.04 2.03 1.97 1t3iA1 PRO 134 HG3 -0.19 -0.00 0.02 -0.04 2.03 1.82 1t3iA1 PRO 134 HD2 -0.20 -0.02 -0.35 -0.04 3.68 3.07 1t3iA1 PRO 134 HD3 -0.07 0.07 0.10 -0.04 3.65 3.71 1t3iA1 TRP 135 H -0.37 0.22 -0.53 -0.55 7.97 6.75 1t3iA1 TRP 135 HA -0.04 0.08 0.42 -0.75 4.62 4.32 1t3iA1 TRP 135 HB2 0.01 0.14 -0.03 -0.04 3.23 3.31 1t3iA1 TRP 135 HB3 -0.01 0.02 -0.07 -0.04 3.23 3.13 1t3iA1 TRP 135 HD1 0.02 0.20 -0.42 -0.04 7.22 6.99 1t3iA1 TRP 135 HE1 -0.03 -0.08 -0.11 -0.04 10.20 9.94 1t3iA1 TRP 135 HE3 -0.02 0.03 -0.10 -0.04 7.59 7.45 1t3iA1 TRP 135 HZ2 -0.18 -0.06 -0.10 -0.04 7.44 7.07 1t3iA1 TRP 135 HZ3 0.01 0.07 -0.10 -0.04 7.13 7.07 1t3iA1 TRP 135 HH2 -0.30 0.00 -0.24 -0.04 7.19 6.62 1t3iA1 GLN 136 H 0.09 0.41 -0.12 -0.55 8.47 8.30 1t3iA1 GLN 136 HA 0.10 0.06 0.44 -0.75 4.36 4.21 1t3iA1 GLN 136 HB2 0.03 0.07 0.09 -0.04 2.15 2.31 1t3iA1 GLN 136 HB3 0.05 -0.00 -0.00 -0.04 2.02 2.02 1t3iA1 GLN 136 HG2 0.14 0.01 -0.05 -0.04 2.40 2.47 1t3iA1 GLN 136 HG3 0.16 0.11 -0.12 -0.04 2.39 2.50 1t3iA1 GLN 136 HE21 0.03 -0.04 -0.07 -0.04 6.97 6.85 1t3iA1 GLN 136 HE22 0.13 0.04 -0.08 -0.04 7.69 7.74 1t3iA1 MET 137 H -0.06 0.42 -0.31 -0.55 8.47 7.97 1t3iA1 MET 137 HA -0.02 0.04 0.43 -0.75 4.52 4.21 1t3iA1 MET 137 HB2 -0.21 0.17 0.12 -0.04 2.15 2.19 1t3iA1 MET 137 HB3 -0.12 0.00 -0.03 -0.04 2.03 1.84 1t3iA1 MET 137 HG2 -0.02 -0.02 -0.03 -0.04 2.63 2.52 1t3iA1 MET 137 HG3 -0.06 0.13 -0.03 -0.04 2.56 2.56 1t3iA1 MET 137 HE3 0.04 -0.01 -0.07 -0.04 2.10 2.02 1t3iA1 VAL 138 H -0.08 0.39 -0.15 -0.55 8.24 7.85 1t3iA1 VAL 138 HA -0.08 0.08 0.35 -0.75 4.13 3.73 1t3iA1 VAL 138 HB 0.21 0.02 0.11 -0.04 2.12 2.41 1t3iA1 VAL 138 HG13 0.12 0.00 -0.30 -0.04 0.97 0.75 1t3iA1 VAL 138 HG23 -0.13 0.05 -0.03 -0.04 0.95 0.80 1t3iA1 ALA 139 H 0.08 0.65 -0.19 -0.55 8.40 8.39 1t3iA1 ALA 139 HA 0.05 -0.06 0.30 -0.75 4.34 3.87 1t3iA1 ALA 139 HB3 0.07 0.05 0.00 -0.04 1.41 1.49 1t3iA1 ALA 140 H 0.02 0.45 -0.32 -0.55 8.40 8.01 1t3iA1 ALA 140 HA 0.02 0.00 0.36 -0.75 4.34 3.97 1t3iA1 ALA 140 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 1t3iA1 LYS 141 H 0.00 0.33 -0.37 -0.55 8.42 7.82 1t3iA1 LYS 141 HA 0.01 0.09 0.72 -0.75 4.32 4.39 1t3iA1 THR 142 H 0.01 0.48 0.02 -0.55 8.28 8.24 1t3iA1 THR 142 HA -0.00 0.23 0.97 -0.75 4.39 4.84 1t3iA1 THR 142 HB -0.01 0.15 -0.08 -0.04 4.32 4.33 1t3iA1 THR 142 HG23 -0.02 0.01 -0.00 -0.04 1.22 1.17 1t3iA1 GLY 143 H 0.01 0.65 0.02 -0.55 8.43 8.57 1t3iA1 GLY 143 HA2 0.01 0.03 0.31 -0.51 4.01 3.86 1t3iA1 GLY 143 HA3 0.01 0.01 0.65 -0.51 4.01 4.17 1t3iA1 ALA 144 H 0.02 0.00 -0.36 -0.55 8.40 7.51 1t3iA1 ALA 144 HA 0.01 0.18 0.37 -0.75 4.34 4.15 1t3iA1 ALA 144 HB3 0.03 -0.03 -0.15 -0.04 1.41 1.22 1t3iA1 VAL 145 H 0.00 0.77 0.31 -0.55 8.24 8.77 1t3iA1 VAL 145 HA 0.02 0.14 0.98 -0.75 4.13 4.51 1t3iA1 VAL 145 HB 0.01 -0.02 0.01 -0.04 2.12 2.07 1t3iA1 VAL 145 HG13 0.01 0.02 -0.13 -0.04 0.97 0.82 1t3iA1 VAL 145 HG23 -0.01 0.03 -0.10 -0.04 0.95 0.83 1t3iA1 LEU 146 H 0.01 0.13 0.13 -0.55 8.37 8.10 1t3iA1 LEU 146 HA -0.16 0.31 0.99 -0.75 4.35 4.74 1t3iA1 LEU 146 HB2 0.01 -0.03 0.07 -0.04 1.64 1.65 1t3iA1 LEU 146 HB3 -0.55 -0.02 -0.10 -0.04 1.64 0.93 1t3iA1 LEU 146 HG -0.11 0.03 -0.09 -0.04 1.64 1.42 1t3iA1 LEU 146 HD13 0.06 0.02 -0.32 -0.04 0.93 0.65 1t3iA1 LEU 146 HD23 0.16 -0.03 -0.16 -0.04 0.89 0.82 1t3iA1 LYS 147 H -0.31 0.65 0.44 -0.55 8.42 8.65 1t3iA1 LYS 147 HA -0.05 0.13 0.80 -0.75 4.32 4.44 1t3iA1 LYS 147 HB2 -0.11 0.02 0.02 -0.04 1.87 1.76 1t3iA1 LYS 147 HB3 -0.06 -0.01 -0.02 -0.04 1.79 1.65 1t3iA1 LYS 147 HG2 -0.00 0.01 -0.00 -0.04 1.46 1.42 1t3iA1 LYS 147 HG3 -0.05 0.01 -0.33 -0.04 1.46 1.05 1t3iA1 LYS 147 HD2 -0.06 0.04 -0.07 -0.04 1.69 1.56 1t3iA1 LYS 147 HD3 -0.05 -0.01 -0.02 -0.04 1.68 1.56 1t3iA1 LYS 147 HE2 -0.03 0.05 -0.03 -0.04 2.99 2.94 1t3iA1 LYS 147 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.87 1t3iA1 PHE 148 H 0.22 0.22 0.09 -0.55 8.34 8.30 1t3iA1 PHE 148 HA 0.05 0.28 0.94 -0.75 4.62 5.15 1t3iA1 PHE 148 HB2 0.05 0.02 -0.03 -0.04 3.15 3.15 1t3iA1 PHE 148 HB3 0.06 -0.07 -0.28 -0.04 3.06 2.72 1t3iA1 PHE 148 HD2 0.05 0.03 -0.30 -0.04 7.28 7.02 1t3iA1 PHE 148 HE2 0.05 0.03 -0.15 -0.04 7.38 7.27 1t3iA1 PHE 148 HZ 0.05 -0.01 -0.13 -0.04 7.32 7.19 1t3iA1 VAL 149 H 0.12 0.63 0.45 -0.55 8.24 8.89 1t3iA1 VAL 149 HA 0.16 0.09 0.53 -0.75 4.13 4.15 1t3iA1 VAL 149 HB -0.13 -0.16 0.18 -0.04 2.12 1.96 1t3iA1 VAL 149 HG13 -0.73 0.03 -0.04 -0.04 0.97 0.20 1t3iA1 VAL 149 HG23 0.07 0.08 -0.00 -0.04 0.95 1.06 1t3iA1 GLN 150 H 0.47 0.12 0.19 -0.55 8.47 8.71 1t3iA1 GLN 150 HA 0.05 0.08 0.52 -0.75 4.36 4.26 1t3iA1 GLN 150 HB2 -0.08 0.04 0.16 -0.04 2.15 2.22 1t3iA1 GLN 150 HB3 -0.26 0.08 0.12 -0.04 2.02 1.91 1t3iA1 GLN 150 HG2 -0.22 -0.15 0.05 -0.04 2.40 2.03 1t3iA1 GLN 150 HG3 -0.11 0.15 -0.29 -0.04 2.39 2.09 1t3iA1 GLN 150 HE21 -0.17 0.03 -0.00 -0.04 6.97 6.79 1t3iA1 GLN 150 HE22 -0.11 -0.07 -0.04 -0.04 7.69 7.43 1t3iA1 LEU 151 H 0.08 0.17 0.15 -0.55 8.37 8.23 1t3iA1 LEU 151 HA 0.01 0.23 0.70 -0.75 4.35 4.54 1t3iA1 LEU 151 HB2 0.09 0.05 0.07 -0.04 1.64 1.81 1t3iA1 LEU 151 HB3 -0.00 -0.04 0.01 -0.04 1.64 1.56 1t3iA1 LEU 151 HG 0.15 -0.04 -0.04 -0.04 1.64 1.66 1t3iA1 LEU 151 HD13 -0.19 0.02 -0.07 -0.04 0.93 0.66 1t3iA1 LEU 151 HD23 0.05 -0.01 -0.29 -0.04 0.89 0.59 1t3iA1 ASP 152 H 0.01 0.43 0.15 -0.55 8.40 8.44 1t3iA1 ASP 152 HA 0.00 0.22 0.68 -0.75 4.63 4.78 1t3iA1 ASP 152 HB2 0.01 -0.04 0.17 -0.04 2.71 2.80 1t3iA1 ASP 152 HB3 0.01 -0.03 -0.02 -0.04 2.70 2.63 1t3iA1 GLU 153 H 0.00 0.15 0.14 -0.55 8.60 8.35 1t3iA1 GLU 153 HA 0.01 0.15 0.39 -0.75 4.29 4.08 1t3iA1 GLN 154 H -0.01 -0.03 -0.39 -0.55 8.47 7.50 1t3iA1 GLN 154 HA 0.02 0.29 0.72 -0.75 4.36 4.64 1t3iA1 GLN 154 HB2 -0.02 -0.08 -0.02 -0.04 2.15 2.00 1t3iA1 GLN 154 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 1t3iA1 GLN 154 HG2 -0.11 0.09 -0.06 -0.04 2.40 2.28 1t3iA1 GLN 154 HG3 -0.09 -0.11 -0.10 -0.04 2.39 2.05 1t3iA1 GLN 154 HE21 -0.46 0.06 0.00 -0.04 6.97 6.54 1t3iA1 GLN 154 HE22 -0.39 -0.01 -0.02 -0.04 7.69 7.24 1t3iA1 GLU 155 H -0.00 0.48 -0.55 -0.55 8.60 7.98 1t3iA1 GLU 155 HA -0.04 0.04 0.24 -0.75 4.29 3.77 1t3iA1 GLU 155 HB2 0.03 0.12 -0.20 -0.04 2.09 2.00 1t3iA1 GLU 155 HB3 -0.05 -0.09 0.17 -0.04 1.99 1.98 1t3iA1 GLU 155 HG2 -0.11 0.02 -0.01 -0.04 2.34 2.20 1t3iA1 GLU 155 HG3 -0.00 0.09 -0.20 -0.04 2.34 2.18 1t3iA1 SER 156 H 0.02 -0.04 -0.20 -0.55 8.46 7.69 1t3iA1 SER 156 HA 0.05 0.15 0.71 -0.75 4.49 4.65 1t3iA1 SER 156 HB2 0.04 -0.06 -0.15 -0.04 3.95 3.74 1t3iA1 SER 156 HB3 0.06 -0.05 0.06 -0.04 3.93 3.96 1t3iA1 PHE 157 H 0.20 0.17 0.03 -0.55 8.34 8.19 1t3iA1 PHE 157 HA 0.03 0.08 0.36 -0.75 4.62 4.33 1t3iA1 PHE 157 HB2 -0.02 0.00 0.06 -0.04 3.15 3.15 1t3iA1 PHE 157 HB3 -0.02 0.03 0.11 -0.04 3.06 3.13 1t3iA1 PHE 157 HD2 -0.04 -0.08 -0.21 -0.04 7.28 6.91 1t3iA1 PHE 157 HE2 -0.19 0.01 -0.13 -0.04 7.38 7.03 1t3iA1 PHE 157 HZ -1.04 0.08 -0.11 -0.04 7.32 6.20 1t3iA1 ASP 158 H -0.32 0.46 0.20 -0.55 8.40 8.19 1t3iA1 ASP 158 HA 0.02 0.06 0.64 -0.75 4.63 4.59 1t3iA1 ASP 158 HB2 -0.04 0.14 -0.27 -0.04 2.71 2.51 1t3iA1 ASP 158 HB3 -0.01 -0.05 0.16 -0.04 2.70 2.76 1t3iA1 LEU 159 H 0.15 0.32 0.15 -0.55 8.37 8.45 1t3iA1 LEU 159 HA 0.41 0.09 0.32 -0.75 4.35 4.41 1t3iA1 LEU 159 HB2 0.25 0.06 0.09 -0.04 1.64 2.00 1t3iA1 LEU 159 HB3 0.14 -0.01 0.11 -0.04 1.64 1.84 1t3iA1 LEU 159 HG 0.18 0.02 -0.19 -0.04 1.64 1.61 1t3iA1 LEU 159 HD13 0.28 0.00 -0.02 -0.04 0.93 1.15 1t3iA1 LEU 159 HD23 0.09 0.01 -0.02 -0.04 0.89 0.93 1t3iA1 GLU 160 H 0.09 0.08 -0.10 -0.55 8.60 8.12 1t3iA1 GLU 160 HA 0.07 0.15 0.45 -0.75 4.29 4.22 1t3iA1 GLU 160 HB2 0.06 -0.06 0.07 -0.04 2.09 2.12 1t3iA1 GLU 160 HB3 0.05 0.09 -0.00 -0.04 1.99 2.09 1t3iA1 GLU 160 HG2 0.06 -0.07 0.05 -0.04 2.34 2.33 1t3iA1 GLU 160 HG3 0.04 0.06 0.02 -0.04 2.34 2.42 1t3iA1 HIS 161 H 0.13 0.02 -0.26 -0.55 8.41 7.75 1t3iA1 HIS 161 HA -0.01 0.11 0.37 -0.75 4.63 4.35 1t3iA1 HIS 161 HB2 -0.02 -0.01 0.08 -0.04 3.26 3.27 1t3iA1 HIS 161 HB3 -0.06 0.07 0.12 -0.04 3.20 3.29 1t3iA1 HIS 161 HD2 -0.01 0.03 0.04 -0.04 6.97 6.99 1t3iA1 HIS 161 HE1 0.03 0.39 0.16 -0.04 7.75 8.29 1t3iA1 PHE 162 H 0.10 0.42 -0.23 -0.55 8.34 8.09 1t3iA1 PHE 162 HA -0.21 0.00 0.34 -0.75 4.62 4.00 1t3iA1 PHE 162 HB2 -0.20 -0.08 0.04 -0.04 3.15 2.88 1t3iA1 PHE 162 HB3 0.09 0.16 0.14 -0.04 3.06 3.41 1t3iA1 PHE 162 HD2 0.08 -0.00 -0.06 -0.04 7.28 7.25 1t3iA1 PHE 162 HE2 0.01 0.02 -0.07 -0.04 7.38 7.30 1t3iA1 PHE 162 HZ -0.02 0.07 -0.08 -0.04 7.32 7.25 1t3iA1 LYS 163 H 0.04 0.39 -0.24 -0.55 8.42 8.05 1t3iA1 LYS 163 HA -0.35 0.02 0.40 -0.75 4.32 3.64 1t3iA1 LYS 163 HB2 -0.01 0.14 0.17 -0.04 1.87 2.12 1t3iA1 LYS 163 HB3 -0.06 -0.00 0.02 -0.04 1.79 1.71 1t3iA1 LYS 163 HG2 0.00 -0.01 0.03 -0.04 1.46 1.44 1t3iA1 LYS 163 HG3 0.12 0.12 0.07 -0.04 1.46 1.73 1t3iA1 LYS 163 HD2 0.05 -0.07 -0.00 -0.04 1.69 1.63 1t3iA1 LYS 163 HD3 0.02 0.02 -0.00 -0.04 1.68 1.67 1t3iA1 LYS 163 HE2 0.06 0.02 -0.03 -0.04 2.99 3.00 1t3iA1 LYS 163 HE3 0.11 -0.05 -0.09 -0.04 2.99 2.92 1t3iA1 THR 164 H -0.11 0.30 -0.29 -0.55 8.28 7.64 1t3iA1 THR 164 HA -0.08 0.07 0.44 -0.75 4.39 4.06 1t3iA1 THR 164 HB -0.03 -0.04 0.09 -0.04 4.32 4.30 1t3iA1 THR 164 HG23 0.01 0.04 0.04 -0.04 1.22 1.27 1t3iA1 LEU 165 H -0.29 0.31 -0.34 -0.55 8.37 7.50 1t3iA1 LEU 165 HA -0.14 0.06 0.54 -0.75 4.35 4.05 1t3iA1 LEU 165 HB2 -0.24 0.12 0.05 -0.04 1.64 1.52 1t3iA1 LEU 165 HB3 -0.14 -0.09 -0.03 -0.04 1.64 1.34 1t3iA1 LEU 165 HG -0.58 0.17 -0.06 -0.04 1.64 1.13 1t3iA1 LEU 165 HD13 -0.13 -0.02 -0.29 -0.04 0.93 0.45 1t3iA1 LEU 165 HD23 -0.13 -0.00 -0.09 -0.04 0.89 0.63 1t3iA1 LEU 166 H -0.32 0.25 -0.22 -0.55 8.37 7.53 1t3iA1 LEU 166 HA -0.18 -0.06 0.44 -0.75 4.35 3.80 1t3iA1 LEU 166 HB2 -0.24 0.16 0.13 -0.04 1.64 1.65 1t3iA1 LEU 166 HB3 -0.17 0.03 0.00 -0.04 1.64 1.47 1t3iA1 LEU 166 HG -0.86 0.07 -0.00 -0.04 1.64 0.81 1t3iA1 LEU 166 HD13 -0.33 -0.01 -0.08 -0.04 0.93 0.47 1t3iA1 LEU 166 