============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. HIS 35 0.900 19.501 -22.435 -0.192 -99.200 -91.000 PHE 43 1.000 24.505 2.326 2.386 -99.200 -91.000 PHE 45 1.000 26.551 6.392 9.671 -99.200 -91.000 HIS 49 0.900 25.566 15.218 0.813 -99.200 -91.000 TYR 57 0.840 31.972 14.942 10.015 -99.200 -91.000 HIS 88 0.900 17.528 19.556 16.785 -99.200 -91.000 TRP 89 1.040 9.493 20.467 16.989 -99.200 -91.000 TRP6 89 1.020 9.691 22.786 16.560 -99.200 -91.000 HIS 90 0.900 14.724 15.463 15.989 -99.200 -91.000 TRP 95 1.040 19.930 5.324 22.781 -99.200 -91.000 TRP6 95 1.020 21.978 4.691 21.781 -99.200 -91.000 TYR 97 0.840 28.576 4.829 22.864 -99.200 -91.000 TYR 100 0.840 37.012 13.373 19.875 -99.200 -91.000 PHE 115 1.000 18.790 16.325 32.216 -99.200 -91.000 TRP 125 1.040 21.294 12.792 23.158 -99.200 -91.000 TRP6 125 1.020 23.390 13.733 22.606 -99.200 -91.000 TYR 126 0.840 14.190 7.950 24.332 -99.200 -91.000 PHE 127 1.000 18.081 14.996 23.716 -99.200 -91.000 HIS 133 0.900 16.331 17.337 20.528 -99.200 -91.000 PHE 144 1.000 26.723 14.210 18.560 -99.200 -91.000 PHE 148 1.000 17.492 11.205 14.708 -99.200 -91.000 PHE 153 1.000 16.077 12.055 11.289 -99.200 -91.000 PHE 159 1.000 8.563 20.059 12.408 -99.200 -91.000 TRP 164 1.040 7.500 28.029 14.104 -99.200 -91.000 TRP6 164 1.020 7.150 27.514 16.387 -99.200 -91.000 HIS 167 0.900 10.691 29.596 6.072 -99.200 -91.000 PHE 177 1.000 8.501 35.340 21.309 -99.200 -91.000 TYR 193 0.840 21.959 20.583 10.200 -99.200 -91.000 PHE 195 1.000 24.442 28.503 16.060 -99.200 -91.000 TYR 217 0.840 11.403 8.875 36.226 -99.200 -91.000 PHE 219 1.000 14.323 14.380 29.384 -99.200 -91.000 TYR 221 0.840 21.929 4.495 32.202 -99.200 -91.000 TYR 237 0.840 30.035 -1.693 29.768 -99.200 -91.000 PHE 244 1.000 18.685 7.072 29.232 -99.200 -91.000 HIS 266 0.900 22.435 -12.997 20.003 -99.200 -91.000 TRP 267 1.040 15.202 -16.273 19.226 -99.200 -91.000 TRP6 267 1.020 15.775 -18.475 19.867 -99.200 -91.000 HIS 268 0.900 18.426 -9.715 20.177 -99.200 -91.000 HIS 272 0.900 12.035 -5.848 12.756 -99.200 -91.000 TRP 274 1.040 20.133 0.683 12.849 -99.200 -91.000 TRP6 274 1.020 21.951 1.867 13.795 -99.200 -91.000 TYR 276 0.840 28.563 3.212 14.107 -99.200 -91.000 TYR 277 0.840 29.213 -4.333 13.290 -99.200 -91.000 PHE 287 1.000 17.732 -20.514 10.360 -99.200 -91.000 HIS 292 0.900 15.234 -18.798 2.168 -99.200 -91.000 PHE 296 1.000 24.358 -9.680 4.996 -99.200 -91.000 TYR 298 0.840 27.626 -6.303 9.461 -99.200 -91.000 TYR 305 0.840 16.986 -3.825 10.751 -99.200 -91.000 PHE 308 1.000 9.877 -10.542 16.354 -99.200 -91.000 HIS 312 0.900 21.217 -11.992 16.042 -99.200 -91.000 TYR 313 0.840 28.047 -16.205 13.451 -99.200 -91.000 PHE 324 1.000 28.432 -6.128 18.298 -99.200 -91.000 PHE 328 1.000 18.082 -5.234 20.391 -99.200 -91.000 HIS 332 0.900 11.120 -6.095 26.506 -99.200 -91.000 TYR 333 0.840 19.572 -7.191 25.053 -99.200 -91.000 TRP 341 1.040 15.637 -23.640 23.431 -99.200 -91.000 TRP6 341 1.020 15.705 -23.646 21.066 -99.200 -91.000 PHE 349 1.000 12.337 -32.716 23.460 -99.200 -91.000 