HD23 -0.22 -0.01 -0.07 -0.04 0.89 0.56 1t3iA1 SER 167 H -0.08 0.15 0.26 -0.55 8.46 8.25 1t3iA1 SER 167 HA -0.05 0.18 0.60 -0.75 4.49 4.46 1t3iA1 SER 167 HB2 -0.03 -0.11 0.21 -0.04 3.95 3.97 1t3iA1 SER 167 HB3 -0.05 0.23 -0.19 -0.04 3.93 3.87 1t3iA1 GLU 168 H -0.02 0.15 0.18 -0.55 8.60 8.36 1t3iA1 GLU 168 HA -0.01 0.22 0.53 -0.75 4.29 4.27 1t3iA1 LYS 169 H -0.02 -0.05 -0.27 -0.55 8.42 7.53 1t3iA1 LYS 169 HA -0.00 0.22 0.63 -0.75 4.32 4.41 1t3iA1 THR 170 H -0.02 0.19 -0.28 -0.55 8.28 7.62 1t3iA1 THR 170 HA -0.01 0.03 0.49 -0.75 4.39 4.15 1t3iA1 THR 170 HB -0.02 0.18 0.12 -0.04 4.32 4.55 1t3iA1 THR 170 HG23 -0.02 -0.03 -0.16 -0.04 1.22 0.98 1t3iA1 LYS 171 H 0.04 0.46 0.48 -0.55 8.42 8.84 1t3iA1 LYS 171 HA 0.12 0.32 0.95 -0.75 4.32 4.95 1t3iA1 LEU 172 H 0.04 0.30 0.35 -0.55 8.37 8.51 1t3iA1 LEU 172 HA 0.02 0.24 0.88 -0.75 4.35 4.73 1t3iA1 LEU 172 HB2 0.25 0.12 -0.18 -0.04 1.64 1.79 1t3iA1 LEU 172 HB3 -0.04 -0.04 0.02 -0.04 1.64 1.54 1t3iA1 LEU 172 HG -0.41 -0.07 -0.44 -0.04 1.64 0.68 1t3iA1 LEU 172 HD13 -0.27 0.04 -0.14 -0.04 0.93 0.52 1t3iA1 LEU 172 HD23 -0.85 -0.02 -0.16 -0.04 0.89 -0.18 1t3iA1 VAL 173 H -0.08 0.75 0.34 -0.55 8.24 8.70 1t3iA1 VAL 173 HA -0.06 0.26 1.03 -0.75 4.13 4.60 1t3iA1 VAL 173 HB -0.03 -0.01 0.12 -0.04 2.12 2.15 1t3iA1 VAL 173 HG13 0.00 -0.02 -0.15 -0.04 0.97 0.76 1t3iA1 VAL 173 HG23 0.13 0.01 -0.17 -0.04 0.95 0.88 1t3iA1 THR 174 H -0.20 0.70 0.27 -0.55 8.28 8.50 1t3iA1 THR 174 HA -0.13 0.23 1.12 -0.75 4.39 4.86 1t3iA1 THR 174 HB -0.66 0.01 -0.09 -0.04 4.32 3.53 1t3iA1 THR 174 HG23 -0.65 0.00 0.03 -0.04 1.22 0.55 1t3iA1 VAL 175 H -0.05 0.63 0.32 -0.55 8.24 8.60 1t3iA1 VAL 175 HA 0.04 0.09 0.97 -0.75 4.13 4.47 1t3iA1 VAL 175 HB -0.04 0.00 -0.02 -0.04 2.12 2.02 1t3iA1 VAL 175 HG13 -0.03 -0.01 -0.35 -0.04 0.97 0.54 1t3iA1 VAL 175 HG23 -0.18 0.01 -0.18 -0.04 0.95 0.56 1t3iA1 VAL 176 H 0.07 0.10 0.13 -0.55 8.24 7.98 1t3iA1 VAL 176 HA 0.06 0.03 0.68 -0.75 4.13 4.13 1t3iA1 VAL 176 HB 0.09 -0.07 0.07 -0.04 2.12 2.18 1t3iA1 VAL 176 HG13 0.07 0.01 -0.21 -0.04 0.97 0.80 1t3iA1 VAL 176 HG23 0.05 -0.04 -0.09 -0.04 0.95 0.83 1t3iA1 HIS 177 H 0.10 0.60 0.27 -0.55 8.41 8.84 1t3iA1 HIS 177 HA -0.11 0.12 0.52 -0.75 4.63 4.40 1t3iA1 HIS 177 HB2 -0.04 -0.03 -0.05 -0.04 3.26 3.10 1t3iA1 HIS 177 HB3 -0.06 -0.14 0.18 -0.04 3.20 3.13 1t3iA1 HIS 177 HD2 -0.16 0.07 0.11 -0.04 6.97 6.95 1t3iA1 HIS 177 HE1 0.12 0.08 -0.07 -0.04 7.75 7.85 1t3iA1 ILE 178 H -0.01 0.08 0.09 -0.55 8.25 7.86 1t3iA1 ILE 178 HA -0.11 0.42 0.88 -0.75 4.18 4.62 1t3iA1 ILE 178 HB -0.15 -0.17 -0.17 -0.04 1.89 1.36 1t3iA1 ILE 178 HG12 -0.43 0.09 -0.16 -0.04 1.49 0.95 1t3iA1 ILE 178 HG13 -0.68 -0.18 -0.40 -0.04 1.21 -0.09 1t3iA1 ILE 178 HG23 -0.13 0.07 -0.34 -0.04 0.93 0.49 1t3iA1 ILE 178 HD13 -0.54 0.03 -0.20 -0.04 0.88 0.14 1t3iA1 SER 179 H -0.02 0.53 0.05 -0.55 8.46 8.48 1t3iA1 SER 179 HA 0.04 0.03 0.45 -0.75 4.49 4.26 1t3iA1 SER 179 HB2 0.05 0.11 0.08 -0.04 3.95 4.15 1t3iA1 SER 179 HB3 0.03 -0.10 0.18 -0.04 3.93 4.00 1t3iA1 ASN 180 H 0.07 0.14 0.16 -0.55 8.53 8.36 1t3iA1 ASN 180 HA -0.00 0.18 0.45 -0.75 4.76 4.64 1t3iA1 ASN 180 HB2 0.05 0.08 0.08 -0.04 2.88 3.05 1t3iA1 ASN 180 HB3 0.06 -0.03 0.08 -0.04 2.79 2.85 1t3iA1 ASN 180 HD21 0.17 0.33 0.03 -0.04 7.03 7.52 1t3iA1 ASN 180 HD22 0.15 -0.03 -0.04 -0.04 7.74 7.78 1t3iA1 THR 181 H 0.05 -0.21 -0.43 -0.55 8.28 7.15 1t3iA1 THR 181 HA 0.02 0.29 0.84 -0.75 4.39 4.78 1t3iA1 THR 181 HB 0.07 -0.12 0.04 -0.04 4.32 4.27 1t3iA1 THR 181 HG23 0.04 0.03 -0.24 -0.04 1.22 1.01 1t3iA1 LEU 182 H 0.05 -0.07 0.03 -0.55 8.37 7.83 1t3iA1 LEU 182 HA 0.11 0.24 0.34 -0.75 4.35 4.28 1t3iA1 LEU 182 HB2 0.04 -0.21 0.12 -0.04 1.64 1.55 1t3iA1 LEU 182 HB3 0.04 0.22 0.15 -0.04 1.64 2.02 1t3iA1 LEU 182 HG -0.00 -0.10 0.00 -0.04 1.64 1.49 1t3iA1 LEU 182 HD13 0.01 0.04 -0.05 -0.04 0.93 0.88 1t3iA1 LEU 182 HD23 -0.05 0.05 -0.07 -0.04 0.89 0.78 1t3iA1 GLY 183 H 0.03 -0.05 -0.24 -0.55 8.43 7.62 1t3iA1 GLY 183 HA2 -0.02 0.14 0.25 -0.51 4.01 3.87 1t3iA1 GLY 183 HA3 0.03 0.26 0.40 -0.51 4.01 4.19 1t3iA1 CYS 184 H 0.01 -0.10 -0.33 -0.55 8.50 7.54 1t3iA1 CYS 184 HA -0.05 0.25 0.59 -0.75 4.58 4.62 1t3iA1 CYS 184 HB2 0.01 -0.01 0.02 -0.04 2.97 2.95 1t3iA1 CYS 184 HB3 0.01 0.25 0.12 -0.04 2.97 3.30 1t3iA1 VAL 185 H -0.08 0.33 0.19 -0.55 8.24 8.14 1t3iA1 VAL 185 HA -0.18 0.09 0.80 -0.75 4.13 4.09 1t3iA1 VAL 185 HB -0.11 0.06 0.12 -0.04 2.12 2.15 1t3iA1 VAL 185 HG13 -0.31 -0.01 -0.16 -0.04 0.97 0.46 1t3iA1 VAL 185 HG23 -0.24 0.00 -0.20 -0.04 0.95 0.47 1t3iA1 ASN 186 H -0.05 0.81 0.33 -0.55 8.53 9.07 1t3iA1 ASN 186 HA -0.12 0.07 0.59 -0.75 4.76 4.55 1t3iA1 ASN 186 HB2 -0.14 0.15 0.17 -0.04 2.88 3.01 1t3iA1 ASN 186 HB3 -0.54 -0.04 -0.02 -0.04 2.79 2.14 1t3iA1 ASN 186 HD21 0.11 -0.21 -0.10 -0.04 7.03 6.79 1t3iA1 ASN 186 HD22 -0.01 0.53 0.04 -0.04 7.74 8.26 1t3iA1 PRO 187 HA -0.09 0.11 0.47 -0.51 4.44 4.42 1t3iA1 PRO 187 HB2 -0.11 -0.08 0.19 -0.04 2.28 2.24 1t3iA1 PRO 187 HB3 -0.07 0.12 0.13 -0.04 2.02 2.16 1t3iA1 PRO 187 HG2 -0.48 -0.00 0.04 -0.04 2.03 1.55 1t3iA1 PRO 187 HG3 -0.08 0.05 0.07 -0.04 2.03 2.02 1t3iA1 PRO 187 HD2 -0.62 0.03 0.15 -0.04 3.68 3.20 1t3iA1 PRO 187 HD3 -0.11 0.22 0.22 -0.04 3.65 3.94 1t3iA1 ALA 188 H -0.14 0.63 0.18 -0.55 8.40 8.53 1t3iA1 ALA 188 HA -0.27 0.04 0.22 -0.75 4.34 3.57 1t3iA1 ALA 188 HB3 -0.33 0.01 0.04 -0.04 1.41 1.09 1t3iA1 GLU 189 H -0.09 0.08 -0.10 -0.55 8.60 7.94 1t3iA1 GLU 189 HA -0.08 0.36 0.53 -0.75 4.29 4.35 1t3iA1 GLU 189 HB2 -0.04 -0.03 0.05 -0.04 2.09 2.02 1t3iA1 GLU 189 HB3 -0.04 -0.10 0.07 -0.04 1.99 1.88 1t3iA1 GLU 189 HG2 -0.03 -0.05 -0.24 -0.04 2.34 1.98 1t3iA1 GLU 189 HG3 -0.03 0.25 0.08 -0.04 2.34 2.60 1t3iA1 GLU 190 H -0.07 0.06 -0.15 -0.55 8.60 7.90 1t3iA1 GLU 190 HA -0.02 0.10 0.42 -0.75 4.29 4.03 1t3iA1 GLU 190 HB2 -0.02 -0.01 0.09 -0.04 2.09 2.11 1t3iA1 GLU 190 HB3 -0.04 0.03 0.07 -0.04 1.99 2.02 1t3iA1 GLU 190 HG2 0.05 0.00 -0.14 -0.04 2.34 2.21 1t3iA1 GLU 190 HG3 0.02 0.02 0.06 -0.04 2.34 2.40 1t3iA1 ILE 191 H -0.17 0.63 -0.17 -0.55 8.25 7.98 1t3iA1 ILE 191 HA -0.06 0.00 0.35 -0.75 4.18 3.72 1t3iA1 ILE 191 HB -0.33 0.09 0.00 -0.04 1.89 1.61 1t3iA1 ILE 191 HG12 -0.87 -0.03 -0.07 -0.04 1.49 0.47 1t3iA1 ILE 191 HG13 -0.49 0.09 -0.05 -0.04 1.21 0.72 1t3iA1 ILE 191 HG23 -0.43 -0.01 -0.24 -0.04 0.93 0.21 1t3iA1 ILE 191 HD13 -1.24 -0.05 -0.28 -0.04 0.88 -0.73 1t3iA1 ALA 192 H -0.15 0.55 -0.23 -0.55 8.40 8.03 1t3iA1 ALA 192 HA -0.32 -0.04 0.37 -0.75 4.34 3.59 1t3iA1 ALA 192 HB3 -0.18 0.05 0.06 -0.04 1.41 1.30 1t3iA1 GLN 193 H -0.05 0.43 -0.16 -0.55 8.47 8.15 1t3iA1 GLN 193 HA 0.05 0.05 0.41 -0.75 4.36 4.11 1t3iA1 GLN 193 HB2 0.01 0.05 0.11 -0.04 2.15 2.27 1t3iA1 GLN 193 HB3 0.01 0.06 0.21 -0.04 2.02 2.26 1t3iA1 GLN 193 HG2 0.02 0.00 -0.22 -0.04 2.40 2.16 1t3iA1 GLN 193 HG3 0.03 -0.00 0.01 -0.04 2.39 2.39 1t3iA1 GLN 193 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.88 1t3iA1 GLN 193 HE22 0.01 0.02 -0.02 -0.04 7.69 7.67 1t3iA1 LEU 194 H 0.04 0.57 -0.08 -0.55 8.37 8.36 1t3iA1 LEU 194 HA 0.03 0.03 0.42 -0.75 4.35 4.07 1t3iA1 LEU 194 HB2 0.30 0.06 0.10 -0.04 1.64 2.06 1t3iA1 LEU 194 HB3 0.05 -0.01 -0.01 -0.04 1.64 1.62 1t3iA1 LEU 194 HG 0.08 0.07 0.06 -0.04 1.64 1.81 1t3iA1 LEU 194 HD13 0.23 -0.03 -0.08 -0.04 0.93 1.00 1t3iA1 LEU 194 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.87 1t3iA1 ALA 195 H 0.03 0.57 -0.19 -0.55 8.40 8.27 1t3iA1 ALA 195 HA 0.03 0.01 0.35 -0.75 4.34 3.97 1t3iA1 ALA 195 HB3 -0.06 0.00 -0.05 -0.04 1.41 1.27 1t3iA1 HIS 196 H -0.14 0.68 -0.10 -0.55 8.41 8.31 1t3iA1 HIS 196 HA -0.02 0.16 0.46 -0.75 4.63 4.48 1t3iA1 HIS 196 HB2 -0.02 0.10 0.17 -0.04 3.26 3.47 1t3iA1 HIS 196 HB3 -0.03 -0.08 0.04 -0.04 3.20 3.10 1t3iA1 HIS 196 HD2 -0.06 0.38 0.11 -0.04 6.97 7.35 1t3iA1 HIS 196 HE1 -0.09 0.47 0.14 -0.04 7.75 8.23 1t3iA1 GLN 197 H 0.06 0.40 -0.32 -0.55 8.47 8.06 1t3iA1 GLN 197 HA 0.03 0.00 0.45 -0.75 4.36 4.10 1t3iA1 ALA 198 H 0.02 0.34 -0.32 -0.55 8.40 7.89 1t3iA1 ALA 198 HA -0.01 0.02 0.52 -0.75 4.34 4.12 1t3iA1 ALA 198 HB3 -0.03 0.01 0.12 -0.04 1.41 1.46 1t3iA1 GLY 199 H 0.05 0.20 -0.58 -0.55 8.43 7.55 1t3iA1 GLY 199 HA2 0.05 0.00 0.29 -0.51 4.01 3.84 1t3iA1 GLY 199 HA3 0.04 0.07 0.61 -0.51 4.01 4.22 1t3iA1 ALA 200 H 0.06 0.48 -0.04 -0.55 8.40 8.36 1t3iA1 ALA 200 HA 0.11 0.28 0.81 -0.75 4.34 4.79 1t3iA1 ALA 200 HB3 0.04 -0.01 -0.43 -0.04 1.41 0.97 1t3iA1 LYS 201 H 0.09 0.57 0.20 -0.55 8.42 8.72 1t3iA1 LYS 201 HA -0.02 0.14 0.77 -0.75 4.32 4.45 1t3iA1 LYS 201 HB2 -0.22 0.06 0.15 -0.04 1.87 1.82 1t3iA1 LYS 201 HB3 -0.47 -0.12 0.05 -0.04 1.79 1.20 1t3iA1 LYS 201 HG2 0.15 0.13 -0.04 -0.04 1.46 1.65 1t3iA1 LYS 201 HG3 -0.10 -0.00 0.01 -0.04 1.46 1.32 1t3iA1 LYS 201 HD2 -0.56 -0.12 0.05 -0.04 1.69 1.02 1t3iA1 LYS 201 HD3 -0.12 0.08 -0.00 -0.04 1.68 1.60 1t3iA1 LYS 201 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 1t3iA1 LYS 201 HE3 -0.15 -0.07 -0.01 -0.04 2.99 2.72 1t3iA1 VAL 202 H -0.15 0.13 0.23 -0.55 8.24 7.90 1t3iA1 VAL 202 HA -0.06 0.42 1.24 -0.75 4.13 4.99 1t3iA1 VAL 202 HB -0.16 -0.11 0.18 -0.04 2.12 1.98 1t3iA1 VAL 202 HG13 -0.12 -0.00 -0.19 -0.04 0.97 0.61 1t3iA1 VAL 202 HG23 -0.28 0.03 -0.21 -0.04 0.95 0.45 1t3iA1 LEU 203 H -0.01 0.68 0.46 -0.55 8.37 8.95 1t3iA1 LEU 203 HA 0.28 0.20 1.04 -0.75 4.35 5.11 1t3iA1 LEU 203 HB2 0.13 0.05 -0.05 -0.04 1.64 1.74 1t3iA1 LEU 203 HB3 -0.01 -0.04 0.11 -0.04 1.64 1.65 1t3iA1 LEU 203 HG 0.17 0.01 -0.17 -0.04 1.64 1.61 1t3iA1 LEU 203 HD13 -0.06 0.01 -0.10 -0.04 0.93 0.74 1t3iA1 LEU 203 HD23 0.13 -0.04 -0.44 -0.04 0.89 0.50 1t3iA1 VAL 204 H 0.11 0.62 0.30 -0.55 8.24 8.73 1t3iA1 VAL 204 HA -0.02 0.36 1.07 -0.75 4.13 4.78 1t3iA1 VAL 204 HB -0.01 0.02 0.20 -0.04 2.12 2.28 1t3iA1 VAL 204 HG13 -0.14 -0.03 -0.21 -0.04 0.97 0.54 1t3iA1 VAL 204 HG23 -0.12 0.02 -0.17 -0.04 0.95 0.63 1t3iA1 ASP 205 H 0.03 0.67 0.26 -0.55 8.40 8.82 1t3iA1 ASP 205 HA 0.03 0.08 0.74 -0.75 4.63 