HIS 353 0.900 14.527 -31.882 19.363 -99.200 -91.000 PHE 360 1.000 26.184 -30.020 21.499 -99.200 -91.000 HIS 369 0.900 28.558 -18.250 30.778 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l3jA1 PRO 8 HA -0.01 -0.06 0.19 -0.51 4.44 4.05 1l3jA1 PRO 8 HB2 -0.02 -0.01 -0.22 -0.04 2.28 2.00 1l3jA1 PRO 8 HB3 -0.02 0.03 -0.02 -0.04 2.02 1.97 1l3jA1 PRO 8 HG2 -0.02 -0.03 -0.15 -0.04 2.03 1.79 1l3jA1 PRO 8 HG3 -0.01 0.00 -0.02 -0.04 2.03 1.97 1l3jA1 PRO 8 HD2 -0.01 -0.06 0.05 -0.04 3.68 3.61 1l3jA1 PRO 8 HD3 -0.01 -0.03 0.01 -0.04 3.65 3.58 1l3jA1 GLN 9 H -0.01 0.23 0.13 -0.55 8.47 8.27 1l3jA1 GLN 9 HA -0.02 0.18 0.87 -0.75 4.36 4.64 1l3jA1 GLN 9 HB2 -0.01 -0.02 -0.02 -0.04 2.15 2.05 1l3jA1 GLN 9 HB3 -0.01 0.07 -0.10 -0.04 2.02 1.93 1l3jA1 GLN 9 HG2 -0.01 -0.04 -0.39 -0.04 2.40 1.92 1l3jA1 GLN 9 HG3 -0.01 -0.02 -0.08 -0.04 2.39 2.23 1l3jA1 GLN 9 HE21 -0.01 0.03 0.05 -0.04 6.97 7.00 1l3jA1 GLN 9 HE22 -0.01 -0.02 -0.05 -0.04 7.69 7.57 1l3jA1 PRO 10 HA -0.02 0.21 0.43 -0.51 4.44 4.55 1l3jA1 PRO 10 HB2 -0.02 -0.09 0.34 -0.04 2.28 2.47 1l3jA1 PRO 10 HB3 -0.03 0.24 0.22 -0.04 2.02 2.41 1l3jA1 PRO 10 HG2 -0.02 -0.02 0.10 -0.04 2.03 2.05 1l3jA1 PRO 10 HG3 -0.02 -0.00 0.08 -0.04 2.03 2.04 1l3jA1 PRO 10 HD2 -0.02 0.43 0.27 -0.04 3.68 4.33 1l3jA1 PRO 10 HD3 -0.02 0.02 0.27 -0.04 3.65 3.88 1l3jA1 ILE 11 H -0.02 0.56 0.06 -0.55 8.25 8.31 1l3jA1 ILE 11 HA -0.01 0.29 0.95 -0.75 4.18 4.64 1l3jA1 ILE 11 HB -0.01 -0.06 -0.07 -0.04 1.89 1.71 1l3jA1 ILE 11 HG12 -0.01 0.09 -0.46 -0.04 1.49 1.07 1l3jA1 ILE 11 HG13 -0.01 -0.07 -0.83 -0.04 1.21 0.25 1l3jA1 ILE 11 HG23 -0.01 -0.00 -0.27 -0.04 0.93 0.61 1l3jA1 ILE 11 HD13 -0.01 -0.04 -0.23 -0.04 0.88 0.56 1l3jA1 ARG 12 H -0.01 0.68 0.03 -0.55 8.46 8.61 1l3jA1 ARG 12 HA -0.01 0.11 0.79 -0.75 4.34 4.47 1l3jA1 ARG 12 HB2 -0.02 0.10 -0.16 -0.04 1.90 1.78 1l3jA1 ARG 12 HB3 -0.01 -0.05 0.08 -0.04 1.80 1.78 1l3jA1 ARG 12 HG2 -0.01 -0.08 -0.15 -0.04 1.67 1.39 1l3jA1 ARG 12 HG3 -0.01 0.04 -0.02 -0.04 1.67 1.64 1l3jA1 ARG 12 HD2 -0.01 -0.07 -0.04 -0.04 3.22 3.06 1l3jA1 ARG 12 HD3 -0.01 -0.13 -0.03 -0.04 3.22 3.01 1l3jA1 GLY 13 H -0.01 0.16 0.04 -0.55 8.43 8.07 1l3jA1 GLY 13 HA2 -0.01 0.03 0.33 -0.51 4.01 3.85 1l3jA1 GLY 13 HA3 -0.01 0.00 0.47 -0.51 4.01 3.97 1l3jA1 ASP 14 H -0.01 0.11 0.22 -0.55 8.40 8.18 1l3jA1 ASP 14 HA -0.01 0.19 0.75 -0.75 4.63 4.81 1l3jA1 ASP 14 HB2 -0.01 0.01 0.19 -0.04 2.71 2.86 1l3jA1 ASP 14 HB3 -0.01 -0.03 0.06 -0.04 2.70 2.68 1l3jA1 LYS 15 H -0.01 0.52 -0.20 -0.55 8.42 8.17 1l3jA1 LYS 15 HA -0.01 0.16 0.95 -0.75 4.32 4.66 1l3jA1 LYS 15 HB2 -0.01 0.10 0.12 -0.04 1.87 2.04 1l3jA1 LYS 15 HB3 -0.01 -0.02 0.08 -0.04 1.79 1.80 1l3jA1 LYS 15 HG2 -0.01 0.02 -0.04 -0.04 1.46 1.39 1l3jA1 LYS 15 HG3 -0.01 -0.11 -0.04 -0.04 1.46 1.26 1l3jA1 LYS 15 HD2 -0.01 0.03 0.02 -0.04 1.69 1.68 1l3jA1 LYS 15 HD3 -0.01 0.02 0.02 -0.04 1.68 1.67 1l3jA1 LYS 15 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 1l3jA1 LYS 15 HE3 -0.01 -0.06 0.00 -0.04 2.99 2.89 1l3jA1 GLY 16 H -0.01 0.05 0.17 -0.55 8.43 8.09 1l3jA1 GLY 16 HA2 -0.02 -0.03 0.40 -0.51 4.01 3.86 1l3jA1 GLY 16 HA3 -0.02 0.36 0.81 -0.51 4.01 4.65 1l3jA1 ALA 17 H -0.02 0.58 0.26 -0.55 8.40 8.68 1l3jA1 ALA 17 HA -0.01 0.04 0.39 -0.75 4.34 4.00 1l3jA1 ALA 17 HB3 -0.01 0.02 -0.05 -0.04 1.41 1.32 1l3jA1 THR 18 H -0.01 0.09 0.08 -0.55 8.28 7.89 1l3jA1 THR 18 HA -0.01 0.07 0.51 -0.75 4.39 4.20 1l3jA1 THR 18 HB -0.01 0.08 0.03 -0.04 4.32 4.38 1l3jA1 THR 18 HG23 -0.01 -0.00 -0.02 -0.04 1.22 1.15 1l3jA1 VAL 19 H -0.01 0.14 0.19 -0.55 8.24 8.01 1l3jA1 VAL 19 HA -0.01 0.07 0.61 -0.75 4.13 4.04 1l3jA1 VAL 19 HB -0.01 0.01 0.14 -0.04 2.12 2.22 1l3jA1 VAL 19 HG13 -0.01 -0.00 -0.06 -0.04 0.97 0.85 1l3jA1 VAL 19 HG23 -0.02 0.01 0.09 -0.04 0.95 0.99 1l3jA1 LYS 20 H -0.01 0.09 0.18 -0.55 8.42 8.13 1l3jA1 LYS 20 HA -0.01 0.22 0.86 -0.75 4.32 4.64 1l3jA1 LYS 20 HB2 -0.01 -0.02 0.07 -0.04 1.87 1.87 1l3jA1 LYS 20 HB3 -0.01 -0.02 0.06 -0.04 1.79 1.79 1l3jA1 LYS 20 HG2 -0.01 0.11 -0.22 -0.04 1.46 1.29 1l3jA1 LYS 20 HG3 -0.01 -0.02 -0.03 -0.04 1.46 1.37 1l3jA1 LYS 20 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.61 1l3jA1 LYS 20 HD3 -0.01 0.07 -0.10 -0.04 1.68 1.61 1l3jA1 LYS 20 HE2 -0.01 0.00 -0.10 -0.04 2.99 2.85 1l3jA1 LYS 20 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1l3jA1 ILE 21 H -0.01 -0.01 0.03 -0.55 8.25 7.72 1l3jA1 ILE 21 HA -0.01 0.22 0.86 -0.75 4.18 4.49 1l3jA1 ILE 21 HB -0.01 0.06 0.14 -0.04 1.89 2.04 1l3jA1 ILE 21 HG12 -0.01 -0.16 0.05 -0.04 1.49 1.33 1l3jA1 ILE 21 HG13 -0.01 0.23 -0.26 -0.04 1.21 1.13 1l3jA1 ILE 21 HG23 -0.01 -0.02 -0.03 -0.04 0.93 0.83 1l3jA1 ILE 21 HD13 -0.01 -0.01 0.01 -0.04 0.88 0.83 1l3jA1 PRO 22 HA -0.01 0.02 0.45 -0.51 4.44 4.39 1l3jA1 PRO 22 HB2 -0.01 -0.00 0.07 -0.04 2.28 2.30 1l3jA1 PRO 22 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 1l3jA1 PRO 22 HG2 -0.01 0.03 0.09 -0.04 2.03 2.10 1l3jA1 PRO 22 HG3 -0.01 0.06 0.09 -0.04 2.03 2.13 1l3jA1 PRO 22 HD2 -0.01 0.08 0.21 -0.04 3.68 3.92 1l3jA1 PRO 22 HD3 -0.01 0.15 0.23 -0.04 3.65 3.98 1l3jA1 ARG 23 H -0.01 0.15 0.23 -0.55 8.46 8.28 1l3jA1 ARG 23 HA -0.01 0.20 0.83 -0.75 4.34 4.60 1l3jA1 ARG 23 HB2 -0.02 -0.09 0.01 -0.04 1.90 1.77 1l3jA1 ARG 23 HB3 -0.01 0.15 -0.19 -0.04 1.80 1.70 1l3jA1 ARG 23 HG2 -0.01 -0.00 0.05 -0.04 1.67 1.66 1l3jA1 ARG 23 HG3 -0.01 -0.15 -0.19 -0.04 1.67 1.28 1l3jA1 ARG 23 HD2 -0.01 0.06 -0.06 -0.04 3.22 3.17 1l3jA1 ARG 23 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.15 1l3jA1 ASN 24 H -0.02 0.25 0.07 -0.55 8.53 8.28 1l3jA1 ASN 24 HA -0.01 0.17 0.85 -0.75 4.76 5.01 1l3jA1 ASN 24 HB2 -0.02 0.10 0.07 -0.04 2.88 2.99 1l3jA1 ASN 24 HB3 -0.02 0.01 0.24 -0.04 2.79 2.98 1l3jA1 ASN 24 HD21 -0.02 0.03 0.01 -0.04 7.03 7.01 1l3jA1 ASN 24 HD22 -0.02 0.07 0.02 -0.04 7.74 7.77 1l3jA1 ILE 25 H -0.01 0.32 -0.01 -0.55 8.25 8.00 1l3jA1 ILE 25 HA -0.02 0.13 0.36 -0.75 4.18 3.90 1l3jA1 ILE 25 HB -0.01 0.05 0.09 -0.04 1.89 1.98 1l3jA1 ILE 25 HG12 -0.01 0.03 -0.00 -0.04 1.49 1.47 1l3jA1 ILE 25 HG13 -0.01 -0.03 -0.02 -0.04 1.21 1.11 1l3jA1 ILE 25 HG23 -0.01 0.00 -0.04 -0.04 0.93 0.84 1l3jA1 ILE 25 HD13 -0.01 0.03 0.04 -0.04 0.88 