4.74 1t3iA1 ASP 205 HB2 0.08 0.11 -0.00 -0.04 2.71 2.85 1t3iA1 ASP 205 HB3 0.06 -0.05 0.20 -0.04 2.70 2.87 1t3iA1 ALA 206 H 0.03 0.55 0.31 -0.55 8.40 8.74 1t3iA1 ALA 206 HA 0.11 0.03 0.90 -0.75 4.34 4.63 1t3iA1 ALA 206 HB3 0.12 0.06 0.11 -0.04 1.41 1.66 1t3iA1 CYS 207 H -0.01 0.11 -0.23 -0.55 8.50 7.82 1t3iA1 CYS 207 HA -0.05 -0.03 0.52 -0.75 4.58 4.27 1t3iA1 CYS 207 HB2 -0.06 0.01 0.08 -0.04 2.97 2.96 1t3iA1 CYS 207 HB3 -0.08 0.14 0.05 -0.04 2.97 3.04 1t3iA1 GLN 208 H 0.00 0.02 -0.17 -0.55 8.47 7.77 1t3iA1 GLN 208 HA 0.06 0.29 0.76 -0.75 4.36 4.72 1t3iA1 GLN 208 HB2 -0.02 0.09 0.00 -0.04 2.15 2.18 1t3iA1 GLN 208 HB3 -0.03 0.05 -0.05 -0.04 2.02 1.95 1t3iA1 GLN 208 HG2 0.00 -0.17 -0.07 -0.04 2.40 2.12 1t3iA1 GLN 208 HG3 -0.00 -0.02 -0.21 -0.04 2.39 2.12 1t3iA1 GLN 208 HE21 0.01 0.38 0.06 -0.04 6.97 7.38 1t3iA1 GLN 208 HE22 0.01 -0.18 -0.06 -0.04 7.69 7.42 1t3iA1 SER 209 H 0.03 0.00 -0.25 -0.55 8.46 7.69 1t3iA1 SER 209 HA 0.02 0.22 0.85 -0.75 4.49 4.81 1t3iA1 SER 209 HB2 -0.13 0.11 -0.04 -0.04 3.95 3.85 1t3iA1 SER 209 HB3 -0.47 -0.07 -0.05 -0.04 3.93 3.30 1t3iA1 ALA 210 H 0.11 0.50 0.13 -0.55 8.40 8.59 1t3iA1 ALA 210 HA 0.20 0.08 0.31 -0.75 4.34 4.18 1t3iA1 ALA 210 HB3 0.22 -0.02 0.03 -0.04 1.41 1.59 1t3iA1 PRO 211 HA 0.21 0.12 0.56 -0.51 4.44 4.81 1t3iA1 PRO 211 HB2 -0.85 0.02 -0.08 -0.04 2.28 1.32 1t3iA1 PRO 211 HB3 -0.15 0.10 0.07 -0.04 2.02 2.00 1t3iA1 PRO 211 HG2 -0.11 0.12 -0.03 -0.04 2.03 1.97 1t3iA1 PRO 211 HG3 -0.02 -0.09 -0.21 -0.04 2.03 1.66 1t3iA1 PRO 211 HD2 0.09 0.08 -0.63 -0.04 3.68 3.18 1t3iA1 PRO 211 HD3 0.06 -0.03 -0.14 -0.04 3.65 3.51 1t3iA1 HIS 212 H 0.19 0.21 -0.31 -0.55 8.41 7.95 1t3iA1 HIS 212 HA 0.34 0.19 1.02 -0.75 4.63 5.42 1t3iA1 HIS 212 HB2 0.12 0.05 -0.01 -0.04 3.26 3.38 1t3iA1 HIS 212 HB3 0.20 -0.07 0.04 -0.04 3.20 3.33 1t3iA1 HIS 212 HD2 -0.04 0.35 -0.01 -0.04 6.97 7.23 1t3iA1 HIS 212 HE1 -0.51 0.08 0.07 -0.04 7.75 7.34 1t3iA1 TYR 213 H 0.27 0.76 0.13 -0.55 8.29 8.90 1t3iA1 TYR 213 HA -0.02 0.17 0.86 -0.75 4.56 4.82 1t3iA1 TYR 213 HB2 -0.01 -0.06 -0.09 -0.04 3.06 2.86 1t3iA1 TYR 213 HB3 -0.06 -0.06 0.04 -0.04 2.98 2.85 1t3iA1 TYR 213 HD2 -0.13 -0.01 -0.14 -0.04 7.15 6.83 1t3iA1 TYR 213 HE2 -0.08 -0.05 -0.04 -0.04 6.85 6.64 1t3iA1 PRO 214 HA -0.21 0.05 0.41 -0.51 4.44 4.18 1t3iA1 PRO 214 HB2 -0.33 -0.00 0.04 -0.04 2.28 1.94 1t3iA1 PRO 214 HB3 -0.20 0.03 0.03 -0.04 2.02 1.84 1t3iA1 PRO 214 HG2 -0.24 0.01 -0.02 -0.04 2.03 1.74 1t3iA1 PRO 214 HG3 -0.13 -0.11 -0.24 -0.04 2.03 1.51 1t3iA1 PRO 214 HD2 -0.82 0.07 0.15 -0.04 3.68 3.03 1t3iA1 PRO 214 HD3 -0.20 0.26 0.15 -0.04 3.65 3.81 1t3iA1 LEU 215 H -0.27 0.26 0.23 -0.55 8.37 8.04 1t3iA1 LEU 215 HA 0.01 0.11 0.93 -0.75 4.35 4.65 1t3iA1 LEU 215 HB2 -0.17 0.11 0.14 -0.04 1.64 1.68 1t3iA1 LEU 215 HB3 -0.03 -0.08 -0.09 -0.04 1.64 1.39 1t3iA1 LEU 215 HG 0.09 0.30 -0.23 -0.04 1.64 1.76 1t3iA1 LEU 215 HD13 0.14 -0.04 -0.07 -0.04 0.93 0.93 1t3iA1 LEU 215 HD23 0.26 -0.03 -0.12 -0.04 0.89 0.97 1t3iA1 ASP 216 H -0.05 0.16 0.00 -0.55 8.40 7.97 1t3iA1 ASP 216 HA -0.11 0.34 0.72 -0.75 4.63 4.82 1t3iA1 ASP 216 HB2 -0.09 0.11 -0.19 -0.04 2.71 2.49 1t3iA1 ASP 216 HB3 -0.07 -0.07 0.15 -0.04 2.70 2.67 1t3iA1 VAL 217 H -0.19 0.85 0.11 -0.55 8.24 8.46 1t3iA1 VAL 217 HA -0.14 -0.03 0.41 -0.75 4.13 3.61 1t3iA1 VAL 217 HB -0.51 0.03 -0.05 -0.04 2.12 1.55 1t3iA1 VAL 217 HG13 -0.41 0.01 -0.07 -0.04 0.97 0.46 1t3iA1 VAL 217 HG23 -0.59 0.11 -0.19 -0.04 0.95 0.24 1t3iA1 GLN 218 H -0.11 0.22 -0.16 -0.55 8.47 7.87 1t3iA1 GLN 218 HA -0.03 0.12 0.50 -0.75 4.36 4.19 1t3iA1 GLN 218 HB2 -0.05 -0.01 0.04 -0.04 2.15 2.09 1t3iA1 GLN 218 HB3 -0.03 0.03 0.05 -0.04 2.02 2.02 1t3iA1 GLN 218 HG2 -0.03 -0.11 0.03 -0.04 2.40 2.25 1t3iA1 GLN 218 HG3 -0.07 0.33 0.14 -0.04 2.39 2.75 1t3iA1 GLN 218 HE21 -0.02 -0.02 -0.11 -0.04 6.97 6.78 1t3iA1 GLN 218 HE22 -0.03 0.19 -0.35 -0.04 7.69 7.46 1t3iA1 LEU 219 H -0.06 0.06 -0.31 -0.55 8.37 7.51 1t3iA1 LEU 219 HA -0.03 0.14 0.46 -0.75 4.35 4.16 1t3iA1 LEU 219 HB2 -0.05 -0.01 0.05 -0.04 1.64 1.59 1t3iA1 LEU 219 HB3 -0.05 0.08 0.14 -0.04 1.64 1.77 1t3iA1 LEU 219 HG -0.03 -0.03 -0.29 -0.04 1.64 1.25 1t3iA1 LEU 219 HD13 -0.03 0.01 0.01 -0.04 0.93 0.89 1t3iA1 LEU 219 HD23 -0.04 -0.00 -0.03 -0.04 0.89 0.77 1t3iA1 ILE 220 H -0.06 0.41 0.00 -0.55 8.25 8.05 1t3iA1 ILE 220 HA -0.06 0.01 0.47 -0.75 4.18 3.85 1t3iA1 ILE 220 HB -0.13 -0.05 -0.13 -0.04 1.89 1.54 1t3iA1 ILE 220 HG12 -0.09 0.19 0.09 -0.04 1.49 1.64 1t3iA1 ILE 220 HG13 -0.07 -0.13 -0.12 -0.04 1.21 0.85 1t3iA1 ILE 220 HG23 -0.08 -0.01 -0.00 -0.04 0.93 0.80 1t3iA1 ILE 220 HD13 -0.15 -0.02 -0.09 -0.04 0.88 0.58 1t3iA1 ASP 221 H -0.03 0.18 -0.58 -0.55 8.40 7.41 1t3iA1 ASP 221 HA 0.01 0.10 0.28 -0.75 4.63 4.27 1t3iA1 ASP 221 HB2 0.01 0.10 -0.24 -0.04 2.71 2.53 1t3iA1 ASP 221 HB3 0.06 0.10 -0.05 -0.04 2.70 2.77 1t3iA1 CYS 222 H -0.01 -0.04 -0.25 -0.55 8.50 7.65 1t3iA1 CYS 222 HA -0.04 0.09 0.47 -0.75 4.58 4.35 1t3iA1 CYS 222 HB2 0.03 0.11 0.03 -0.04 2.97 3.10 1t3iA1 CYS 222 HB3 -0.06 -0.04 -0.06 -0.04 2.97 2.77 1t3iA1 ASP 223 H -0.12 0.36 0.38 -0.55 8.40 8.47 1t3iA1 ASP 223 HA -0.37 0.07 0.68 -0.75 4.63 4.25 1t3iA1 ASP 223 HB2 -0.84 0.07 0.24 -0.04 2.71 2.13 1t3iA1 ASP 223 HB3 -1.36 -0.03 0.14 -0.04 2.70 1.41 1t3iA1 TRP 224 H 0.07 0.41 0.33 -0.55 7.97 8.23 1t3iA1 TRP 224 HA -0.14 0.39 0.89 -0.75 4.62 5.00 1t3iA1 TRP 224 HB2 -0.09 -0.15 0.06 -0.04 3.23 3.00 1t3iA1 TRP 224 HB3 -0.07 0.02 0.12 -0.04 3.23 3.26 1t3iA1 TRP 224 HD1 -0.20 0.04 0.05 -0.04 7.22 7.07 1t3iA1 TRP 224 HE1 -0.18 0.06 -0.11 -0.04 10.20 9.93 1t3iA1 TRP 224 HE3 -0.27 -0.05 -0.33 -0.04 7.59 6.90 1t3iA1 TRP 224 HZ2 -0.99 0.10 -0.08 -0.04 7.44 6.43 1t3iA1 TRP 224 HZ3 -0.75 -0.01 -0.25 -0.04 7.13 6.07 1t3iA1 TRP 224 HH2 -2.94 0.11 -0.09 -0.04 7.19 4.23 1t3iA1 LEU 225 H 0.33 0.61 0.38 -0.55 8.37 9.14 1t3iA1 LEU 225 HA 0.15 0.27 0.91 -0.75 4.35 4.91 1t3iA1 LEU 225 HB2 0.18 0.04 -0.11 -0.04 1.64 1.71 1t3iA1 LEU 225 HB3 0.34 -0.01 0.01 -0.04 1.64 1.93 1t3iA1 LEU 225 HG 0.08 -0.03 0.10 -0.04 1.64 1.75 1t3iA1 LEU 225 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.84 1t3iA1 LEU 225 HD23 0.17 -0.00 -0.34 -0.04 0.89 0.68 1t3iA1 VAL 226 H 0.05 0.34 0.44 -0.55 8.24 8.52 1t3iA1 VAL 226 HA -0.08 0.43 1.20 -0.75 4.13 4.93 1t3iA1 VAL 226 HB -0.07 -0.02 0.16 -0.04 2.12 2.15 1t3iA1 VAL 226 HG13 0.01 0.02 -0.22 -0.04 0.97 0.74 1t3iA1 VAL 226 HG23 -0.01 -0.02 -0.02 -0.04 0.95 0.86 1t3iA1 ALA 227 H -0.45 0.57 0.35 -0.55 8.40 8.32 1t3iA1 ALA 227 HA -0.17 -0.01 0.54 -0.75 4.34 3.94 1t3iA1 ALA 227 HB3 -0.52 0.07 -0.14 -0.04 1.41 0.77 1t3iA1 SER 228 H -0.14 0.30 0.19 -0.55 8.46 8.27 1t3iA1 SER 228 HA -0.05 0.10 1.12 -0.75 4.49 4.91 1t3iA1 SER 228 HB2 -0.18 0.11 0.19 -0.04 3.95 4.03 1t3iA1 SER 228 HB3 -0.22 0.04 0.08 -0.04 3.93 3.79 1t3iA1 GLY 229 H 0.07 0.50 0.41 -0.55 8.43 8.86 1t3iA1 GLY 229 HA2 0.08 0.08 0.35 -0.51 4.01 4.02 1t3iA1 GLY 229 HA3 0.10 0.23 0.31 -0.51 4.01 4.14 1t3iA1 HIS 230 H 0.14 0.01 -0.10 -0.55 8.41 7.92 1t3iA1 HIS 230 HA 0.06 0.54 0.24 -0.75 4.63 4.71 1t3iA1 HIS 230 HB2 0.05 0.06 0.07 -0.04 3.26 3.40 1t3iA1 HIS 230 HB3 0.05 -0.07 0.02 -0.04 3.20 3.16 1t3iA1 HIS 230 HD2 0.03 -0.10 0.09 -0.04 6.97 6.95 1t3iA1 HIS 230 HE1 0.05 0.38 0.10 -0.04 7.75 8.24 1t3iA1 LYS 231 H -0.32 0.18 -0.51 -0.55 8.42 7.22 1t3iA1 LYS 231 HA -0.07 0.03 0.72 -0.75 4.32 4.24 1t3iA1 LYS 231 HB2 -0.22 0.03 0.09 -0.04 1.87 1.74 1t3iA1 LYS 231 HB3 -0.14 0.09 0.09 -0.04 1.79 1.78 1t3iA1 LYS 231 HG2 -0.12 0.14 -0.26 -0.04 1.46 1.18 1t3iA1 LYS 231 HG3 -0.85 -0.17 -0.12 -0.04 1.46 0.28 1t3iA1 LYS 231 HD2 -0.20 -0.22 0.04 -0.04 1.69 1.27 1t3iA1 LYS 231 HD3 -0.08 0.09 -0.05 -0.04 1.68 1.60 1t3iA1 LYS 231 HE2 0.04 0.44 0.01 -0.04 2.99 3.44 1t3iA1 LYS 231 HE3 0.05 -0.05 0.01 -0.04 2.99 2.95 1t3iA1 MET 232 H 0.02 0.41 -0.29 -0.55 8.47 8.06 1t3iA1 MET 232 HA 0.20 0.22 0.93 -0.75 4.52 5.11 1t3iA1 MET 232 HB2 0.15 0.05 0.11 -0.04 2.15 2.42 1t3iA1 MET 232 HB3 0.10 -0.03 -0.14 -0.04 2.03 1.92 1t3iA1 MET 232 HG2 0.06 0.03 0.08 -0.04 2.63 2.76 1t3iA1 MET 232 HG3 0.07 0.02 0.06 -0.04 2.56 2.67 1t3iA1 MET 232 HE3 -0.21 0.02 -0.08 -0.04 2.10 1.79 1t3iA1 CYS 233 H 0.23 0.15 -0.30 -0.55 8.50 8.04 1t3iA1 CYS 233 HA 0.22 0.15 0.17 -0.75 4.58 4.36 1t3iA1 CYS 233 HB2 0.20 0.20 -0.01 -0.04 2.97 3.32 1t3iA1 CYS 233 HB3 0.12 -0.10 0.26 -0.04 2.97 3.20 1t3iA1 ALA 234 H 0.10 0.34 -0.32 -0.55 8.40 7.98 1t3iA1 ALA 234 HA 0.04 0.16 0.75 -0.75 4.34 4.53 1t3iA1 ALA 234 HB3 0.05 -0.03 -0.05 -0.04 1.41 1.34 1t3iA1 PRO 235 HA 0.07 0.07 0.47 -0.51 4.44 4.53 1t3iA1 PRO 235 HB2 0.05 0.13 0.08 -0.04 2.28 2.51 1t3iA1 PRO 235 HB3 0.05 -0.00 0.07 -0.04 2.02 2.10 1t3iA1 PRO 235 HG2 0.03 0.03 0.01 -0.04 2.03 2.06 1t3iA1 PRO 235 HG3 0.03 -0.00 0.05 -0.04 2.03 2.06 1t3iA1 PRO 235 HD2 0.02 0.08 0.06 -0.04 3.68 3.80 1t3iA1 PRO 235 HD3 0.02 0.13 0.06 -0.04 3.65 3.82 1t3iA1 THR 236 H 0.06 0.09 0.17 -0.55 8.28 8.04 1t3iA1 THR 236 HA 0.11 -0.01 0.59 -0.75 4.39 4.33 1t3iA1 THR 236 HB -0.03 -0.05 0.13 -0.04 4.32 4.33 1t3iA1 THR 236 HG23 -0.10 0.02 0.08 -0.04 1.22 1.17 1t3iA1 GLY 237 H 0.06 0.10 0.19 -0.55 8.43 8.23 1t3iA1 GLY 237 HA2 0.05 -0.05 0.39 -0.51 4.01 3.89 1t3iA1 GLY 237 HA3 0.05 0.15 0.70 -0.51 4.01 4.41 1t3iA1 ILE 238 H 0.09 0.11 -0.08 -0.55 8.25 7.82 1t3iA1 ILE 238 HA 0.09 0.31 0.96 -0.75 4.18 4.77 1t3iA1 ILE 238 HB 0.02 -0.03 -0.29 -0.04 1.89 1.55 1t3iA1 ILE 238 HG12 -0.06 -0.01 -0.15 -0.04 1.49 1.23 1t3iA1 ILE 238 HG13 0.10 -0.02 -0.21 -0.04 1.21 1.04 1t3iA1 ILE 238 HG23 0.06 0.04 -0.10 -0.04 0.93 0.88 1t3iA1 ILE 238 HD13 -0.05 0.03 0.10 -0.04 0.88 0.93 1t3iA1 GLY 239 H 0.15 0.77 0.19 -0.55 8.43 9.00 1t3iA1 GLY 239 HA2 0.11 -0.02 0.62 -0.51 4.01 4.22 1t3iA1 GLY 239 HA3 0.06 -0.19 0.15 -0.51 4.01 3.53 1t3iA1 PHE 240 H -0.25 0.45 0.26 -0.55 8.34 8.25 1t3iA1 PHE 240 HA 0.13 0.22 0.75 -0.75 4.62 4.96 1t3iA1 PHE 240 HB2 0.12 0.11 -0.02 -0.04 3.15 3.31 1t3iA1 PHE 240 HB3 0.23 0.05 -0.29 -0.04 3.06 3.00 1t3iA1 PHE 240 HD2 0.12 0.03 -0.45 -0.04 7.28 6.94 1t3iA1 PHE 240 HE2 0.12 0.03 -0.23 -0.04 7.38 7.25 1t3iA1 PHE 240 HZ 0.20 0.05 -0.17 -0.04 7.32 7.35 1t3iA1 LEU 241 H 0.24 0.80 0.38 -0.55 8.37 9.24 1t3iA1 LEU 241 HA 0.11 0.14 1.07 -0.75 4.35 4.91 1t3iA1 LEU 241 HB2 0.01 -0.12 0.05 -0.04 1.64 1.54 1t3iA1 LEU 241 HB3 0.03 0.05 0.15 -0.04 1.64 1.83 1t3iA1 LEU 241 HG 0.05 0.04 -0.43 -0.04 1.64 1.26 1t3iA1 LEU 241 HD13 0.05 0.01 0.02 -0.04 0.93 0.96 1t3iA1 LEU 241 HD23 -0.16 0.01 -0.07 -0.04 0.89 0.62 1t3iA1 TYR 242 H 0.29 0.68 0.43 -0.55 8.29 9.14 1t3iA1 TYR 242 HA 0.12 0.39 1.02 -0.75 4.56 5.33 1t3iA1 TYR 242 HB2 0.21 -0.01 -0.01 -0.04 3.06 3.20 1t3iA1 TYR 242 HB3 0.17 -0.08 0.15 -0.04 2.98 3.18 1t3iA1 TYR 242 HD2 0.04 -0.05 -0.21 -0.04 7.15 6.90 1t3iA1 TYR 242 HE2 -0.04 0.06 -0.18 -0.04 6.85 6.65 1t3iA1 GLY 243 H -0.51 0.60 0.26 -0.55 8.43 8.24 1t3iA1 GLY 243 HA2 -0.55 0.30 0.91 -0.51 4.01 4.17 1t3iA1 GLY 243 HA3 -0.15 0.02 0.31 -0.51 4.01 3.68 1t3iA1 LYS 244 H -0.61 0.57 0.29 -0.55 8.42 8.12 1t3iA1 LYS 244 HA -0.21 -0.01 0.51 -0.75 4.32 3.85 1t3iA1 LYS 244 HB2 -0.35 0.01 0.24 -0.04 1.87 1.73 1t3iA1 LYS 244 HB3 -0.17 -0.09 0.09 -0.04 1.79 1.58 1t3iA1 LYS 244 HG2 -0.06 -0.05 0.08 -0.04 1.46 1.40 1t3iA1 LYS 244 HG3 -0.23 0.16 0.19 -0.04 1.46 1.54 1t3iA1 LYS 244 HD2 -0.27 -0.01 0.06 -0.04 1.69 1.43 1t3iA1 LYS 244 HD3 -0.16 -0.05 0.04 -0.04 1.68 1.47 1t3iA1 LYS 244 HE2 -0.05 -0.07 -0.04 -0.04 2.99 2.79 1t3iA1 LYS 244 HE3 -0.06 0.23 -0.26 -0.04 2.99 2.86 1t3iA1 GLU 245 H -0.07 0.10 0.23 -0.55 8.60 8.31 1t3iA1 GLU 245 HA -0.03 0.16 0.31 -0.75 4.29 3.98 1t3iA1 GLU 245 HB2 -0.01 -0.03 0.12 -0.04 2.09 2.13 1t3iA1 GLU 245 HB3 -0.01 -0.01 0.08 -0.04 1.99 2.00 1t3iA1 GLU 245 HG2 0.01 0.03 -0.14 -0.04 2.34 2.20 1t3iA1 GLU 245 HG3 0.01 0.05 -0.05 -0.04 2.34 2.31 1t3iA1 GLU 246 H -0.05 0.07 -0.16 -0.55 8.60 7.91 1t3iA1 GLU 246 HA 0.01 0.09 0.37 -0.75 4.29 4.01 1t3iA1 ILE 247 H -0.10 0.13 -0.31 -0.55 8.25 7.42 1t3iA1 ILE 247 HA 0.06 0.12 0.47 -0.75 4.18 4.08 1t3iA1 ILE 247 HB -0.30 0.07 0.12 -0.04 1.89 1.75 1t3iA1 ILE 247 HG12 -0.17 0.07 0.00 -0.04 1.49 1.36 1t3iA1 ILE 247 HG13 -0.22 -0.13 0.03 -0.04 1.21 0.85 1t3iA1 ILE 247 HG23 -0.09 0.01 -0.11 -0.04 0.93 0.70 1t3iA1 ILE 247 HD13 -0.75 0.01 0.08 -0.04 0.88 0.18 1t3iA1 LEU 248 H 0.01 0.46 -0.11 -0.55 8.37 8.18 1t3iA1 LEU 248 HA 0.23 0.04 0.33 -0.75 4.35 4.19 1t3iA1 LEU 248 HB2 0.10 0.04 0.02 -0.04 1.64 1.76 1t3iA1 LEU 248 HB3 0.31 -0.00 -0.05 -0.04 1.64 1.85 1t3iA1 LEU 248 HG -0.05 0.00 -0.21 -0.04 1.64 1.34 1t3iA1 LEU 248 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.79 1t3iA1 LEU 248 HD23 -0.06 -0.02 -0.12 -0.04 0.89 0.65 1t3iA1 GLU 249 H 0.10 0.49 -0.26 -0.55 8.60 8.38 1t3iA1 GLU 249 HA 0.11 -0.01 0.37 -0.75 4.29 4.02 1t3iA1 GLU 249 HB2 0.06 -0.04 0.07 -0.04 2.09 2.13 1t3iA1 GLU 249 HB3 0.06 0.08 0.10 -0.04 1.99 2.20 1t3iA1 GLU 249 HG2 0.04 -0.09 -0.03 -0.04 2.34 2.21 1t3iA1 GLU 249 HG3 0.05 0.06 -0.16 -0.04 2.34 2.26 1t3iA1 ALA 250 H 0.13 0.26 -0.30 -0.55 8.40 7.95 1t3iA1 ALA 250 HA 0.10 0.02 0.50 -0.75 4.34 4.21 1t3iA1 ALA 250 HB3 0.13 -0.02 0.08 -0.04 1.41 1.56 1t3iA1 MET 251 H 0.28 0.27 -0.23 -0.55 8.47 8.24 1t3iA1 MET 251 HA 0.27 0.06 0.40 -0.75 4.52 4.49 1t3iA1 MET 251 HB2 0.48 0.02 0.05 -0.04 2.15 2.66 1t3iA1 MET 251 HB3 0.41 0.04 -0.13 -0.04 2.03 2.30 1t3iA1 MET 251 HG2 0.55 -0.03 -0.12 -0.04 2.63 2.99 1t3iA1 MET 251 HG3 0.49 0.13 -0.02 -0.04 2.56 3.12 1t3iA1 MET 251 HE3 -0.05 -0.02 -0.12 -0.04 2.10 1.86 1t3iA1 PRO 252 HA 0.12 0.09 0.50 -0.51 4.44 4.64 1t3iA1 PRO 252 HB2 0.15 0.05 0.06 -0.04 2.28 2.51 1t3iA1 PRO 252 HB3 0.11 -0.03 0.12 -0.04 2.02 2.18 1t3iA1 PRO 252 HG2 0.19 -0.01 0.08 -0.04 2.03 2.24 1t3iA1 PRO 252 HG3 0.11 0.02 0.12 -0.04 2.03 2.23 1t3iA1 PRO 252 HD2 0.20 0.06 0.13 -0.04 3.68 4.03 1t3iA1 PRO 252 HD3 0.13 0.15 0.21 -0.04 3.65 4.11 1t3iA1 PRO 253 HA -0.10 0.02 0.35 -0.51 4.44 4.20 1t3iA1 PRO 253 HB2 0.11 0.05 -0.10 -0.04 2.28 2.30 1t3iA1 PRO 253 HB3 -0.04 0.09 0.09 -0.04 2.02 2.12 1t3iA1 PRO 253 HG2 0.23 0.01 -0.02 -0.04 2.03 2.20 1t3iA1 PRO 253 HG3 0.25 -0.04 0.03 -0.04 2.03 2.22 1t3iA1 PRO 253 HD2 0.12 0.05 0.21 -0.04 3.68 4.01 1t3iA1 PRO 253 HD3 0.04 0.15 0.16 -0.04 3.65 3.95 1t3iA1 PHE 254 H 0.39 0.08 0.09 -0.55 8.34 8.35 1t3iA1 PHE 254 HA 0.19 0.22 0.78 -0.75 4.62 5.06 1t3iA1 PHE 254 HB2 0.22 0.09 0.04 -0.04 3.15 3.46 1t3iA1 PHE 254 HB3 0.13 -0.13 0.23 -0.04 3.06 3.25 1t3iA1 PHE 254 HD2 -0.06 0.05 0.01 -0.04 7.28 7.23 1t3iA1 PHE 254 HE2 -0.20 -0.04 -0.09 -0.04 7.38 7.01 1t3iA1 PHE 254 HZ -0.38 -0.05 -0.08 -0.04 7.32 6.77 1t3iA1 PHE 255 H 0.18 0.08 0.13 -0.55 8.34 8.18 1t3iA1 PHE 255 HA -0.30 0.07 0.54 -0.75 4.62 4.17 1t3iA1 PHE 255 HB2 -0.04 0.00 0.08 -0.04 3.15 3.15 1t3iA1 PHE 255 HB3 -0.11 0.04 -0.07 -0.04 3.06 2.87 1t3iA1 PHE 255 HD2 -0.60 0.04 -0.11 -0.04 7.28 6.57 1t3iA1 PHE 255 HE2 -0.48 -0.02 -0.03 -0.04 7.38 6.81 1t3iA1 PHE 255 HZ -0.13 -0.07 -0.01 -0.04 7.32 7.07 1t3iA1 GLY 256 H -0.10 0.13 0.17 -0.55 8.43 8.08 1t3iA1 GLY 256 HA2 -0.11 0.24 0.83 -0.51 4.01 4.46 1t3iA1 GLY 256 HA3 -0.18 0.03 0.23 -0.51 4.01 3.59 1t3iA1 GLY 257 H -0.18 0.27 0.10 -0.55 8.43 8.08 1t3iA1 GLY 257 HA2 -0.12 0.02 0.24 -0.51 4.01 3.64 1t3iA1 GLY 257 HA3 -0.08 0.15 0.73 -0.51 4.01 4.31 1t3iA1 GLY 258 H -0.05 0.12 0.14 -0.55 8.43 8.10 1t3iA1 GLY 258 HA2 -0.05 0.07 0.41 -0.51 4.01 3.93 1t3iA1 GLY 258 HA3 -0.03 0.04 0.37 -0.51 4.01 3.87 1t3iA1 GLU 259 H -0.03 0.13 0.15 -0.55 8.60 8.31 1t3iA1 GLU 259 HA -0.02 0.02 0.41 -0.75 4.29 3.95 1t3iA1 GLU 259 HB2 0.04 0.30 0.12 -0.04 2.09 2.51 1t3iA1 GLU 259 HB3 0.02 0.02 0.09 -0.04 1.99 2.09 1t3iA1 GLU 259 HG2 -0.01 -0.24 -0.58 -0.04 2.34 1.46 1t3iA1 GLU 259 HG3 -0.00 0.09 -0.29 -0.04 2.34 2.10 1t3iA1 MET 260 H 0.01 0.26 -0.56 -0.55 8.47 7.63 1t3iA1 MET 260 HA 0.08 0.30 0.74 -0.75 4.52 4.88 1t3iA1 MET 260 HB2 0.03 0.14 0.09 -0.04 2.15 2.37 1t3iA1 MET 260 HB3 0.07 0.10 -0.36 -0.04 2.03 1.79 1t3iA1 MET 260 HG2 0.03 0.06 -0.20 -0.04 2.63 2.48 1t3iA1 MET 260 HG3 -0.01 0.07 -0.16 -0.04 2.56 2.42 1t3iA1 MET 260 HE3 0.04 0.05 0.02 -0.04 2.10 2.16 1t3iA1 ILE 261 H 0.00 -0.06 -0.21 -0.55 8.25 7.44 1t3iA1 ILE 261 HA 0.10 0.20 0.90 -0.75 4.18 4.63 1t3iA1 ILE 261 HB 0.07 0.02 -0.00 -0.04 1.89 1.93 1t3iA1 ILE 261 HG12 -0.05 -0.03 -0.15 -0.04 1.49 1.22 1t3iA1 ILE 261 HG13 -0.02 -0.13 -0.04 -0.04 1.21 0.98 1t3iA1 ILE 261 HG23 -0.04 0.03 -0.08 -0.04 0.93 0.80 1t3iA1 ILE 261 HD13 -0.04 -0.01 -0.55 -0.04 0.88 0.24 1t3iA1 ALA 262 H 0.09 0.53 0.12 -0.55 8.40 8.60 1t3iA1 ALA 262 HA 0.02 0.14 0.69 -0.75 4.34 4.44 1t3iA1 ALA 262 HB3 0.05 0.01 -0.16 -0.04 1.41 1.27 1t3iA1 GLU 263 H 0.06 0.21 0.25 -0.55 8.60 8.57 1t3iA1 GLU 263 HA -0.12 0.18 0.73 -0.75 4.29 4.33 1t3iA1 GLU 263 HB2 0.11 -0.05 -0.01 -0.04 2.09 2.10 1t3iA1 GLU 263 HB3 -0.24 0.02 -0.06 -0.04 1.99 1.67 1t3iA1 GLU 263 HG2 -0.08 0.08 0.03 -0.04 2.34 2.33 1t3iA1 GLU 263 HG3 0.02 -0.01 -0.31 -0.04 2.34 2.00 1t3iA1 VAL 264 H -0.35 0.26 0.15 -0.55 8.24 7.75 1t3iA1 VAL 264 HA -0.03 0.19 1.11 -0.75 4.13 4.64 1t3iA1 VAL 264 HB -0.18 -0.04 0.06 -0.04 2.12 1.91 1t3iA1 VAL 264 HG13 -0.08 0.01 -0.12 -0.04 0.97 0.75 1t3iA1 VAL 264 HG23 -0.04 -0.02 -0.22 -0.04 0.95 0.63 1t3iA1 PHE 265 H 0.05 0.79 0.37 -0.55 8.34 9.00 1t3iA1 PHE 265 HA -0.23 0.16 0.85 -0.75 4.62 4.64 1t3iA1 PHE 265 HB2 -0.18 -0.05 0.08 -0.04 3.15 2.96 1t3iA1 PHE 265 HB3 -0.02 -0.10 0.17 -0.04 3.06 3.07 1t3iA1 PHE 265 HD2 -0.33 0.07 -0.10 -0.04 7.28 6.87 1t3iA1 PHE 265 HE2 -0.05 0.00 -0.12 -0.04 7.38 7.17 1t3iA1 PHE 265 HZ 0.01 0.02 -0.08 -0.04 7.32 7.22 1t3iA1 PHE 266 H 0.10 0.14 0.16 -0.55 8.34 8.18 1t3iA1 PHE 266 HA 0.07 0.12 0.45 -0.75 4.62 4.51 1t3iA1 PHE 266 HB2 0.09 -0.04 0.14 -0.04 3.15 3.30 1t3iA1 PHE 266 HB3 0.06 0.05 0.04 -0.04 3.06 3.17 1t3iA1 PHE 266 HD2 0.05 0.01 0.05 -0.04 7.28 7.35 1t3iA1 PHE 266 HE2 0.02 0.01 0.00 -0.04 7.38 7.37 1t3iA1 PHE 266 HZ 0.01 0.00 -0.00 -0.04 7.32 7.29 1t3iA1 ASP 267 H 0.29 -0.03 -0.12 -0.55 8.40 7.99 1t3iA1 ASP 267 HA 0.18 0.25 0.76 -0.75 4.63 5.07 1t3iA1 ASP 267 HB2 0.11 0.05 0.09 -0.04 2.71 2.92 1t3iA1 ASP 267 HB3 0.15 -0.04 0.02 -0.04 2.70 2.79 1t3iA1 HIS 268 H 0.20 0.11 -0.17 -0.55 8.41 8.01 1t3iA1 HIS 268 HA 0.14 0.15 0.42 -0.75 4.63 4.59 1t3iA1 HIS 268 HB2 -0.06 0.06 0.14 -0.04 3.26 3.36 1t3iA1 HIS 268 HB3 -0.01 0.13 -0.27 -0.04 3.20 3.01 1t3iA1 HIS 268 HD2 -0.07 0.13 -0.24 -0.04 6.97 6.73 1t3iA1 HIS 268 HE1 -1.02 -0.02 -0.10 -0.04 7.75 6.57 1t3iA1 PHE 269 H -0.10 0.32 0.21 -0.55 8.34 8.23 1t3iA1 PHE 269 HA -0.04 0.14 0.97 -0.75 4.62 4.93 1t3iA1 PHE 269 HB2 -0.01 0.07 0.16 -0.04 3.15 3.33 1t3iA1 PHE 269 HB3 0.00 -0.02 -0.07 -0.04 3.06 2.93 1t3iA1 PHE 269 HD2 0.04 0.03 -0.25 -0.04 7.28 7.05 1t3iA1 PHE 269 HE2 0.04 0.04 -0.09 -0.04 7.38 7.33 1t3iA1 PHE 269 HZ 0.05 0.08 -0.06 -0.04 7.32 7.34 1t3iA1 THR 270 H 0.16 0.56 0.40 -0.55 8.28 8.86 1t3iA1 THR 270 HA -0.05 0.21 0.94 -0.75 4.39 4.73 1t3iA1 THR 270 HB 0.06 0.12 0.10 -0.04 4.32 4.56 1t3iA1 THR 270 HG23 0.14 0.01 -0.11 -0.04 1.22 1.22 1t3iA1 THR 271 H 0.04 0.17 0.17 -0.55 8.28 8.12 1t3iA1 THR 271 HA 0.19 0.12 0.80 -0.75 4.39 4.74 1t3iA1 THR 271 HB 0.16 -0.03 0.10 -0.04 4.32 4.51 1t3iA1 THR 271 HG23 0.02 0.00 0.04 -0.04 1.22 1.24 1t3iA1 GLY 272 H 0.07 0.73 0.16 -0.55 8.43 8.85 1t3iA1 GLY 272 HA2 0.06 -0.00 0.35 -0.51 4.01 3.91 1t3iA1 GLY 272 HA3 0.08 0.11 0.03 -0.51 4.01 3.72 1t3iA1 GLU 273 H 0.10 0.06 0.08 -0.55 8.60 8.30 1t3iA1 GLU 273 HA 0.04 0.16 0.50 -0.75 4.29 4.24 1t3iA1 GLU 273 HB2 0.12 -0.00 0.06 -0.04 2.09 2.22 1t3iA1 GLU 273 HB3 0.05 0.00 0.13 -0.04 1.99 2.14 1t3iA1 GLU 273 HG2 0.06 -0.03 0.05 -0.04 2.34 2.38 1t3iA1 GLU 273 HG3 0.05 -0.01 0.04 -0.04 2.34 2.38 1t3iA1 LEU 274 H 0.03 0.12 0.14 -0.55 8.37 8.10 1t3iA1 LEU 274 HA 0.01 -0.01 0.40 -0.75 4.35 3.99 1t3iA1 LEU 274 HB2 0.01 -0.08 0.10 -0.04 1.64 1.63 1t3iA1 LEU 274 HB3 0.03 