0.89 1l3jA1 GLU 26 H -0.02 0.09 -0.14 -0.55 8.60 7.99 1l3jA1 GLU 26 HA -0.02 0.12 0.38 -0.75 4.29 4.02 1l3jA1 GLU 26 HB2 -0.02 -0.05 0.06 -0.04 2.09 2.04 1l3jA1 GLU 26 HB3 -0.02 0.06 -0.03 -0.04 1.99 1.95 1l3jA1 GLU 26 HG2 -0.01 0.04 0.02 -0.04 2.34 2.35 1l3jA1 GLU 26 HG3 -0.01 0.05 0.03 -0.04 2.34 2.36 1l3jA1 ARG 27 H -0.03 0.10 -0.23 -0.55 8.46 7.76 1l3jA1 ARG 27 HA -0.04 0.09 0.49 -0.75 4.34 4.12 1l3jA1 ARG 27 HB2 -0.04 0.08 0.08 -0.04 1.90 1.99 1l3jA1 ARG 27 HB3 -0.05 0.04 0.01 -0.04 1.80 1.76 1l3jA1 ARG 27 HG2 -0.04 0.00 -0.04 -0.04 1.67 1.55 1l3jA1 ARG 27 HG3 -0.03 -0.07 0.02 -0.04 1.67 1.55 1l3jA1 ARG 27 HD2 -0.04 0.02 0.01 -0.04 3.22 3.17 1l3jA1 ARG 27 HD3 -0.06 0.02 -0.00 -0.04 3.22 3.13 1l3jA1 ASP 28 H -0.03 0.40 -0.15 -0.55 8.40 8.07 1l3jA1 ASP 28 HA -0.04 0.04 0.36 -0.75 4.63 4.25 1l3jA1 ASP 28 HB2 -0.02 0.07 0.11 -0.04 2.71 2.83 1l3jA1 ASP 28 HB3 -0.03 0.03 -0.06 -0.04 2.70 2.60 1l3jA1 ARG 29 H -0.02 0.42 -0.31 -0.55 8.46 8.00 1l3jA1 ARG 29 HA -0.02 0.05 0.39 -0.75 4.34 4.00 1l3jA1 ARG 29 HB2 -0.02 0.12 0.13 -0.04 1.90 2.09 1l3jA1 ARG 29 HB3 -0.02 -0.05 0.01 -0.04 1.80 1.70 1l3jA1 ARG 29 HG2 -0.01 -0.02 0.02 -0.04 1.67 1.62 1l3jA1 ARG 29 HG3 -0.02 0.11 0.04 -0.04 1.67 1.76 1l3jA1 ARG 29 HD2 -0.01 -0.05 -0.05 -0.04 3.22 3.07 1l3jA1 ARG 29 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.14 1l3jA1 GLN 30 H -0.03 0.24 -0.38 -0.55 8.47 7.74 1l3jA1 GLN 30 HA -0.03 0.07 0.56 -0.75 4.36 4.20 1l3jA1 GLN 30 HB2 -0.05 0.08 0.06 -0.04 2.15 2.20 1l3jA1 GLN 30 HB3 -0.05 -0.08 0.04 -0.04 2.02 1.88 1l3jA1 GLN 30 HG2 -0.02 -0.03 -0.03 -0.04 2.40 2.27 1l3jA1 GLN 30 HG3 -0.03 0.31 0.08 -0.04 2.39 2.71 1l3jA1 GLN 30 HE21 -0.01 -0.06 -0.05 -0.04 6.97 6.81 1l3jA1 GLN 30 HE22 -0.01 0.02 -0.04 -0.04 7.69 7.61 1l3jA1 ASN 31 H -0.05 0.33 -0.43 -0.55 8.53 7.83 1l3jA1 ASN 31 HA -0.08 0.16 0.90 -0.75 4.76 4.98 1l3jA1 ASN 31 HB2 -0.06 0.04 0.15 -0.04 2.88 2.97 1l3jA1 ASN 31 HB3 -0.08 -0.12 0.14 -0.04 2.79 2.68 1l3jA1 ASN 31 HD21 -0.08 -0.07 -0.06 -0.04 7.03 6.78 1l3jA1 ASN 31 HD22 -0.06 -0.02 -0.08 -0.04 7.74 7.53 1l3jA1 PRO 32 HA -0.03 0.10 0.38 -0.51 4.44 4.38 1l3jA1 PRO 32 HB2 -0.02 -0.00 -0.01 -0.04 2.28 2.21 1l3jA1 PRO 32 HB3 -0.02 0.03 0.06 -0.04 2.02 2.05 1l3jA1 PRO 32 HG2 -0.02 0.02 0.02 -0.04 2.03 2.01 1l3jA1 PRO 32 HG3 -0.02 0.19 0.02 -0.04 2.03 2.18 1l3jA1 PRO 32 HD2 -0.05 0.02 0.00 -0.04 3.68 3.62 1l3jA1 PRO 32 HD3 -0.04 0.19 -0.97 -0.04 3.65 2.78 1l3jA1 ASP 33 H -0.05 0.13 -0.26 -0.55 8.40 7.68 1l3jA1 ASP 33 HA -0.04 0.40 0.39 -0.75 4.63 4.63 1l3jA1 ASP 33 HB2 -0.05 -0.02 -0.17 -0.04 2.71 2.42 1l3jA1 ASP 33 HB3 -0.03 -0.02 0.00 -0.04 2.70 2.61 1l3jA1 MET 34 H -0.08 0.29 -0.58 -0.55 8.47 7.56 1l3jA1 MET 34 HA -0.14 0.21 0.78 -0.75 4.52 4.62 1l3jA1 MET 34 HB2 -0.09 0.06 0.09 -0.04 2.15 2.16 1l3jA1 MET 34 HB3 -0.11 -0.01 0.04 -0.04 2.03 1.91 1l3jA1 MET 34 HG2 -0.23 0.29 -0.02 -0.04 2.63 2.63 1l3jA1 MET 34 HG3 -0.13 -0.16 -0.18 -0.04 2.56 2.04 1l3jA1 MET 34 HE3 -0.05 0.03 0.06 -0.04 2.10 2.09 1l3jA1 LEU 35 H -0.06 0.47 0.07 -0.55 8.37 8.30 1l3jA1 LEU 35 HA -0.05 -0.00 0.43 -0.75 4.35 3.98 1l3jA1 LEU 35 HB2 -0.04 -0.02 0.08 -0.04 1.64 1.61 1l3jA1 LEU 35 HB3 -0.04 0.09 0.04 -0.04 1.64 1.69 1l3jA1 LEU 35 HG -0.03 -0.01 -0.30 -0.04 1.64 1.27 1l3jA1 LEU 35 HD13 -0.03 -0.02 0.00 -0.04 0.93 0.84 1l3jA1 LEU 35 HD23 -0.02 -0.01 -0.33 -0.04 0.89 0.48 1l3jA1 VAL 36 H -0.04 0.38 -0.27 -0.55 8.24 7.75 1l3jA1 VAL 36 HA -0.03 0.16 0.68 -0.75 4.13 4.19 1l3jA1 VAL 36 HB -0.02 0.03 0.16 -0.04 2.12 2.25 1l3jA1 VAL 36 HG13 -0.02 -0.01 -0.13 -0.04 0.97 0.78 1l3jA1 VAL 36 HG23 -0.02 -0.06 -0.13 -0.04 0.95 0.69 1l3jA1 PRO 37 HA -0.05 0.21 0.48 -0.51 4.44 4.57 1l3jA1 PRO 37 HB2 -0.05 0.03 -0.05 -0.04 2.28 2.18 1l3jA1 PRO 37 HB3 -0.08 -0.06 0.16 -0.04 2.02 2.00 1l3jA1 PRO 37 HG2 -0.08 -0.03 -0.00 -0.04 2.03 1.88 1l3jA1 PRO 37 HG3 -0.09 0.10 -0.06 -0.04 2.03 1.94 1l3jA1 PRO 37 HD2 -0.04 0.03 -0.05 -0.04 3.68 3.58 1l3jA1 PRO 37 HD3 -0.05 0.25 -0.75 -0.04 3.65 3.05 1l3jA1 PRO 38 HA 0.00 0.07 0.45 -0.51 4.44 4.45 1l3jA1 PRO 38 HB2 0.03 -0.08 -0.02 -0.04 2.28 2.17 1l3jA1 PRO 38 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 1l3jA1 PRO 38 HG2 0.06 -0.00 0.01 -0.04 2.03 2.06 1l3jA1 PRO 38 HG3 0.03 0.08 0.04 -0.04 2.03 2.14 1l3jA1 PRO 38 HD2 -0.02 0.04 0.21 -0.04 3.68 3.86 1l3jA1 PRO 38 HD3 -0.02 0.27 0.25 -0.04 3.65 4.10 1l3jA1 GLU 39 H 0.00 0.11 0.15 -0.55 8.60 8.32 1l3jA1 GLU 39 HA -0.00 0.16 0.38 -0.75 4.29 4.07 1l3jA1 GLU 39 HB2 -0.00 0.00 0.12 -0.04 2.09 2.16 1l3jA1 GLU 39 HB3 -0.00 -0.05 0.05 -0.04 1.99 1.95 1l3jA1 GLU 39 HG2 -0.00 -0.04 -0.01 -0.04 2.34 2.25 1l3jA1 GLU 39 HG3 0.00 0.04 -0.04 -0.04 2.34 2.31 1l3jA1 THR 40 H 0.01 -0.07 -0.41 -0.55 8.28 7.27 1l3jA1 THR 40 HA 0.02 0.15 0.43 -0.75 4.39 4.25 1l3jA1 THR 40 HB 0.03 0.01 -0.02 -0.04 4.32 4.30 1l3jA1 THR 40 HG23 -0.00 -0.01 -0.06 -0.04 1.22 1.10 1l3jA1 ASP 41 H 0.02 0.35 -0.45 -0.55 8.40 7.78 1l3jA1 ASP 41 HA 0.06 0.01 0.40 -0.75 4.63 4.35 1l3jA1 ASP 41 HB2 -0.01 0.20 0.07 -0.04 2.71 2.93 1l3jA1 ASP 41 HB3 -0.03 0.04 0.02 -0.04 2.70 2.69 1l3jA1 HIS 42 H 0.08 0.55 0.39 -0.55 8.41 8.90 1l3jA1 HIS 42 HA -0.06 -0.01 0.55 -0.75 4.63 4.35 1l3jA1 HIS 42 HB2 -0.03 0.19 -0.23 -0.04 3.26 3.15 1l3jA1 HIS 42 HB3 -0.04 0.09 -0.02 -0.04 3.20 3.19 1l3jA1 HIS 42 HD2 -0.04 0.01 0.05 -0.04 6.97 6.95 1l3jA1 HIS 42 HE1 -0.15 -0.07 0.00 -0.04 7.75 7.49 1l3jA1 GLY 43 H -0.63 0.06 0.14 -0.55 8.43 7.45 1l3jA1 GLY 43 HA2 -0.28 -0.05 0.39 -0.51 4.01 3.57 1l3jA1 GLY 43 HA3 -0.45 0.17 0.48 -0.51 4.01 3.71 1l3jA1 THR 44 H 0.10 0.09 0.14 -0.55 8.28 8.07 1l3jA1 THR 44 HA 0.04 0.08 0.54 -0.75 4.39 4.29 1l3jA1 THR 44 HB 0.12 -0.00 0.13 -0.04 4.32 4.52 1l3jA1 THR 44 HG23 0.05 -0.00 -0.14 -0.04 1.22 1.08 1l3jA1 VAL 45 H 0.08 0.28 0.19 -0.55 8.24 8.23 1l3jA1 VAL 45 HA 0.11 0.10 0.73 -0.75 4.13 4.31 1l3jA1 VAL 45 HB 0.13 -0.01 -0.01 -0.04 2.12 2.20 1l3jA1 VAL 45 HG13 0.21 0.05 -0.07 -0.04 0.97 1.12 1l3jA1 VAL 45 HG23 0.14 0.02 -0.42 -0.04 0.95 0.65 1l3jA1 SER 46 H 0.08 0.10 0.07 -0.55 8.46 8.16 1l3jA1 SER 46 HA 0.06 0.03 0.42 -0.75 4.49 4.25 1l3jA1 SER 46 HB2 0.03 0.01 0.03 -0.04 3.95 3.99 1l3jA1 