0.21 0.09 -0.04 1.64 1.93 1t3iA1 LEU 274 HG 0.06 0.01 0.01 -0.04 1.64 1.68 1t3iA1 LEU 274 HD13 0.07 -0.00 -0.06 -0.04 0.93 0.90 1t3iA1 LEU 274 HD23 0.23 0.05 -0.14 -0.04 0.89 0.99 1t3iA1 PRO 275 HA 0.03 0.07 0.38 -0.51 4.44 4.42 1t3iA1 PRO 275 HB2 -0.08 0.01 0.10 -0.04 2.28 2.28 1t3iA1 PRO 275 HB3 -0.08 0.15 0.09 -0.04 2.02 2.14 1t3iA1 PRO 275 HG2 -0.31 -0.00 0.01 -0.04 2.03 1.69 1t3iA1 PRO 275 HG3 -0.21 0.07 0.11 -0.04 2.03 1.95 1t3iA1 PRO 275 HD2 -0.81 0.08 0.38 -0.04 3.68 3.28 1t3iA1 PRO 275 HD3 -0.21 0.02 0.12 -0.04 3.65 3.54 1t3iA1 HIS 276 H -0.69 0.24 -0.08 -0.55 8.41 7.34 1t3iA1 HIS 276 HA 0.08 -0.00 0.38 -0.75 4.63 4.34 1t3iA1 HIS 276 HB2 0.04 0.09 -0.00 -0.04 3.26 3.35 1t3iA1 HIS 276 HB3 0.05 0.18 0.14 -0.04 3.20 3.53 1t3iA1 HIS 276 HD2 0.04 -0.01 -0.09 -0.04 6.97 6.86 1t3iA1 HIS 276 HE1 0.09 -0.04 0.03 -0.04 7.75 7.79 1t3iA1 LYS 277 H 0.03 0.23 -0.57 -0.55 8.42 7.55 1t3iA1 LYS 277 HA -0.03 0.11 0.35 -0.75 4.32 3.99 1t3iA1 LYS 277 HB2 -0.08 0.22 -0.25 -0.04 1.87 1.72 1t3iA1 LYS 277 HB3 -0.20 -0.13 -0.18 -0.04 1.79 1.24 1t3iA1 LYS 277 HG2 -0.94 -0.06 -0.32 -0.04 1.46 0.10 1t3iA1 LYS 277 HG3 -0.22 -0.04 -0.01 -0.04 1.46 1.15 1t3iA1 LYS 277 HD2 -0.10 -0.04 -0.07 -0.04 1.69 1.43 1t3iA1 LYS 277 HD3 -0.30 -0.05 -0.14 -0.04 1.68 1.15 1t3iA1 LYS 277 HE2 -0.36 -0.01 -0.20 -0.04 2.99 2.38 1t3iA1 LYS 277 HE3 -0.10 -0.15 -0.03 -0.04 2.99 2.67 1t3iA1 PHE 278 H 0.12 0.48 -0.29 -0.55 8.34 8.10 1t3iA1 PHE 278 HA 0.10 0.13 0.86 -0.75 4.62 4.96 1t3iA1 PHE 278 HB2 0.05 0.06 0.04 -0.04 3.15 3.25 1t3iA1 PHE 278 HB3 0.06 -0.11 0.15 -0.04 3.06 3.12 1t3iA1 PHE 278 HD2 0.09 -0.10 -0.02 -0.04 7.28 7.22 1t3iA1 PHE 278 HE2 0.11 0.15 -0.13 -0.04 7.38 7.47 1t3iA1 PHE 278 HZ 0.13 0.22 -0.21 -0.04 7.32 7.42 1t3iA1 GLU 279 H 0.14 0.66 -0.29 -0.55 8.60 8.57 1t3iA1 GLU 279 HA 0.16 0.08 0.92 -0.75 4.29 4.69 1t3iA1 GLU 279 HB2 0.20 0.04 0.12 -0.04 2.09 2.40 1t3iA1 GLU 279 HB3 0.20 -0.03 -0.02 -0.04 1.99 2.10 1t3iA1 GLU 279 HG2 0.20 0.10 -0.02 -0.04 2.34 2.58 1t3iA1 GLU 279 HG3 0.17 -0.01 -0.36 -0.04 2.34 2.10 1t3iA1 ALA 280 H 0.16 0.10 -0.03 -0.55 8.40 8.08 1t3iA1 ALA 280 HA 0.07 0.25 0.69 -0.75 4.34 4.60 1t3iA1 ALA 280 HB3 0.13 0.01 -0.30 -0.04 1.41 1.20 1t3iA1 GLY 281 H 0.03 0.68 0.09 -0.55 8.43 8.68 1t3iA1 GLY 281 HA2 0.01 -0.13 0.29 -0.51 4.01 3.66 1t3iA1 GLY 281 HA3 0.03 0.09 0.46 -0.51 4.01 4.08 1t3iA1 THR 282 H 0.01 0.03 0.11 -0.55 8.28 7.88 1t3iA1 THR 282 HA -0.02 0.05 0.41 -0.75 4.39 4.08 1t3iA1 THR 282 HB 0.01 -0.01 0.13 -0.04 4.32 4.41 1t3iA1 THR 282 HG23 -0.02 0.03 0.03 -0.04 1.22 1.22 1t3iA1 PRO 283 HA 0.07 0.19 0.46 -0.51 4.44 4.66 1t3iA1 PRO 283 HB2 0.07 -0.05 -0.07 -0.04 2.28 2.20 1t3iA1 PRO 283 HB3 0.14 0.14 0.02 -0.04 2.02 2.29 1t3iA1 PRO 283 HG2 -0.43 -0.11 -0.00 -0.04 2.03 1.44 1t3iA1 PRO 283 HG3 -0.46 0.10 0.04 -0.04 2.03 1.66 1t3iA1 PRO 283 HD2 -0.12 -0.06 0.24 -0.04 3.68 3.69 1t3iA1 PRO 283 HD3 -0.04 0.31 0.17 -0.04 3.65 4.05 1t3iA1 ALA 284 H 0.06 0.22 0.02 -0.55 8.40 8.16 1t3iA1 ALA 284 HA 0.02 0.12 0.59 -0.75 4.34 4.33 1t3iA1 ALA 284 HB3 0.03 0.02 0.16 -0.04 1.41 1.58 1t3iA1 ILE 285 H -0.08 0.58 -0.25 -0.55 8.25 7.94 1t3iA1 ILE 285 HA -0.09 0.07 0.27 -0.75 4.18 3.67 1t3iA1 ILE 285 HB -0.16 -0.07 0.10 -0.04 1.89 1.72 1t3iA1 ILE 285 HG12 -0.49 0.01 0.01 -0.04 1.49 0.98 1t3iA1 ILE 285 HG13 -0.17 0.22 0.00 -0.04 1.21 1.23 1t3iA1 ILE 285 HG23 -0.30 0.03 -0.12 -0.04 0.93 0.49 1t3iA1 ILE 285 HD13 -0.05 0.01 0.07 -0.04 0.88 0.86 1t3iA1 ALA 286 H -0.25 0.15 -0.06 -0.55 8.40 7.70 1t3iA1 ALA 286 HA -0.81 0.11 0.42 -0.75 4.34 3.31 1t3iA1 ALA 286 HB3 -0.39 0.03 0.06 -0.04 1.41 1.06 1t3iA1 GLU 287 H -0.06 0.08 -0.32 -0.55 8.60 7.75 1t3iA1 GLU 287 HA -0.02 0.06 0.38 -0.75 4.29 3.96 1t3iA1 GLU 287 HB2 -0.01 0.10 0.00 -0.04 2.09 2.15 1t3iA1 GLU 287 HB3 0.01 0.04 -0.14 -0.04 1.99 1.86 1t3iA1 GLU 287 HG2 0.05 0.07 -0.00 -0.04 2.34 2.42 1t3iA1 GLU 287 HG3 0.05 0.03 -0.02 -0.04 2.34 2.36 1t3iA1 ALA 288 H -0.09 0.57 -0.17 -0.55 8.40 8.16 1t3iA1 ALA 288 HA -0.22 0.01 0.44 -0.75 4.34 3.81 1t3iA1 ALA 288 HB3 -0.28 0.03 0.07 -0.04 1.41 1.19 1t3iA1 ILE 289 H -0.15 0.57 -0.05 -0.55 8.25 8.08 1t3iA1 ILE 289 HA -0.10 0.06 0.38 -0.75 4.18 3.77 1t3iA1 ILE 289 HB -0.23 0.07 0.11 -0.04 1.89 1.81 1t3iA1 ILE 289 HG23 -0.04 -0.00 -0.12 -0.04 0.93 0.73 1t3iA1 ALA 290 H -0.10 0.51 -0.27 -0.55 8.40 8.00 1t3iA1 ALA 290 HA -0.03 0.03 0.46 -0.75 4.34 4.04 1t3iA1 ALA 290 HB3 -0.02 0.03 0.11 -0.04 1.41 1.49 1t3iA1 LEU 291 H -0.06 0.48 -0.23 -0.55 8.37 8.01 1t3iA1 LEU 291 HA -0.01 0.01 0.46 -0.75 4.35 4.05 1t3iA1 LEU 291 HB2 -0.01 0.01 0.09 -0.04 1.64 1.69 1t3iA1 LEU 291 HB3 -0.08 0.21 0.18 -0.04 1.64 1.91 1t3iA1 LEU 291 HG -0.04 -0.01 -0.29 -0.04 1.64 1.26 1t3iA1 LEU 291 HD13 0.06 -0.02 -0.01 -0.04 0.93 0.92 1t3iA1 LEU 291 HD23 0.10 -0.02 -0.15 -0.04 0.89 0.78 1t3iA1 GLY 292 H -0.08 0.50 -0.24 -0.55 8.43 8.07 1t3iA1 GLY 292 HA2 -0.07 -0.01 0.43 -0.51 4.01 3.85 1t3iA1 GLY 292 HA3 -0.06 0.09 0.31 -0.51 4.01 3.84 1t3iA1 ALA 293 H -0.04 0.39 -0.25 -0.55 8.40 7.96 1t3iA1 ALA 293 HA -0.00 0.02 0.44 -0.75 4.34 4.04 1t3iA1 ALA 293 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 1t3iA1 ALA 294 H -0.02 0.49 -0.17 -0.55 8.40 8.16 1t3iA1 ALA 294 HA 0.04 -0.03 0.45 -0.75 4.34 4.05 1t3iA1 ALA 294 HB3 0.02 0.10 0.04 -0.04 1.41 1.52 1t3iA1 VAL 295 H -0.09 0.68 -0.06 -0.55 8.24 8.22 1t3iA1 VAL 295 HA -0.39 0.01 0.38 -0.75 4.13 3.39 1t3iA1 VAL 295 HB -0.13 0.10 0.11 -0.04 2.12 2.16 1t3iA1 VAL 295 HG13 -0.19 0.00 -0.18 -0.04 0.97 0.57 1t3iA1 VAL 295 HG23 -0.39 0.02 -0.04 -0.04 0.95 0.51 1t3iA1 ASP 296 H -0.02 0.57 -0.25 -0.55 8.40 8.14 1t3iA1 ASP 296 HA -0.00 -0.00 0.40 -0.75 4.63 4.27 1t3iA1 ASP 296 HB2 0.01 0.10 0.18 -0.04 2.71 2.97 1t3iA1 ASP 296 HB3 0.01 -0.06 -0.00 -0.04 2.70 2.60 1t3iA1 TYR 297 H 0.13 0.58 -0.22 -0.55 8.29 8.23 1t3iA1 TYR 297 HA -0.02 -0.01 0.43 -0.75 4.56 4.20 1t3iA1 TYR 297 HB2 -0.02 0.01 0.14 -0.04 3.06 3.16 1t3iA1 TYR 297 HB3 0.02 0.17 0.23 -0.04 2.98 3.36 1t3iA1 TYR 297 HD2 0.04 0.03 -0.08 -0.04 7.15 7.09 1t3iA1 TYR 297 HE2 0.18 -0.02 -0.01 -0.04 6.85 6.96 1t3iA1 LEU 298 H 0.14 0.72 -0.01 -0.55 8.37 8.66 1t3iA1 LEU 298 HA -0.05 -0.01 0.41 -0.75 4.35 3.95 1t3iA1 LEU 298 HB2 0.07 0.09 0.13 -0.04 1.64 1.89 1t3iA1 LEU 298 HB3 0.21 -0.06 -0.01 -0.04 1.64 1.73 1t3iA1 LEU 298 HG 0.21 0.17 0.05 -0.04 1.64 2.03 1t3iA1 LEU 298 HD13 0.13 0.01 -0.03 -0.04 0.93 1.00 1t3iA1 LEU 298 HD23 0.30 -0.02 -0.02 -0.04 0.89 1.11 1t3iA1 THR 299 H 0.04 0.69 -0.13 -0.55 8.28 8.33 1t3iA1 THR 299 HA 0.09 -0.10 0.45 -0.75 4.39 4.08 1t3iA1 THR 299 HB 0.03 0.10 0.12 -0.04 4.32 4.52 1t3iA1 THR 299 HG23 0.04 -0.02 -0.03 -0.04 1.22 1.16 1t3iA1 ASP 300 H -0.08 0.51 -0.24 -0.55 8.40 8.04 1t3iA1 ASP 300 HA -0.07 -0.00 0.42 -0.75 4.63 4.22 1t3iA1 ASP 300 HB2 -0.09 -0.01 0.13 -0.04 2.71 2.70 1t3iA1 ASP 300 HB3 -0.22 0.17 0.20 -0.04 2.70 2.81 1t3iA1 LEU 301 H -0.23 0.35 -0.24 -0.55 8.37 7.70 1t3iA1 LEU 301 HA -0.19 0.02 0.51 -0.75 4.35 3.94 1t3iA1 LEU 301 HB2 -0.31 0.12 0.11 -0.04 1.64 1.52 1t3iA1 LEU 301 HB3 -0.29 -0.10 0.03 -0.04 1.64 1.24 1t3iA1 LEU 301 HG -0.67 0.19 0.05 -0.04 1.64 1.18 1t3iA1 LEU 301 HD13 -0.67 -0.03 -0.03 -0.04 0.93 0.15 1t3iA1 LEU 301 HD23 -0.28 -0.02 -0.03 -0.04 0.89 0.52 1t3iA1 GLY 302 H -0.08 0.45 -0.23 -0.55 8.43 8.03 1t3iA1 GLY 302 HA2 -0.02 0.06 0.43 -0.51 4.01 3.97 1t3iA1 GLY 302 HA3 -0.04 0.08 0.73 -0.51 4.01 4.27 1t3iA1 MET 303 H -0.00 0.21 0.15 -0.55 8.47 8.28 1t3iA1 MET 303 HA 0.06 0.14 0.39 -0.75 4.52 4.35 1t3iA1 MET 303 HB2 -0.07 -0.03 0.09 -0.04 2.15 2.10 1t3iA1 MET 303 HB3 -0.02 0.02 -0.16 -0.04 2.03 1.83 1t3iA1 MET 303 HG2 0.09 -0.01 -0.01 -0.04 2.63 2.66 1t3iA1 MET 303 HG3 -0.16 0.07 -0.06 -0.04 2.56 2.37 1t3iA1 MET 303 HE3 0.21 0.02 -0.44 -0.04 2.10 1.85 1t3iA1 GLU 304 H -0.02 0.12 -0.10 -0.55 8.60 8.04 1t3iA1 GLU 304 HA 0.02 0.10 0.48 -0.75 4.29 4.13 1t3iA1 ASN 305 H 0.00 0.15 -0.29 -0.55 8.53 7.84 1t3iA1 ASN 305 HA 0.03 0.01 0.45 -0.75 4.76 4.49 1t3iA1 ASN 305 HB2 -0.04 0.35 0.13 -0.04 2.88 3.28 1t3iA1 ASN 305 HB3 -0.03 -0.07 0.05 -0.04 2.79 2.70 1t3iA1 ASN 305 HD21 -0.03 -0.09 0.09 -0.04 7.03 6.95 1t3iA1 ASN 305 HD22 -0.06 0.67 0.29 -0.04 7.74 8.60 1t3iA1 ILE 306 H 0.02 0.54 -0.12 -0.55 8.25 8.15 1t3iA1 ILE 306 HA 0.11 -0.04 0.45 -0.75 4.18 3.95 1t3iA1 ILE 306 HB 0.11 0.11 0.17 -0.04 1.89 2.24 1t3iA1 ILE 306 HG12 -0.39 -0.12 0.04 -0.04 1.49 0.99 1t3iA1 ILE 306 HG13 -0.17 0.15 -0.03 -0.04 1.21 1.12 1t3iA1 ILE 306 HG23 0.36 0.01 -0.04 -0.04 0.93 1.21 1t3iA1 ILE 306 HD13 -0.21 -0.00 -0.02 -0.04 0.88 0.61 1t3iA1 HIS 307 H 0.20 0.65 -0.11 -0.55 8.41 8.61 1t3iA1 HIS 307 HA 0.15 0.03 0.47 -0.75 4.63 4.53 1t3iA1 HIS 307 HB2 0.08 0.20 0.28 -0.04 3.26 3.78 1t3iA1 HIS 307 HB3 0.02 0.03 0.26 -0.04 3.20 3.47 1t3iA1 HIS 307 HD2 0.22 0.04 0.02 -0.04 6.97 7.20 1t3iA1 HIS 307 HE1 0.05 -0.02 -0.01 -0.04 7.75 7.72 1t3iA1 ASN 308 H 0.10 0.65 -0.08 -0.55 8.53 8.65 1t3iA1 ASN 308 HA -0.10 0.00 0.45 -0.75 4.76 4.36 1t3iA1 ASN 308 HB2 0.06 0.08 0.21 -0.04 2.88 3.19 1t3iA1 ASN 308 HB3 0.03 -0.07 0.05 -0.04 2.79 2.77 1t3iA1 ASN 308 HD21 0.04 -0.06 -0.03 -0.04 7.03 6.94 1t3iA1 ASN 308 HD22 0.03 -0.03 -0.04 -0.04 7.74 7.66 1t3iA1 TYR 309 H 0.17 0.61 -0.14 -0.55 8.29 8.38 1t3iA1 TYR 309 HA 0.01 -0.01 0.52 -0.75 4.56 4.32 1t3iA1 TYR 309 HB2 0.02 0.02 0.20 -0.04 3.06 3.26 1t3iA1 TYR 309 HB3 0.06 0.18 0.23 -0.04 2.98 3.41 1t3iA1 TYR 309 HD2 0.06 0.05 0.10 -0.04 7.15 7.32 1t3iA1 TYR 309 HE2 0.03 0.10 0.07 -0.04 6.85 7.01 1t3iA1 GLU 310 H 0.07 0.65 -0.05 -0.55 8.60 8.72 1t3iA1 GLU 310 HA -0.16 -0.05 0.40 -0.75 4.29 3.72 1t3iA1 GLU 310 HB2 0.02 0.17 0.15 -0.04 2.09 2.39 1t3iA1 GLU 310 HB3 0.01 -0.09 0.03 -0.04 1.99 1.90 1t3iA1 GLU 310 HG2 0.19 -0.14 -0.08 -0.04 2.34 2.26 1t3iA1 GLU 310 HG3 0.25 0.46 0.06 -0.04 2.34 3.07 1t3iA1 VAL 311 H -0.16 0.61 -0.17 -0.55 8.24 7.97 1t3iA1 VAL 311 HA -0.08 0.04 0.43 -0.75 4.13 3.77 1t3iA1 VAL 311 HB -0.11 0.17 0.19 -0.04 2.12 2.33 1t3iA1 VAL 311 HG13 0.09 -0.02 -0.10 -0.04 0.97 0.90 1t3iA1 VAL 311 HG23 -0.39 0.07 0.06 -0.04 0.95 0.64 1t3iA1 GLU 312 H -0.06 0.43 -0.22 -0.55 8.60 8.20 1t3iA1 GLU 312 HA 0.03 0.02 0.42 -0.75 4.29 4.01 1t3iA1 GLU 312 HB2 -0.01 0.07 0.18 -0.04 2.09 2.29 1t3iA1 GLU 312 HB3 -0.13 0.15 0.21 -0.04 1.99 2.19 1t3iA1 GLU 312 HG2 -0.04 -0.07 -0.10 -0.04 2.34 2.10 1t3iA1 GLU 312 HG3 -0.01 -0.00 0.07 -0.04 2.34 2.36 1t3iA1 LEU 313 H -0.22 0.48 -0.11 -0.55 8.37 7.97 1t3iA1 LEU 313 HA -0.04 -0.04 0.41 -0.75 4.35 3.93 1t3iA1 LEU 313 HB2 -0.17 0.15 0.12 -0.04 1.64 1.69 1t3iA1 LEU 313 HB3 -0.07 -0.07 -0.06 -0.04 1.64 1.41 1t3iA1 LEU 313 HG -0.92 0.18 0.02 -0.04 1.64 0.88 1t3iA1 LEU 313 HD13 -0.19 0.02 -0.13 -0.04 0.93 0.59 1t3iA1 LEU 313 HD23 -0.17 -0.04 -0.11 -0.04 0.89 0.53 1t3iA1 THR 314 H -0.02 0.69 -0.17 -0.55 8.28 8.22 1t3iA1 THR 314 HA 0.11 -0.02 0.37 -0.75 4.39 4.10 1t3iA1 THR 314 HB -0.12 0.11 0.16 -0.04 4.32 4.43 1t3iA1 THR 314 HG23 -0.22 0.00 -0.06 -0.04 1.22 0.90 1t3iA1 HIS 315 H 0.14 0.56 -0.13 -0.55 8.41 8.43 1t3iA1 HIS 315 HA 0.03 0.02 0.43 -0.75 4.63 4.35 1t3iA1 HIS 315 HB2 0.02 0.13 0.16 -0.04 3.26 3.53 1t3iA1 HIS 315 HB3 0.04 -0.05 -0.03 -0.04 3.20 3.11 1t3iA1 HIS 315 HD2 -0.04 -0.05 -0.06 -0.04 6.97 6.78 1t3iA1 HIS 315 HE1 -0.07 -0.01 -0.08 -0.04 7.75 7.55 1t3iA1 TYR 316 H 0.26 0.43 -0.21 -0.55 8.29 8.22 1t3iA1 TYR 316 HA 0.06 0.02 0.39 -0.75 4.56 4.28 1t3iA1 TYR 316 HB2 0.03 0.10 0.15 -0.04 3.06 3.30 1t3iA1 TYR 316 HB3 0.03 0.08 0.13 -0.04 2.98 3.18 1t3iA1 TYR 316 HD2 0.03 0.01 -0.03 -0.04 7.15 7.12 1t3iA1 TYR 316 HE2 0.02 0.05 0.00 -0.04 6.85 6.88 1t3iA1 LEU 317 H 0.20 0.67 -0.12 -0.55 8.37 8.57 1t3iA1 LEU 317 HA 0.04 -0.03 0.38 -0.75 4.35 3.98 1t3iA1 LEU 317 HB2 0.13 -0.03 0.05 -0.04 1.64 1.75 1t3iA1 LEU 317 HB3 0.22 0.14 0.14 -0.04 1.64 2.11 1t3iA1 LEU 317 HG -0.10 0.03 -0.30 -0.04 1.64 1.23 1t3iA1 LEU 317 HD13 0.10 -0.03 -0.03 -0.04 0.93 0.93 1t3iA1 LEU 317 HD23 0.08 0.01 -0.19 -0.04 0.89 0.74 1t3iA1 TRP 318 H 0.38 0.68 -0.03 -0.55 7.97 8.46 1t3iA1 TRP 318 HA -0.09 0.01 0.41 -0.75 4.62 4.19 1t3iA1 TRP 318 HB2 -0.11 0.10 0.17 -0.04 3.23 3.35 1t3iA1 TRP 318 HB3 -0.10 -0.06 0.02 -0.04 3.23 3.05 1t3iA1 TRP 318 HD1 -0.08 0.05 0.09 -0.04 7.22 7.23 1t3iA1 TRP 318 HE1 -0.05 0.42 0.15 -0.04 10.20 10.67 1t3iA1 TRP 318 HE3 -0.09 -0.08 0.00 -0.04 7.59 7.38 1t3iA1 TRP 318 HZ2 -0.02 0.06 0.09 -0.04 7.44 7.52 1t3iA1 TRP 318 HZ3 -0.06 -0.02 -0.19 -0.04 7.13 6.82 1t3iA1 TRP 318 HH2 -0.02 0.22 -0.44 -0.04 7.19 6.91 1t3iA1 GLN 319 H 0.09 0.58 -0.25 -0.55 8.47 8.35 1t3iA1 GLN 319 HA 0.02 0.01 0.43 -0.75 4.36 4.06 1t3iA1 GLY 320 H -0.17 0.53 -0.16 -0.55 8.43 8.09 1t3iA1 GLY 320 HA2 -0.19 0.01 0.39 -0.51 4.01 3.71 1t3iA1 GLY 320 HA3 -0.23 0.02 0.30 -0.51 4.01 3.59 1t3iA1 LEU 321 H -0.21 0.60 -0.04 -0.55 8.37 8.18 1t3iA1 LEU 321 HA -0.33 0.00 0.43 -0.75 4.35 3.70 1t3iA1 LEU 321 HB2 -0.46 0.07 0.07 -0.04 1.64 1.29 1t3iA1 LEU 321 HB3 -0.52 -0.04 -0.06 -0.04 1.64 0.98 1t3iA1 LEU 321 HG -0.27 0.11 0.01 -0.04 1.64 1.44 1t3iA1 LEU 321 HD13 -0.50 -0.02 -0.14 -0.04 0.93 0.23 1t3iA1 LEU 321 HD23 -0.60 -0.02 -0.08 -0.04 0.89 0.15 1t3iA1 GLY 322 H -0.14 0.54 -0.28 -0.55 8.43 8.00 1t3iA1 GLY 322 HA2 -0.12 0.02 0.35 -0.51 4.01 3.74 1t3iA1 GLY 322 HA3 -0.06 0.03 0.30 -0.51 4.01 3.77 1t3iA1 GLN 323 H -0.13 0.30 -0.66 -0.55 8.47 7.44 1t3iA1 GLN 323 HA -0.07 0.09 0.61 -0.75 4.36 4.24 1t3iA1 GLN 323 HB2 -0.11 0.14 0.08 -0.04 2.15 2.23 1t3iA1 GLN 323 HB3 -0.07 -0.10 0.13 -0.04 2.02 1.94 1t3iA1 GLN 323 HG2 -0.05 -0.07 -0.02 -0.04 2.40 2.21 1t3iA1 GLN 323 HG3 -0.08 0.30 0.03 -0.04 2.39 2.60 1t3iA1 GLN 323 HE21 -0.06 -0.09 -0.05 -0.04 6.97 6.72 1t3iA1 GLN 323 HE22 -0.05 0.00 -0.04 -0.04 7.69 7.55 1t3iA1 ILE 324 H -0.15 0.52 -0.33 -0.55 8.25 7.73 1t3iA1 ILE 324 HA -0.10 0.12 0.77 -0.75 4.18 4.22 1t3iA1 ILE 324 HB -0.20 0.13 0.21 -0.04 1.89 1.99 1t3iA1 ILE 324 HG12 -0.14 -0.00 -0.03 -0.04 1.49 1.27 1t3iA1 ILE 324 HG13 -0.19 0.15 -0.00 -0.04 1.21 1.13 1t3iA1 ILE 324 HG23 -0.11 -0.08 -0.07 -0.04 0.93 0.63 1t3iA1 ILE 324 HD13 -0.28 -0.03 -0.03 -0.04 0.88 0.51 1t3iA1 PRO 325 HA -0.05 0.14 0.37 -0.51 4.44 4.39 1t3iA1 PRO 325 HB2 -0.03 0.00 0.00 -0.04 2.28 2.22 1t3iA1 PRO 325 HB3 -0.03 0.04 0.11 -0.04 2.02 2.09 1t3iA1 PRO 325 HG2 -0.03 -0.05 0.08 -0.04 2.03 1.99 1t3iA1 PRO 325 HG3 -0.03 0.03 0.09 -0.04 2.03 2.08 1t3iA1 PRO 325 HD2 -0.06 0.03 0.30 -0.04 3.68 3.91 1t3iA1 PRO 325 HD3 -0.05 0.32 0.23 -0.04 3.65 4.10 1t3iA1 GLN 326 H -0.05 0.07 -0.26 -0.55 8.47 7.69 1t3iA1 GLN 326 HA -0.02 0.12 0.53 -0.75 4.36 4.23 1t3iA1 GLN 326 HB2 -0.02 -0.00 0.01 -0.04 2.15 2.10 1t3iA1 GLN 326 HB3 0.00 -0.05 0.14 -0.04 2.02 2.06 1t3iA1 GLN 326 HG2 0.01 0.05 -0.01 -0.04 2.40 2.41 1t3iA1 GLN 326 HG3 -0.00 0.02 -0.01 -0.04 2.39 2.36 1t3iA1 GLN 326 HE21 -0.02 0.02 0.00 -0.04 6.97 6.93 1t3iA1 GLN 326 HE22 -0.01 0.02 -0.04 -0.04 7.69 7.63 1t3iA1 LEU 327 H -0.09 0.47 -0.30 -0.55 8.37 7.91 1t3iA1 LEU 327 HA -0.04 0.21 0.91 -0.75 4.35 4.68 1t3iA1 LEU 327 HB2 -0.19 0.27 0.07 -0.04 1.64 1.74 1t3iA1 LEU 327 HB3 -0.21 -0.07 -0.14 -0.04 1.64 1.18 1t3iA1 LEU 327 HG -0.16 -0.06 -0.05 -0.04 1.64 1.32 1t3iA1 LEU 327 HD13 -0.56 0.02 -0.05 -0.04 0.93 0.30 1t3iA1 LEU 327 HD23 0.06 -0.03 -0.27 -0.04 0.89 0.61 1t3iA1 ARG 328 H -0.09 0.44 0.34 -0.55 8.46 8.61 1t3iA1 ARG 328 HA -0.16 0.15 0.83 -0.75 4.34 4.41 1t3iA1 ARG 328 HB2 -0.09 0.04 0.07 -0.04 1.90 1.88 1t3iA1 ARG 328 HB3 -0.32 -0.13 0.19 -0.04 1.80 1.50 1t3iA1 ARG 328 HG2 -0.07 0.04 0.04 -0.04 1.67 1.64 1t3iA1 ARG 328 HG3 -0.03 -0.04 -0.01 -0.04 1.67 1.55 1t3iA1 ARG 328 HD2 -0.63 -0.08 -0.31 -0.04 3.22 2.17 1t3iA1 ARG 328 HD3 -0.18 0.10 -0.02 -0.04 3.22 3.07 1t3iA1 LEU 329 H -0.23 0.21 0.12 -0.55 8.37 7.92 1t3iA1 LEU 329 HA -0.38 0.17 0.91 -0.75 4.35 4.29 1t3iA1 LEU 329 HB2 -0.21 -0.02 0.09 -0.04 1.64 1.46 1t3iA1 LEU 329 HB3 -0.76 0.10 -0.03 -0.04 1.64 0.91 1t3iA1 LEU 329 HG -0.41 -0.03 -0.25 -0.04 1.64 0.92 1t3iA1 LEU 329 HD13 -0.46 -0.01 -0.10 -0.04 0.93 0.32 1t3iA1 LEU 329 HD23 -0.97 0.00 -0.09 -0.04 0.89 -0.21 1t3iA1 TYR 330 H -0.08 0.57 0.33 -0.55 8.29 8.56 1t3iA1 TYR 330 HA 0.03 0.12 0.88 -0.75 4.56 4.84 1t3iA1 TYR 330 HB2 0.02 0.01 0.01 -0.04 3.06 3.06 1t3iA1 TYR 330 HB3 -0.04 -0.10 -0.02 -0.04 2.98 2.78 1t3iA1 TYR 330 HD2 -0.05 -0.02 -0.26 -0.04 7.15 6.78 1t3iA1 TYR 330 HE2 -0.04 -0.01 -0.19 -0.04 6.85 6.57 1t3iA1 GLY 331 H 0.16 0.00 0.14 -0.55 8.43 8.19 1t3iA1 GLY 331 HA2 0.09 0.07 0.47 -0.51 4.01 4.13 1t3iA1 GLY 331 HA3 0.19 0.42 0.83 -0.51 4.01 4.94 1t3iA1 PRO 332 HA 0.03 -0.03 0.53 -0.51 4.44 4.46 1t3iA1 PRO 332 HB2 -0.05 0.08 -0.08 -0.04 2.28 2.19 1t3iA1 PRO 332 HB3 0.01 -0.01 0.06 -0.04 2.02 2.03 1t3iA1 PRO 332 HG2 -0.14 0.09 -0.00 -0.04 2.03 1.94 1t3iA1 PRO 332 HG3 -0.04 -0.16 0.03 -0.04 2.03 1.82 1t3iA1 PRO 332 HD2 0.01 0.17 0.16 -0.04 3.68 3.98 1t3iA1 PRO 332 HD3 0.01 0.18 0.08 -0.04 3.65 3.88 1t3iA1 ASN 333 H -0.04 0.04 0.15 -0.55 8.53 8.14 1t3iA1 ASN 333 HA -0.96 0.20 0.47 -0.75 4.76 3.71 1t3iA1 ASN 333 HB2 -0.07 0.09 0.12 -0.04 2.88 2.98 1t3iA1 ASN 333 HB3 -0.53 -0.11 0.10 -0.04 2.79 2.21 1t3iA1 ASN 333 HD21 0.12 0.02 -0.00 -0.04 7.03 7.12 1t3iA1 ASN 333 HD22 0.17 0.06 0.02 -0.04 7.74 7.95 1t3iA1 PRO 334 HA -0.48 0.26 0.36 -0.51 4.44 4.07 1t3iA1 PRO 334 HB2 -0.86 -0.04 -0.03 -0.04 2.28 1.31 1t3iA1 PRO 334 HB3 -0.89 0.02 0.00 -0.04 2.02 1.11 1t3iA1 PRO 334 HG2 -0.64 0.05 -0.02 -0.04 2.03 1.38 1t3iA1 PRO 334 HG3 -1.23 0.14 0.04 -0.04 2.03 0.94 1t3iA1 PRO 334 HD2 -0.45 0.03 0.17 -0.04 3.68 3.39 1t3iA1 PRO 334 HD3 -1.94 0.24 0.24 -0.04 3.65 2.15 1t3iA1 LYS 335 H -0.33 0.08 -0.35 -0.55 8.42 7.27 1t3iA1 LYS 335 HA 0.02 0.05 0.32 -0.75 4.32 3.96 1t3iA1 HIS 336 H -0.34 0.45 -0.41 -0.55 8.41 7.56 1t3iA1 HIS 336 HA -0.02 0.07 0.55 -0.75 4.63 4.47 1t3iA1 HIS 336 HB2 -0.08 0.14 -0.02 -0.04 3.26 3.25 1t3iA1 HIS 336 HB3 -0.04 -0.08 0.10 -0.04 3.20 3.14 1t3iA1 HIS 336 HD2 -0.07 -0.07 0.08 -0.04 6.97 6.87 1t3iA1 HIS 336 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.66 1t3iA1 GLY 337 H -0.05 0.60 -0.28 -0.55 8.43 8.16 1t3iA1 GLY 337 HA2 0.03 -0.03 0.24 -0.51 4.01 3.74 1t3iA1 GLY 337 HA3 0.02 0.12 0.87 -0.51 4.01 4.51 1t3iA1 ASP 338 H 0.04 0.04 0.13 -0.55 8.40 8.07 1t3iA1 ASP 338 HA 0.03 0.04 0.41 -0.75 4.63 4.36 1t3iA1 ASP 338 HB2 0.08 -0.04 0.13 -0.04 2.71 2.83 1t3iA1 ASP 338 HB3 0.14 0.02 -0.03 -0.04 2.70 2.78 1t3iA1 ARG 339 H -0.06 0.28 0.27 -0.55 8.46 8.40 1t3iA1 ARG 339 HA -0.12 0.00 0.59 -0.75 4.34 4.06 1t3iA1 ARG 339 HB2 -0.19 0.08 0.14 -0.04 1.90 1.89 1t3iA1 ARG 339 HB3 -0.22 0.06 -0.17 -0.04 1.80 1.44 1t3iA1 ARG 339 HG2 -0.39 -0.04 -0.07 -0.04 1.67 1.12 1t3iA1 ARG 339 HG3 -0.27 -0.00 -0.22 -0.04 1.67 1.14 1t3iA1 ARG 339 HD2 -0.76 0.34 -0.05 -0.04 3.22 2.71 1t3iA1 ARG 339 HD3 -1.15 -0.16 0.01 -0.04 3.22 1.88 1t3iA1 ALA 340 H -0.10 0.65 0.28 -0.55 8.40 8.68 1t3iA1 ALA 340 HA -0.12 0.02 0.44 -0.75 4.34 3.93 1t3iA1 ALA 340 HB3 -0.10 -0.02 -0.00 -0.04 1.41 1.24 1t3iA1 ALA 341 H -0.19 0.13 0.08 -0.55 8.40 7.87 1t3iA1 ALA 341 HA -0.03 0.17 0.56 -0.75 4.34 4.29 1t3iA1 ALA 341 HB3 -0.08 0.00 0.11 -0.04 1.41 1.41 1t3iA1 LEU 342 H 0.09 0.78 -0.08 -0.55 8.37 8.62 1t3iA1 LEU 342 HA 0.02 0.13 0.72 -0.75 4.35 4.46 1t3iA1 LEU 342 HB2 -0.02 0.03 -0.02 -0.04 1.64 1.59 1t3iA1 LEU 342 HB3 -0.06 -0.08 -0.20 -0.04 1.64 1.25 1t3iA1 LEU 342 HG 0.02 -0.01 -0.29 -0.04 1.64 1.32 1t3iA1 LEU 342 HD13 0.07 0.01 -0.58 -0.04 0.93 0.39 1t3iA1 LEU 342 HD23 -0.06 -0.00 -0.21 -0.04 0.89 0.58 1t3iA1 ALA 343 H 0.04 0.54 0.24 -0.55 8.40 8.67 1t3iA1 ALA 343 HA 0.18 0.22 0.72 -0.75 4.34 4.71 1t3iA1 ALA 343 HB3 -0.35 0.00 -0.03 -0.04 1.41 0.99 1t3iA1 SER 344 H 0.14 0.33 0.20 -0.55 8.46 8.59 1t3iA1 SER 344 HA 0.06 0.29 1.08 -0.75 4.49 5.17 1t3iA1 SER 344 HB2 0.21 0.06 0.10 -0.04 3.95 4.28 1t3iA1 SER 344 HB3 0.21 -0.07 -0.02 -0.04 3.93 4.01 1t3iA1 PHE 345 H -0.22 