SER 46 HB3 0.01 0.02 0.06 -0.04 3.93 3.98 1l3jA1 ASN 47 H 0.05 0.06 0.18 -0.55 8.53 8.28 1l3jA1 ASN 47 HA 0.20 0.10 0.52 -0.75 4.76 4.83 1l3jA1 ASN 47 HB2 0.09 0.04 0.18 -0.04 2.88 3.14 1l3jA1 ASN 47 HB3 0.04 -0.03 0.19 -0.04 2.79 2.94 1l3jA1 ASN 47 HD21 0.13 0.53 0.18 -0.04 7.03 7.82 1l3jA1 ASN 47 HD22 0.11 -0.03 0.05 -0.04 7.74 7.83 1l3jA1 MET 48 H -0.73 0.16 0.16 -0.55 8.47 7.52 1l3jA1 MET 48 HA -0.18 0.14 0.81 -0.75 4.52 4.53 1l3jA1 MET 48 HB2 -1.32 -0.02 0.10 -0.04 2.15 0.86 1l3jA1 MET 48 HB3 -0.26 0.10 0.29 -0.04 2.03 2.11 1l3jA1 MET 48 HG2 -0.25 0.20 -0.21 -0.04 2.63 2.33 1l3jA1 MET 48 HG3 -0.14 -0.00 -0.00 -0.04 2.56 2.37 1l3jA1 MET 48 HE3 0.08 0.02 -0.08 -0.04 2.10 2.08 1l3jA1 LYS 49 H -0.12 0.14 -0.04 -0.55 8.42 7.85 1l3jA1 LYS 49 HA 0.09 0.44 0.96 -0.75 4.32 5.06 1l3jA1 LYS 49 HB2 -0.30 0.07 -0.11 -0.04 1.87 1.49 1l3jA1 LYS 49 HB3 -0.10 -0.09 0.05 -0.04 1.79 1.61 1l3jA1 LYS 49 HG2 -0.08 -0.08 -0.40 -0.04 1.46 0.86 1l3jA1 LYS 49 HG3 -0.09 0.02 0.02 -0.04 1.46 1.37 1l3jA1 LYS 49 HD2 -0.43 0.23 0.10 -0.04 1.69 1.55 1l3jA1 LYS 49 HD3 -0.12 -0.09 -0.01 -0.04 1.68 1.42 1l3jA1 LYS 49 HE2 -0.14 -0.14 -0.08 -0.04 2.99 2.59 1l3jA1 LYS 49 HE3 -0.19 -0.04 0.00 -0.04 2.99 2.72 1l3jA1 PHE 50 H 0.11 0.55 0.31 -0.55 8.34 8.75 1l3jA1 PHE 50 HA -0.03 0.10 0.64 -0.75 4.62 4.57 1l3jA1 PHE 50 HB2 -0.06 0.07 -0.36 -0.04 3.15 2.76 1l3jA1 PHE 50 HB3 -0.08 -0.06 -0.09 -0.04 3.06 2.79 1l3jA1 PHE 50 HD2 -0.07 0.00 -0.17 -0.04 7.28 7.01 1l3jA1 PHE 50 HE2 -0.01 0.04 -0.04 -0.04 7.38 7.32 1l3jA1 PHE 50 HZ -0.00 0.07 0.07 -0.04 7.32 7.42 1l3jA1 SER 51 H -0.58 0.23 0.15 -0.55 8.46 7.72 1l3jA1 SER 51 HA 0.07 0.10 1.01 -0.75 4.49 4.92 1l3jA1 SER 51 HB2 -0.07 0.12 0.05 -0.04 3.95 4.01 1l3jA1 SER 51 HB3 -0.16 0.08 0.12 -0.04 3.93 3.92 1l3jA1 PHE 52 H 0.34 0.16 0.15 -0.55 8.34 8.44 1l3jA1 PHE 52 HA 0.23 0.15 0.31 -0.75 4.62 4.56 1l3jA1 PHE 52 HB2 0.20 -0.06 0.10 -0.04 3.15 3.36 1l3jA1 PHE 52 HB3 0.15 0.06 -0.07 -0.04 3.06 3.16 1l3jA1 PHE 52 HD2 0.30 -0.01 -0.16 -0.04 7.28 7.37 1l3jA1 PHE 52 HE2 0.18 0.08 -0.16 -0.04 7.38 7.43 1l3jA1 PHE 52 HZ 0.20 -0.01 -0.30 -0.04 7.32 7.17 1l3jA1 SER 53 H 0.18 -0.02 -0.26 -0.55 8.46 7.81 1l3jA1 SER 53 HA 0.10 0.14 0.40 -0.75 4.49 4.37 1l3jA1 SER 53 HB2 0.04 -0.05 -0.00 -0.04 3.95 3.90 1l3jA1 SER 53 HB3 0.03 0.06 0.06 -0.04 3.93 4.04 1l3jA1 ASP 54 H 0.06 0.41 -0.63 -0.55 8.40 7.69 1l3jA1 ASP 54 HA 0.02 0.16 0.78 -0.75 4.63 4.83 1l3jA1 ASP 54 HB2 -0.38 0.08 0.14 -0.04 2.71 2.51 1l3jA1 ASP 54 HB3 -0.13 0.01 0.22 -0.04 2.70 2.75 1l3jA1 THR 55 H 0.16 0.40 -0.37 -0.55 8.28 7.93 1l3jA1 THR 55 HA 0.20 0.18 1.02 -0.75 4.39 5.04 1l3jA1 THR 55 HB 0.20 -0.03 0.18 -0.04 4.32 4.62 1l3jA1 THR 55 HG23 0.26 0.01 -0.13 -0.04 1.22 1.33 1l3jA1 HIS 56 H 0.22 0.11 0.17 -0.55 8.41 8.36 1l3jA1 HIS 56 HA 0.04 0.06 0.51 -0.75 4.63 4.49 1l3jA1 HIS 56 HB2 0.04 0.03 0.11 -0.04 3.26 3.39 1l3jA1 HIS 56 HB3 0.04 -0.03 0.18 -0.04 3.20 3.35 1l3jA1 HIS 56 HD2 0.01 0.00 0.01 -0.04 6.97 6.95 1l3jA1 HIS 56 HE1 0.01 -0.04 -0.12 -0.04 7.75 7.55 1l3jA1 ASN 57 H -0.31 0.15 0.18 -0.55 