0.64 0.43 -0.55 8.34 8.64 1t3iA1 PHE 345 HA -0.34 0.21 0.77 -0.75 4.62 4.50 1t3iA1 PHE 345 HB2 -0.24 0.04 0.07 -0.04 3.15 2.98 1t3iA1 PHE 345 HB3 -0.28 0.04 -0.26 -0.04 3.06 2.51 1t3iA1 PHE 345 HD2 -0.09 0.03 -0.41 -0.04 7.28 6.77 1t3iA1 PHE 345 HE2 0.05 -0.03 -0.18 -0.04 7.38 7.18 1t3iA1 PHE 345 HZ 0.26 -0.02 -0.16 -0.04 7.32 7.36 1t3iA1 ASN 346 H -0.01 0.52 0.37 -0.55 8.53 8.87 1t3iA1 ASN 346 HA -0.06 0.01 0.79 -0.75 4.76 4.74 1t3iA1 ASN 346 HB2 0.14 0.02 0.04 -0.04 2.88 3.04 1t3iA1 ASN 346 HB3 0.04 0.07 -0.04 -0.04 2.79 2.82 1t3iA1 ASN 346 HD21 0.07 0.43 0.10 -0.04 7.03 7.59 1t3iA1 ASN 346 HD22 0.31 -0.02 -0.05 -0.04 7.74 7.94 1t3iA1 VAL 347 H 0.02 0.18 0.12 -0.55 8.24 8.01 1t3iA1 VAL 347 HA 0.04 0.24 0.69 -0.75 4.13 4.35 1t3iA1 VAL 347 HB 0.02 -0.03 0.04 -0.04 2.12 2.11 1t3iA1 VAL 347 HG13 0.03 0.05 -0.13 -0.04 0.97 0.88 1t3iA1 VAL 347 HG23 0.15 -0.02 -0.13 -0.04 0.95 0.91 1t3iA1 ALA 348 H 0.00 0.68 0.28 -0.55 8.40 8.82 1t3iA1 ALA 348 HA 0.01 -0.05 0.41 -0.75 4.34 3.95 1t3iA1 ALA 348 HB3 0.00 0.02 0.14 -0.04 1.41 1.53 1t3iA1 GLY 349 H 0.01 0.09 0.19 -0.55 8.43 8.17 1t3iA1 GLY 349 HA2 0.01 -0.04 0.36 -0.51 4.01 3.82 1t3iA1 GLY 349 HA3 0.01 0.10 0.42 -0.51 4.01 4.03 1t3iA1 LEU 350 H -0.02 0.59 -0.31 -0.55 8.37 8.08 1t3iA1 LEU 350 HA -0.12 0.12 0.93 -0.75 4.35 4.52 1t3iA1 LEU 350 HB2 -0.06 0.13 -0.23 -0.04 1.64 1.44 1t3iA1 LEU 350 HB3 -0.04 -0.03 -0.04 -0.04 1.64 1.48 1t3iA1 LEU 350 HG -0.18 -0.05 -0.21 -0.04 1.64 1.16 1t3iA1 LEU 350 HD13 -0.91 -0.02 0.03 -0.04 0.93 -0.02 1t3iA1 LEU 350 HD23 0.05 0.01 -0.15 -0.04 0.89 0.75 1t3iA1 HIS 351 H -0.04 0.16 0.13 -0.55 8.41 8.12 1t3iA1 HIS 351 HA -0.06 0.16 0.59 -0.75 4.63 4.57 1t3iA1 HIS 351 HB2 -0.07 0.12 0.13 -0.04 3.26 3.40 1t3iA1 HIS 351 HB3 -0.10 -0.10 0.13 -0.04 3.20 3.09 1t3iA1 HIS 351 HD2 -0.03 0.06 0.07 -0.04 6.97 7.02 1t3iA1 HIS 351 HE1 -0.07 -0.03 0.03 -0.04 7.75 7.63 1t3iA1 ALA 352 H -0.59 0.30 0.18 -0.55 8.40 7.74 1t3iA1 ALA 352 HA -0.14 0.11 0.37 -0.75 4.34 3.92 1t3iA1 ALA 352 HB3 -0.23 0.04 -0.05 -0.04 1.41 1.13 1t3iA1 SER 353 H 0.32 0.13 -0.22 -0.55 8.46 8.14 1t3iA1 SER 353 HA 0.04 0.03 0.37 -0.75 4.49 4.18 1t3iA1 SER 353 HB2 0.04 0.06 0.01 -0.04 3.95 4.02 1t3iA1 SER 353 HB3 0.18 -0.01 0.07 -0.04 3.93 4.12 1t3iA1 ASP 354 H 0.06 0.21 -0.28 -0.55 8.40 7.85 1t3iA1 ASP 354 HA 0.05 0.06 0.42 -0.75 4.63 4.40 1t3iA1 ASP 354 HB2 -0.24 0.15 0.09 -0.04 2.71 2.68 1t3iA1 ASP 354 HB3 -0.27 0.06 -0.02 -0.04 2.70 2.44 1t3iA1 VAL 355 H -0.02 0.27 -0.26 -0.55 8.24 7.68 1t3iA1 VAL 355 HA 0.10 0.08 0.38 -0.75 4.13 3.94 1t3iA1 VAL 355 HB -0.01 0.07 0.13 -0.04 2.12 2.27 1t3iA1 VAL 355 HG13 0.19 -0.00 -0.16 -0.04 0.97 0.95 1t3iA1 VAL 355 HG23 0.02 0.04 -0.09 -0.04 0.95 0.87 1t3iA1 ALA 356 H 0.01 0.56 -0.08 -0.55 8.40 8.35 1t3iA1 ALA 356 HA 0.05 0.01 0.28 -0.75 4.34 3.93 1t3iA1 ALA 356 HB3 0.00 0.02 -0.05 -0.04 1.41 1.34 1t3iA1 THR 357 H 0.03 0.50 -0.20 -0.55 8.28 8.06 1t3iA1 THR 357 HA 0.02 0.02 0.41 -0.75 4.39 4.09 1t3iA1 THR 357 HB 0.04 0.06 0.13 -0.04 4.32 4.51 1t3iA1 THR 357 HG23 0.01 -0.01 -0.11 -0.04 1.22 1.07 1t3iA1 MET 358 H 0.05 0.52 -0.16 -0.55 8.47 8.34 1t3iA1 MET 358 HA -0.06 0.04 0.48 -0.75 4.52 4.23 1t3iA1 MET 358 HB2 0.06 0.07 0.15 -0.04 2.15 2.39 1t3iA1 MET 358 HB3 0.06 0.04 0.14 -0.04 2.03 2.24 1t3iA1 MET 358 HG2 -0.17 0.00 0.02 -0.04 2.63 2.44 1t3iA1 MET 358 HG3 -0.09 -0.01 -0.11 -0.04 2.56 2.31 1t3iA1 MET 358 HE3 -0.58 -0.00 -0.01 -0.04 2.10 1.47 1t3iA1 VAL 359 H 0.06 0.58 -0.05 -0.55 8.24 8.28 1t3iA1 VAL 359 HA 0.02 0.05 0.39 -0.75 4.13 3.84 1t3iA1 VAL 359 HB 0.16 -0.08 0.02 -0.04 2.12 2.18 1t3iA1 VAL 359 HG13 0.16 0.02 -0.11 -0.04 0.97 1.01 1t3iA1 VAL 359 HG23 0.12 0.08 -0.07 -0.04 0.95 1.04 1t3iA1 ASP 360 H 0.02 0.33 -0.50 -0.55 8.40 7.70 1t3iA1 ASP 360 HA 0.02 0.21 0.39 -0.75 4.63 4.49 1t3iA1 ASP 360 HB2 0.02 0.05 0.15 -0.04 2.71 2.88 1t3iA1 ASP 360 HB3 0.01 0.22 0.12 -0.04 2.70 3.01 1t3iA1 GLN 361 H -0.02 0.46 -0.42 -0.55 8.47 7.95 1t3iA1 GLN 361 HA -0.00 0.00 0.49 -0.75 4.36 4.09 1t3iA1 GLN 361 HB2 -0.07 0.31 0.19 -0.04 2.15 2.54 1t3iA1 GLN 361 HB3 -0.04 -0.05 0.09 -0.04 2.02 1.98 1t3iA1 GLN 361 HG2 -0.04 0.14 0.11 -0.04 2.40 2.57 1t3iA1 GLN 361 HG3 -0.07 -0.06 0.07 -0.04 2.39 2.28 1t3iA1 GLN 361 HE21 0.01 -0.07 -0.01 -0.04 6.97 6.86 1t3iA1 GLN 361 HE22 -0.01 0.06 -0.03 -0.04 7.69 7.67 1t3iA1 ASP 362 H -0.08 0.37 -0.46 -0.55 8.40 7.68 1t3iA1 ASP 362 HA -0.81 0.16 0.71 -0.75 4.63 3.94 1t3iA1 ASP 362 HB2 -0.09 0.08 0.15 -0.04 2.71 2.81 1t3iA1 ASP 362 HB3 -0.18 -0.05 0.16 -0.04 2.70 2.58 1t3iA1 GLY 363 H -0.03 0.40 -0.62 -0.55 8.43 7.64 1t3iA1 GLY 363 HA2 0.05 -0.03 0.20 -0.51 4.01 3.72 1t3iA1 GLY 363 HA3 0.07 0.15 0.35 -0.51 4.01 4.06 1t3iA1 ILE 364 H 0.00 0.39 -0.27 -0.55 8.25 7.82 1t3iA1 ILE 364 HA 0.03 0.12 0.67 -0.75 4.18 4.24 1t3iA1 ILE 364 HB 0.08 -0.07 -0.11 -0.04 1.89 1.76 1t3iA1 ILE 364 HG12 0.02 0.10 -0.15 -0.04 1.49 1.42 1t3iA1 ILE 364 HG13 0.14 -0.07 -0.06 -0.04 1.21 1.18 1t3iA1 ILE 364 HG23 0.06 -0.03 -0.16 -0.04 0.93 0.76 1t3iA1 ILE 364 HD13 0.08 -0.00 -0.17 -0.04 0.88 0.74 1t3iA1 ALA 365 H -0.02 0.73 0.37 -0.55 8.40 8.94 1t3iA1 ALA 365 HA -0.01 0.20 0.93 -0.75 4.34 4.70 1t3iA1 ALA 365 HB3 0.02 -0.04 0.10 -0.04 1.41 1.45 1t3iA1 ILE 366 H -0.05 0.28 0.14 -0.55 8.25 8.08 1t3iA1 ILE 366 HA -0.18 0.28 0.83 -0.75 4.18 4.35 1t3iA1 ILE 366 HB -0.10 0.09 0.07 -0.04 1.89 1.90 1t3iA1 ILE 366 HG12 0.02 0.07 -0.09 -0.04 1.49 1.44 1t3iA1 ILE 366 HG13 -0.01 -0.05 -0.33 -0.04 1.21 0.77 1t3iA1 ILE 366 HG23 -0.34 -0.01 -0.21 -0.04 0.93 0.34 1t3iA1 ILE 366 HD13 0.16 -0.02 -0.21 -0.04 0.88 0.76 1t3iA1 ARG 367 H -0.08 0.57 0.38 -0.55 8.46 8.78 1t3iA1 ARG 367 HA -0.01 0.18 1.09 -0.75 4.34 4.84 1t3iA1 ARG 367 HB2 -0.03 -0.01 -0.06 -0.04 1.90 1.75 1t3iA1 ARG 367 HB3 -0.00 -0.00 0.10 -0.04 1.80 1.85 1t3iA1 ARG 367 HG2 0.08 0.23 0.06 -0.04 1.67 1.99 1t3iA1 ARG 367 HG3 0.02 0.00 0.11 -0.04 1.67 1.76 1t3iA1 ARG 367 HD2 0.05 -0.01 -0.03 -0.04 3.22 3.19 1t3iA1 ARG 367 HD3 0.25 -0.07 -0.07 -0.04 3.22 3.29 1t3iA1 SER 368 H -0.00 0.17 0.23 -0.55 8.46 8.31 1t3iA1 SER 368 HA -0.02 0.46 0.97 -0.75 4.49 5.15 1t3iA1 SER 368 HB2 -0.07 -0.16 -0.18 -0.04 3.95 3.49 1t3iA1 SER 368 HB3 -0.04 0.09 -0.19 -0.04 3.93 3.76 1t3iA1 GLY 369 H -0.20 0.13 0.23 -0.55 8.43 8.04 1t3iA1 GLY 369 HA2 -0.27 0.06 0.36 -0.51 4.01 3.65 1t3iA1 GLY 369 HA3 -0.35 0.18 0.98 -0.51 4.01 4.31 1t3iA1 HIS 370 H -0.82 0.14 0.15 -0.55 8.41 7.34 1t3iA1 HIS 370 HA -1.35 0.30 0.75 -0.75 4.63 3.57 1t3iA1 HIS 370 HB2 -0.42 0.02 -0.12 -0.04 3.26 2.71 1t3iA1 HIS 370 HB3 -0.42 0.10 0.02 -0.04 3.20 2.86 1t3iA1 HIS 370 HD2 -0.09 0.11 0.02 -0.04 6.97 6.97 1t3iA1 HIS 370 HE1 0.01 0.07 0.02 -0.04 7.75 7.80 1t3iA1 HIS 371 H -0.51 0.14 -0.22 -0.55 8.41 7.27 1t3iA1 HIS 371 HA -0.03 0.08 0.20 -0.75 4.63 4.12 1t3iA1 HIS 371 HB2 0.05 0.06 -0.11 -0.04 3.26 3.23 1t3iA1 HIS 371 HB3 0.03 0.05 -0.01 -0.04 3.20 3.23 1t3iA1 HIS 371 HD2 0.19 -0.02 -0.28 -0.04 6.97 6.81 1t3iA1 HIS 371 HE1 -0.08 0.10 -0.44 -0.04 7.75 7.29 1t3iA1 CYS 372 H 0.35 0.01 -0.30 -0.55 8.50 8.01 1t3iA1 CYS 372 HA -0.65 0.00 0.28 -0.75 4.58 3.46 1t3iA1 CYS 372 HB2 -0.64 0.29 0.00 -0.04 2.97 2.58 1t3iA1 CYS 372 HB3 -1.10 -0.25 0.31 -0.04 2.97 1.89 1t3iA1 THR 373 H -0.18 0.49 -0.45 -0.55 8.28 7.59 1t3iA1 THR 373 HA -0.12 0.25 0.75 -0.75 4.39 4.52 1t3iA1 THR 373 HB 0.09 -0.05 0.09 -0.04 4.32 4.42 1t3iA1 THR 373 HG23 0.04 0.05 -0.27 -0.04 1.22 1.00 1t3iA1 GLN 374 H 0.10 0.11 -0.13 -0.55 8.47 8.00 1t3iA1 GLN 374 HA -0.10 0.05 0.44 -0.75 4.36 4.00 1t3iA1 GLN 374 HB2 -0.46 -0.08 0.09 -0.04 2.15 1.66 1t3iA1 GLN 374 HB3 -0.08 0.10 0.02 -0.04 2.02 2.02 1t3iA1 GLN 374 HG2 -0.05 0.04 -0.05 -0.04 2.40 2.31 1t3iA1 GLN 374 HG3 -0.06 -0.04 0.06 -0.04 2.39 2.31 1t3iA1 GLN 374 HE21 0.04 0.04 -0.01 -0.04 6.97 7.00 1t3iA1 GLN 374 HE22 0.08 0.00 -0.01 -0.04 7.69 7.72 1t3iA1 PRO 375 HA -0.04 0.08 0.41 -0.51 4.44 4.39 1t3iA1 PRO 375 HB2 -0.01 0.12 -0.02 -0.04 2.28 2.33 1t3iA1 PRO 375 HB3 -0.11 0.07 0.02 -0.04 2.02 1.97 1t3iA1 PRO 375 HG2 0.02 0.07 -0.03 -0.04 2.03 2.05 1t3iA1 PRO 375 HG3 -0.05 0.06 -0.01 -0.04 2.03 1.99 1t3iA1 PRO 375 HD2 0.13 0.13 -0.07 -0.04 3.68 3.83 1t3iA1 PRO 375 HD3 0.09 0.00 0.07 -0.04 3.65 3.77 1t3iA1 LEU 376 H 0.06 0.13 -0.33 -0.55 8.37 7.68 1t3iA1 LEU 376 HA 0.07 0.07 0.40 -0.75 4.35 4.13 1t3iA1 LEU 376 HB2 0.07 0.14 0.16 -0.04 1.64 1.97 1t3iA1 LEU 376 HB3 0.08 0.11 0.12 -0.04 1.64 1.90 1t3iA1 LEU 376 HG -0.14 0.04 -0.31 -0.04 1.64 1.20 1t3iA1 LEU 376 HD13 0.10 -0.02 -0.13 -0.04 0.93 0.83 1t3iA1 LEU 376 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.77 1t3iA1 HIS 377 H 0.22 0.42 -0.06 -0.55 8.41 8.44 1t3iA1 HIS 377 HA -0.02 0.05 0.38 -0.75 4.63 4.28 1t3iA1 HIS 377 HB2 -0.01 -0.02 0.20 -0.04 3.26 3.40 1t3iA1 HIS 377 HB3 -0.02 0.19 0.07 -0.04 3.20 3.40 1t3iA1 HIS 377 HD2 -0.11 0.09 -0.28 -0.04 6.97 6.63 1t3iA1 HIS 377 HE1 0.09 0.01 -0.15 -0.04 7.75 7.65 1t3iA1 ARG 378 H 0.07 0.67 -0.05 -0.55 8.46 8.60 1t3iA1 ARG 378 HA 0.02 0.00 0.40 -0.75 4.34 4.01 1t3iA1 ARG 378 HB2 0.00 -0.04 0.09 -0.04 1.90 1.91 1t3iA1 ARG 378 HB3 -0.03 0.05 0.10 -0.04 1.80 1.89 1t3iA1 ARG 378 HG2 -0.04 0.04 -0.12 -0.04 1.67 1.50 1t3iA1 ARG 378 HG3 -0.01 -0.03 0.03 -0.04 1.67 1.62 1t3iA1 ARG 378 HD2 -0.05 0.00 -0.05 -0.04 3.22 3.09 1t3iA1 ARG 378 HD3 -0.03 0.00 -0.03 -0.04 3.22 3.12 1t3iA1 LEU 379 H -0.04 0.59 -0.21 -0.55 8.37 8.16 1t3iA1 LEU 379 HA -0.20 -0.02 0.38 -0.75 4.35 3.76 1t3iA1 LEU 379 HB2 -0.16 0.03 0.14 -0.04 1.64 1.61 1t3iA1 LEU 379 HB3 -0.12 0.15 0.16 -0.04 1.64 1.80 1t3iA1 LEU 379 HG -1.12 0.01 -0.16 -0.04 1.64 0.33 1t3iA1 LEU 379 HD13 -0.29 -0.01 0.07 -0.04 0.93 0.66 1t3iA1 LEU 379 HD23 -0.11 -0.03 -0.02 -0.04 0.89 0.68 1t3iA1 PHE 380 H 0.07 0.36 -0.35 -0.55 8.34 7.86 1t3iA1 PHE 380 HA -0.04 0.20 0.92 -0.75 4.62 4.95 1t3iA1 PHE 380 HB2 -0.14 0.02 0.06 -0.04 3.15 3.05 1t3iA1 PHE 380 HB3 -0.06 -0.02 0.15 -0.04 3.06 3.09 1t3iA1 PHE 380 HD2 -0.06 0.12 -0.01 -0.04 7.28 7.29 1t3iA1 PHE 380 HE2 -0.03 -0.05 -0.04 -0.04 7.38 7.22 1t3iA1 PHE 380 HZ -0.03 -0.09 -0.01 -0.04 7.32 7.14 1t3iA1 ASP 381 H -0.01 0.47 -0.36 -0.55 8.40 7.95 1t3iA1 ASP 381 HA 0.02 0.00 0.30 -0.75 4.63 4.19 1t3iA1 ASP 381 HB2 0.00 0.01 -0.08 -0.04 2.71 2.60 1t3iA1 ASP 381 HB3 0.04 0.09 0.02 -0.04 2.70 2.81 1t3iA1 ALA 382 H 0.05 0.61 -0.12 -0.55 8.40 8.39 1t3iA1 ALA 382 HA 0.04 0.14 0.82 -0.75 4.34 4.59 1t3iA1 ALA 382 HB3 -0.05 0.02 -0.01 -0.04 1.41 1.33 1t3iA1 SER 383 H 0.02 0.22 0.07 -0.55 8.46 8.22 1t3iA1 SER 383 HA 0.04 0.06 0.51 -0.75 4.49 4.35 1t3iA1 SER 383 HB2 0.06 0.07 0.08 -0.04 3.95 4.12 1t3iA1 SER 383 HB3 -0.01 -0.01 0.21 -0.04 3.93 4.08 1t3iA1 GLY 384 H 0.03 0.47 -0.20 -0.55 8.43 8.18 1t3iA1 GLY 384 HA2 -0.39 0.01 0.04 -0.51 4.01 3.15 1t3iA1 GLY 384 HA3 -0.21 -0.11 0.42 -0.51 4.01 3.61 1t3iA1 SER 385 H -0.19 0.53 0.36 -0.55 8.46 8.62 1t3iA1 SER 385 HA -0.04 0.11 0.57 -0.75 4.49 4.38 1t3iA1 SER 385 HB2 0.18 0.11 0.08 -0.04 3.95 4.28 1t3iA1 SER 385 HB3 0.14 0.07 -0.20 -0.04 3.93 3.90 1t3iA1 ALA 386 H -0.37 0.80 0.46 -0.55 8.40 8.75 1t3iA1 ALA 386 HA -0.17 0.19 0.96 -0.75 4.34 4.56 1t3iA1 ALA 386 HB3 -0.88 -0.02 0.09 -0.04 1.41 0.56 1t3iA1 ARG 387 H -0.10 0.56 0.39 -0.55 8.46 8.76 1t3iA1 ARG 387 HA -0.04 0.41 1.14 -0.75 4.34 5.09 1t3iA1 ARG 387 HB2 -0.37 -0.01 -0.23 -0.04 1.90 1.26 1t3iA1 ARG 387 HB3 -0.33 -0.10 0.08 -0.04 1.80 1.40 1t3iA1 ARG 387 HG2 -0.14 -0.04 -0.41 -0.04 1.67 1.04 1t3iA1 ARG 387 HG3 -0.11 0.06 -0.24 -0.04 1.67 1.33 1t3iA1 ARG 387 HD2 -0.17 0.07 -0.11 -0.04 3.22 2.97 1t3iA1 ARG 387 HD3 -0.54 0.00 -0.05 -0.04 3.22 2.58 1t3iA1 ALA 388 H 0.04 0.64 0.30 -0.55 8.40 8.83 1t3iA1 ALA 388 HA -0.23 0.27 1.01 -0.75 4.34 4.63 1t3iA1 ALA 388 HB3 -0.36 -0.01 0.08 -0.04 1.41 1.09 1t3iA1 SER 389 H -0.18 0.80 0.24 -0.55 8.46 8.78 1t3iA1 SER 389 HA -0.07 0.22 1.08 -0.75 4.49 4.96 1t3iA1 SER 389 HB2 -0.09 0.10 -0.07 -0.04 3.95 3.85 1t3iA1 SER 389 HB3 -0.10 0.10 -0.11 -0.04 3.93 3.77 1t3iA1 LEU 390 H -0.06 0.80 0.34 -0.55 8.37 8.90 1t3iA1 LEU 390 HA -0.02 0.13 0.90 -0.75 4.35 4.60 1t3iA1 LEU 390 HB2 -0.02 0.08 0.06 -0.04 1.64 1.71 1t3iA1 LEU 390 HB3 -0.01 -0.03 0.11 -0.04 1.64 1.67 1t3iA1 LEU 390 HG -0.03 -0.04 -0.22 -0.04 1.64 1.31 1t3iA1 LEU 390 HD13 0.01 -0.00 -0.20 -0.04 0.93 0.70 1t3iA1 LEU 390 HD23 0.00 -0.01 -0.11 -0.04 0.89 0.73 1t3iA1 TYR 391 H -0.04 0.21 0.29 -0.55 8.29 8.20 1t3iA1 TYR 391 HA -0.01 0.25 0.62 -0.75 4.56 4.66 1t3iA1 TYR 391 HB2 -0.31 0.04 -0.10 -0.04 3.06 2.65 1t3iA1 TYR 391 HB3 -1.54 -0.13 0.06 -0.04 2.98 1.33 1t3iA1 TYR 391 HD2 -0.06 -0.04 0.12 -0.04 7.15 7.13 1t3iA1 TYR 391 HE2 0.06 0.08 0.02 -0.04 6.85 6.97 1t3iA1 PHE 392 H -0.61 0.25 0.15 -0.55 8.34 7.58 1t3iA1 PHE 392 HA 0.21 0.11 0.38 -0.75 4.62 4.57 1t3iA1 PHE 392 HB2 0.02 -0.01 0.12 -0.04 3.15 3.24 1t3iA1 PHE 392 HB3 0.04 0.07 0.16 -0.04 3.06 3.28 1t3iA1 PHE 392 HD2 -0.26 0.03 -0.13 -0.04 7.28 6.88 1t3iA1 PHE 392 HE2 -0.02 0.05 -0.05 -0.04 7.38 7.32 1t3iA1 PHE 392 HZ 0.36 0.03 -0.05 -0.04 7.32 7.61 1t3iA1 TYR 393 H -1.27 0.03 -0.42 -0.55 8.29 6.07 1t3iA1 TYR 393 HA 0.01 0.17 0.88 -0.75 4.56 4.86 1t3iA1 TYR 393 HB2 -0.25 0.03 0.12 -0.04 3.06 2.91 1t3iA1 TYR 393 HB3 -0.48 0.03 -0.03 -0.04 2.98 2.46 1t3iA1 TYR 393 HD2 -1.04 0.05 -0.18 -0.04 7.15 5.94 1t3iA1 TYR 393 HE2 -0.26 0.11 -0.00 -0.04 6.85 6.65 1t3iA1 ASN 394 H -0.01 0.40 -0.06 -0.55 8.53 8.32 1t3iA1 ASN 394 HA 0.15 0.13 0.69 -0.75 4.76 4.98 1t3iA1 ASN 394 HB2 0.03 0.10 0.17 -0.04 2.88 3.14 1t3iA1 ASN 394 HB3 0.07 -0.01 0.07 -0.04 2.79 2.88 1t3iA1 ASN 394 HD21 0.22 0.30 0.09 -0.04 7.03 7.60 1t3iA1 ASN 394 HD22 0.15 -0.04 0.07 -0.04 7.74 7.87 1t3iA1 THR 395 H 0.10 0.16 0.21 -0.55 8.28 8.20 1t3iA1 THR 395 HA 0.16 0.28 0.99 -0.75 4.39 5.07 1t3iA1 THR 395 HB 0.08 -0.09 0.16 -0.04 4.32 4.43 1t3iA1 THR 395 HG23 0.11 0.06 -0.20 -0.04 1.22 1.16 1t3iA1 LYS 396 H -0.01 0.22 0.19 -0.55 8.42 8.27 1t3iA1 LYS 396 HA -0.04 0.14 0.46 -0.75 4.32 4.12 1t3iA1 LYS 396 HB2 -0.21 -0.02 0.14 -0.04 1.87 1.73 1t3iA1 LYS 396 HB3 -0.72 0.08 0.04 -0.04 1.79 1.15 1t3iA1 LYS 396 HG2 -0.62 0.06 0.04 -0.04 1.46 0.90 1t3iA1 LYS 396 HG3 -0.21 -0.04 0.08 -0.04 1.46 1.24 1t3iA1 LYS 396 HD2 -0.27 -0.01 0.03 -0.04 1.69 1.40 1t3iA1 LYS 396 HD3 -0.92 0.04 0.02 -0.04 1.68 0.78 1t3iA1 LYS 396 HE2 -0.25 0.06 -0.03 -0.04 2.99 2.73 1t3iA1 LYS 396 HE3 -0.14 -0.03 -0.03 -0.04 2.99 2.75 1t3iA1 GLU 397 H 0.03 0.06 -0.13 -0.55 8.60 8.01 1t3iA1 GLU 397 HA 0.07 0.13 0.43 -0.75 4.29 4.17 1t3iA1 GLU 397 HB2 0.05 -0.04 0.06 -0.04 2.09 2.12 1t3iA1 GLU 397 HB3 0.06 0.10 0.00 -0.04 1.99 2.11 1t3iA1 GLU 397 HG2 0.04 0.07 0.03 -0.04 2.34 2.44 1t3iA1 GLU 397 HG3 0.04 0.07 0.03 -0.04 2.34 2.44 1t3iA1 GLU 398 H 0.08 0.05 -0.32 -0.55 8.60 7.86 1t3iA1 GLU 398 HA 0.09 0.15 0.47 -0.75 4.29 4.24 1t3iA1 GLU 398 HB2 0.09 0.02 0.17 -0.04 2.09 2.33 1t3iA1 GLU 398 HB3 0.08 0.04 0.00 -0.04 1.99 2.08 1t3iA1 GLU 398 HG2 0.08 0.15 0.05 -0.04 2.34 2.58 1t3iA1 GLU 398 HG3 0.08 -0.11 0.06 -0.04 2.34 2.34 1t3iA1 ILE 399 H 0.13 0.32 -0.17 -0.55 8.25 7.98 1t3iA1 ILE 399 HA 0.21 0.04 0.39 -0.75 4.18 4.08 1t3iA1 ILE 399 HB 0.33 0.10 0.15 -0.04 1.89 2.43 1t3iA1 ILE 399 HG12 0.13 0.00 -0.03 -0.04 1.49 1.55 1t3iA1 ILE 399 HG13 0.12 0.05 0.01 -0.04 1.21 1.34 1t3iA1 ILE 399 HG23 0.18 0.00 -0.17 -0.04 0.93 0.90 1t3iA1 ILE 399 HD13 0.18 -0.03 -0.06 -0.04 0.88 0.94 1t3iA1 ASP 400 H 0.18 0.42 -0.26 -0.55 8.40 8.20 1t3iA1 ASP 400 HA 0.06 0.04 0.42 -0.75 4.63 4.40 1t3iA1 ASP 400 HB2 0.12 0.12 0.17 -0.04 2.71 3.08 1t3iA1 ASP 400 HB3 0.08 -0.01 0.00 -0.04 2.70 2.72 1t3iA1 LEU 401 H 0.10 0.41 -0.17 -0.55 8.37 8.16 1t3iA1 LEU 401 HA 0.05 0.03 0.43 -0.75 4.35 4.10 1t3iA1 LEU 401 HB2 0.10 0.09 0.18 -0.04 1.64 1.97 1t3iA1 LEU 401 HB3 0.07 0.04 0.03 -0.04 1.64 1.74 1t3iA1 LEU 401 HG 0.07 0.13 0.09 -0.04 1.64 1.89 1t3iA1 LEU 401 HD13 0.08 -0.00 -0.01 -0.04 0.93 0.95 1t3iA1 LEU 401 HD23 0.06 -0.01 0.02 -0.04 0.89 0.92 1t3iA1 PHE 402 H 0.21 0.48 -0.26 -0.55 8.34 8.22 1t3iA1 PHE 402 HA -0.01 0.02 0.40 -0.75 4.62 4.28 1t3iA1 PHE 402 HB2 0.01 -0.01 0.05 -0.04 3.15 3.15 1t3iA1 PHE 402 HB3 -0.00 0.14 0.18 -0.04 3.06 3.34 1t3iA1 PHE 402 HD2 -0.02 0.01 -0.03 -0.04 7.28 7.20 1t3iA1 PHE 402 HE2 -0.03 0.00 -0.11 -0.04 7.38 7.20 1t3iA1 PHE 402 HZ 0.14 -0.01 -0.13 -0.04 7.32 7.28 1t3iA1 LEU 403 H -0.06 0.62 -0.06 -0.55 8.37 8.32 1t3iA1 LEU 403 HA -0.58 -0.00 0.38 -0.75 4.35 3.39 1t3iA1 LEU 403 HB2 -0.11 0.08 0.13 -0.04 1.64 1.69 1t3iA1 LEU 403 HB3 -0.20 -0.00 -0.01 -0.04 1.64 1.38 1t3iA1 LEU 403 HG -0.09 0.20 0.04 -0.04 1.64 1.75 1t3iA1 LEU 403 HD13 -0.16 -0.01 -0.05 -0.04 0.93 0.66 1t3iA1 LEU 403 HD23 -0.36 0.01 -0.14 -0.04 0.89 0.36 1t3iA1 GLN 404 H -0.07 0.55 -0.28 -0.55 8.47 8.12 1t3iA1 GLN 404 HA -0.07 0.01 0.46 -0.75 4.36 4.01 1t3iA1 SER 405 H -0.05 0.60 -0.06 -0.55 8.46 8.40 1t3iA1 SER 405 HA -0.03 0.02 0.44 -0.75 4.49 4.17 1t3iA1 SER 405 HB2 -0.01 0.08 0.15 -0.04 3.95 4.13 1t3iA1 SER 405 HB3 0.04 0.08 0.17 -0.04 3.93 4.17 1t3iA1 LEU 406 H -0.23 0.62 -0.19 -0.55 8.37 8.02 1t3iA1 LEU 406 HA -0.05 -0.01 0.42 -0.75 4.35 3.96 1t3iA1 LEU 406 HB2 -0.59 0.04 0.05 -0.04 1.64 1.10 1t3iA1 LEU 406 HB3 -0.42 0.14 0.12 -0.04 1.64 1.44 1t3iA1 LEU 406 HG -0.17 -0.01 -0.20 -0.04 1.64 1.22 1t3iA1 LEU 406 HD13 0.11 -0.03 -0.04 -0.04 0.93 0.93 1t3iA1 LEU 406 HD23 -0.56 -0.00 -0.09 -0.04 0.89 0.20 1t3iA1 GLN 407 H -0.14 0.60 -0.14 -0.55 8.47 8.25 1t3iA1 GLN 407 HA -0.06 -0.01 0.42 -0.75 4.36 3.96 1t3iA1 GLN 407 HB2 -0.07 0.13 0.19 -0.04 2.15 2.36 1t3iA1 GLN 407 HB3 -0.05 -0.06 0.02 -0.04 2.02 1.90 1t3iA1 GLN 407 HG2 -0.09 -0.05 0.04 -0.04 2.40 2.26 1t3iA1 GLN 407 HG3 -0.14 0.05 0.09 -0.04 2.39 2.34 1t3iA1 GLN 407 HE21 -0.10 -0.07 -0.10 -0.04 6.97 6.66 1t3iA1 GLN 407 HE22 -0.16 0.01 -0.06 -0.04 7.69 7.44 1t3iA1 ALA 408 H -0.03 0.52 -0.25 -0.55 8.40 8.09 1t3iA1 ALA 408 HA 0.01 0.00 0.44 -0.75 4.34 4.04 1t3iA1 ALA 408 HB3 -0.00 0.03 0.10 -0.04 1.41 1.50 1t3iA1 THR 409 H 0.02 0.56 -0.20 -0.55 8.28 8.11 1t3iA1 THR 409 HA 0.05 -0.01 0.39 -0.75 4.39 4.07 1t3iA1 THR 409 HB 0.09 0.14 0.17 -0.04 4.32 4.68 1t3iA1 THR 409 HG23 0.28 -0.03 -0.12 -0.04 1.22 1.31 1t3iA1 ILE 410 H 0.07 0.56 -0.20 -0.55 8.25 8.13 1t3iA1 ILE 410 HA 0.19 0.00 0.33 -0.75 4.18 3.95 1t3iA1 ILE 410 HB 0.02 0.14 0.13 -0.04 1.89 2.15 1t3iA1 ILE 410 HG12 0.06 -0.05 -0.04 -0.04 1.49 1.42 1t3iA1 ILE 410 HG13 0.05 0.15 0.03 -0.04 1.21 1.39 1t3iA1 ILE 410 HG23 0.04 -0.02 -0.13 -0.04 0.93 0.78 1t3iA1 ILE 410 HD13 -0.03 -0.04 -0.09 -0.04 0.88 0.69 1t3iA1 ARG 411 H 0.06 0.43 -0.28 -0.55 8.46 8.11 1t3iA1 ARG 411 HA 0.03 -0.02 0.40 -0.75 4.34 4.00 1t3iA1 ARG 411 HB2 0.04 0.17 0.20 -0.04 1.90 2.27 1t3iA1 ARG 411 HB3 0.01 -0.07 0.02 -0.04 1.80 1.72 1t3iA1 ARG 411 HG2 0.01 -0.07 0.03 -0.04 1.67 1.60 1t3iA1 ARG 411 HG3 0.01 0.27 0.07 -0.04 1.67 1.98 1t3iA1 ARG 411 HD2 0.00 -0.04 0.01 -0.04 3.22 3.15 1t3iA1 ARG 411 HD3 -0.00 -0.04 -0.01 -0.04 3.22 3.13 1t3iA1 PHE 412 H 0.15 0.56 -0.11 -0.55 8.34 8.38 1t3iA1 PHE 412 HA -0.13 -0.03 0.36 -0.75 4.62 4.06 1t3iA1 PHE 412 HB2 -0.16 0.01 0.13 -0.04 3.15 3.08 1t3iA1 PHE 412 HB3 -0.34 0.16 0.16 -0.04 3.06 3.00 1t3iA1 PHE 412 HD2 -1.03 0.02 -0.13 -0.04 7.28 6.10 1t3iA1 PHE 412 HE2 -0.31 -0.04 -0.02 -0.04 7.38 6.97 1t3iA1 PHE 412 HZ -0.14 -0.04 -0.01 -0.04 7.32 7.09 1t3iA1 PHE 413 H 0.24 0.42 -0.29 -0.55 8.34 8.17 1t3iA1 PHE 413 HA 0.03 0.09 0.65 -0.75 4.62 4.64 1t3iA1 PHE 413 HB2 0.10 0.07 0.04 -0.04 3.15 3.32 1t3iA1 PHE 413 HB3 0.08 -0.03 0.14 -0.04 3.06 3.21 1t3iA1 PHE 413 HD2 0.14 0.11 -0.02 -0.04 7.28 7.47 1t3iA1 PHE 413 HE2 0.11 -0.02 -0.05 -0.04 7.38 7.37 1t3iA1 PHE 413 HZ 0.05 -0.05 -0.01 -0.04 7.32 7.26 1t3iA1 SER 414 H 0.04 0.45 -0.57 -0.55 8.46 7.83 1t3iA1 SER 414 HA 0.06 0.12 0.58 -0.75 4.49 4.49 1t3iA1 SER 414 HB2 0.01 0.12 0.16 -0.04 3.95 4.21 1t3iA1 SER 414 HB3 0.02 -0.11 0.07 -0.04 3.93 3.86