8.53 8.00 1l3jA1 ASN 57 HA -0.04 0.19 0.89 -0.75 4.76 5.04 1l3jA1 ASN 57 HB2 -0.15 0.07 0.05 -0.04 2.88 2.81 1l3jA1 ASN 57 HB3 -0.20 -0.04 0.10 -0.04 2.79 2.61 1l3jA1 ASN 57 HD21 -1.33 -0.02 -0.12 -0.04 7.03 5.52 1l3jA1 ASN 57 HD22 -0.43 0.00 -0.06 -0.04 7.74 7.20 1l3jA1 ARG 58 H 0.06 0.64 0.29 -0.55 8.46 8.90 1l3jA1 ARG 58 HA 0.02 0.05 0.62 -0.75 4.34 4.27 1l3jA1 ARG 58 HB2 0.16 -0.02 0.11 -0.04 1.90 2.11 1l3jA1 ARG 58 HB3 0.16 0.07 0.27 -0.04 1.80 2.25 1l3jA1 ARG 58 HG2 0.12 -0.00 -0.32 -0.04 1.67 1.43 1l3jA1 ARG 58 HG3 0.07 0.02 -0.03 -0.04 1.67 1.69 1l3jA1 ARG 58 HD2 -0.10 -0.02 -0.04 -0.04 3.22 3.02 1l3jA1 ARG 58 HD3 -0.09 -0.03 -0.08 -0.04 3.22 2.99 1l3jA1 LEU 59 H 0.02 0.18 0.26 -0.55 8.37 8.29 1l3jA1 LEU 59 HA 0.14 0.18 0.98 -0.75 4.35 4.90 1l3jA1 LEU 59 HB2 0.04 -0.04 0.14 -0.04 1.64 1.74 1l3jA1 LEU 59 HB3 0.07 0.04 0.07 -0.04 1.64 1.77 1l3jA1 LEU 59 HG -0.05 0.15 0.07 -0.04 1.64 1.77 1l3jA1 LEU 59 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.88 1l3jA1 LEU 59 HD23 -0.03 -0.02 -0.21 -0.04 0.89 0.60 1l3jA1 GLU 60 H 0.14 0.74 0.38 -0.55 8.60 9.31 1l3jA1 GLU 60 HA 0.11 0.17 0.87 -0.75 4.29 4.68 1l3jA1 GLU 60 HB2 0.16 -0.03 -0.21 -0.04 2.09 1.96 1l3jA1 GLU 60 HB3 0.17 0.13 0.06 -0.04 1.99 2.31 1l3jA1 GLU 60 HG2 0.22 -0.06 -0.58 -0.04 2.34 1.88 1l3jA1 GLU 60 HG3 0.45 -0.04 -0.16 -0.04 2.34 2.55 1l3jA1 LYS 61 H 0.10 0.23 0.16 -0.55 8.42 8.35 1l3jA1 LYS 61 HA 0.07 0.05 0.61 -0.75 4.32 4.30 1l3jA1 LYS 61 HB2 0.10 0.05 0.31 -0.04 1.87 2.28 1l3jA1 LYS 61 HB3 0.07 -0.01 0.13 -0.04 1.79 1.94 1l3jA1 LYS 61 HG2 0.06 0.01 0.06 -0.04 1.46 1.55 1l3jA1 LYS 61 HG3 0.07 0.01 0.11 -0.04 1.46 1.60 1l3jA1 LYS 61 HD2 0.06 0.02 0.10 -0.04 1.69 1.83 1l3jA1 LYS 61 HD3 0.06 -0.01 0.07 -0.04 1.68 1.75 1l3jA1 LYS 61 HE2 0.04 -0.01 0.03 -0.04 2.99 3.01 1l3jA1 LYS 61 HE3 0.04 0.01 0.04 -0.04 2.99 3.05 1l3jA1 GLY 62 H 0.06 0.21 0.24 -0.55 8.43 8.39 1l3jA1 GLY 62 HA2 0.02 -0.02 0.26 -0.51 4.01 3.77 1l3jA1 GLY 62 HA3 0.03 0.19 0.68 -0.51 4.01 4.39 1l3jA1 GLY 63 H 0.06 0.49 0.07 -0.55 8.43 8.50 1l3jA1 GLY 63 HA2 -0.04 -0.05 0.24 -0.51 4.01 3.65 1l3jA1 GLY 63 HA3 -0.07 0.38 0.84 -0.51 4.01 4.66 1l3jA1 TYR 64 H -0.27 0.53 0.40 -0.55 8.29 8.40 1l3jA1 TYR 64 HA 0.07 0.25 0.74 -0.75 4.56 4.87 1l3jA1 TYR 64 HB2 0.02 0.01 -0.00 -0.04 3.06 3.04 1l3jA1 TYR 64 HB3 0.02 0.02 -0.13 -0.04 2.98 2.85 1l3jA1 TYR 64 HD2 -0.01 0.04 -0.34 -0.04 7.15 6.79 1l3jA1 TYR 64 HE2 -0.05 0.01 -0.15 -0.04 6.85 6.62 1l3jA1 ALA 65 H 0.27 0.48 0.28 -0.55 8.40 8.88 1l3jA1 ALA 65 HA 0.19 0.33 0.83 -0.75 4.34 4.94 1l3jA1 ALA 65 HB3 0.23 -0.00 -0.07 -0.04 1.41 1.53 1l3jA1 ARG 66 H 0.17 0.55 0.36 -0.55 8.46 8.98 1l3jA1 ARG 66 HA 0.21 0.21 0.92 -0.75 4.34 4.93 1l3jA1 ARG 66 HB2 0.31 0.05 -0.00 -0.04 1.90 2.21 1l3jA1 ARG 66 HB3 0.13 0.04 -0.04 -0.04 1.80 1.88 1l3jA1 ARG 66 HG2 0.12 0.02 0.03 -0.04 1.67 1.80 1l3jA1 ARG 66 HG3 0.14 -0.09 0.01 -0.04 1.67 1.69 1l3jA1 ARG 66 HD2 0.23 0.16 -0.11 -0.04 3.22 3.46 1l3jA1 ARG 66 HD3 -0.00 0.01 -0.13 -0.04 3.22 3.05 1l3jA1 GLU 67 H 0.26 0.25 0.22 -0.55 8.60 8.78 1l3jA1 GLU 67 HA 0.52 0.24 1.18 -0.75 4.29 5.48 1l3jA1 GLU 67 HB2 0.26 0.11 -0.01 -0.04 2.09 2.41 1l3jA1 GLU 67 HB3 0.28 -0.05 -0.20 -0.04 1.99 1.98 1l3jA1 GLU 67 HG2 0.16 -0.03 0.05 -0.04 2.34 2.48 1l3jA1 GLU 67 HG3 0.12 -0.04 -0.19 -0.04 2.34 2.19 1l3jA1 VAL 68 H 0.20 0.67 0.29 -0.55 8.24 8.86 1l3jA1 VAL 68 HA -0.14 0.12 0.86 -0.75 4.13 4.22 1l3jA1 VAL 68 HB -0.08 -0.01 0.13 -0.04 2.12 2.12 1l3jA1 VAL 68 HG13 -0.15 0.02 -0.13 -0.04 0.97 0.66 1l3jA1 VAL 68 HG23 -0.65 0.00 -0.28 -0.04 0.95 -0.02 1l3jA1 THR 69 H -0.10 0.11 0.12 -0.55 8.28 7.86 1l3jA1 THR 69 HA 0.05 0.27 1.06 -0.75 4.39 5.01 1l3jA1 THR 69 HB 0.04 0.29 0.27 -0.04 4.32 4.88 1l3jA1 THR 69 HG23 0.12 0.03 -0.21 -0.04 1.22 1.12 1l3jA1 VAL 70 H -0.02 0.70 0.26 -0.55 8.24 8.63 1l3jA1 VAL 70 HA -0.09 0.30 0.19 -0.75 4.13 3.78 1l3jA1 VAL 70 HB -0.04 0.04 -0.01 -0.04 2.12 2.06 1l3jA1 VAL 70 HG13 -0.04 0.00 -0.22 -0.04 0.97 0.68 1l3jA1 VAL 70 HG23 -0.07 -0.00 -0.10 -0.04 0.95 0.73 1l3jA1 ARG 71 H -0.07 0.03 -0.45 -0.55 8.46 7.43 1l3jA1 ARG 71 HA -0.07 0.14 0.44 -0.75 4.34 4.09 1l3jA1 ARG 71 HB2 -0.07 -0.04 -0.02 -0.04 1.90 1.72 1l3jA1 ARG 71 HB3 -0.06 0.03 0.06 -0.04 1.80 1.79 1l3jA1 ARG 71 HG2 -0.05 0.04 -0.04 -0.04 1.67 1.57 1l3jA1 ARG 71 HG3 -0.05 -0.03 -0.04 -0.04 1.67 1.50 1l3jA1 ARG 71 HD2 -0.05 0.00 -0.00 -0.04 3.22 3.13 1l3jA1 ARG 71 HD3 -0.06 0.00 -0.02 -0.04 3.22 3.10 1l3jA1 GLU 72 H -0.20 0.31 -0.39 -0.55 8.60 7.78 1l3jA1 GLU 72 HA -0.35 0.19 0.86 -0.75 4.29 4.24 1l3jA1 GLU 72 HB2 -0.52 -0.05 0.17 -0.04 2.09 1.66 1l3jA1 GLU 72 HB3 -1.79 0.01 -0.01 -0.04 1.99 0.16 1l3jA1 GLU 72 HG2 -0.36 0.07 0.09 -0.04 2.34 2.10 1l3jA1 GLU 72 HG3 -0.33 0.08 0.02 -0.04 2.34 2.08 1l3jA1 LEU 73 H -0.23 0.60 0.07 -0.55 8.37 8.26 1l3jA1 LEU 73 HA -0.10 0.19 0.76 -0.75 4.35 4.44 1l3jA1 LEU 73 HB2 -0.15 -0.02 -0.18 -0.04 1.64 1.25 1l3jA1 LEU 73 HB3 -0.11 0.04 0.06 -0.04 1.64 1.59 1l3jA1 LEU 73 HG -0.17 -0.18 -0.14 -0.04 1.64 1.11 1l3jA1 LEU 73 HD13 -0.01 0.02 -0.27 -0.04 0.93 0.63 1l3jA1 LEU 73 HD23 -0.04 0.01 -0.26 -0.04 0.89 0.56 1l3jA1 PRO 74 HA -0.09 0.16 0.36 -0.51 4.44 4.36 1l3jA1 PRO 74 HB2 -0.05 -0.03 -0.03 -0.04 2.28 2.13 1l3jA1 PRO 74 HB3 -0.05 0.02 0.05 -0.04 2.02 2.00 1l3jA1 PRO 74 HG2 -0.03 0.00 0.02 -0.04 2.03 1.99 1l3jA1 PRO 74 HG3 -0.05 0.12 -0.05 -0.04 2.03 2.01 1l3jA1 PRO 74 HD2 -0.05 0.04 0.12 -0.04 3.68 3.75 1l3jA1 PRO 74 HD3 -0.07 0.38 -0.15 -0.04 3.65 3.76 1l3jA1 ILE 75 H -0.15 0.14 -0.31 -0.55 8.25 7.39 1l3jA1 ILE 75 HA -0.15 0.06 0.41 -0.75 4.18 3.75 1l3jA1 ILE 75 HB -0.10 0.03 0.04 -0.04 1.89 1.81 1l3jA1 ILE 75 HG12 0.04 0.05 -0.08 -0.04 1.49 1.46 1l3jA1 ILE 75 HG13 -0.15 -0.07 -0.04 -0.04 1.21 0.91 1l3jA1 ILE 75 HG23 -0.38 -0.00 -0.16 -0.04 0.93 0.35 1l3jA1 ILE 75 HD13 -0.01 -0.01 0.04 -0.04 0.88 0.86 1l3jA1 SER 76 H -0.35 0.42 -0.31 -0.55 8.46 7.67 1l3jA1 SER 76 HA -0.86 0.01 0.66 -0.75 4.49 3.55 1l3jA1 SER 76 HB2 -0.53 -0.02 -0.01 -0.04 3.95 3.35 1l3jA1 SER 76 HB3 -0.12 0.13 0.15 -0.04 3.93 4.05 1l3jA1 GLU 77 H -0.19 0.34 0.10 -0.55 8.60 8.31 1l3jA1 GLU 77 HA -0.06 0.13 0.59 -0.75 4.29 4.20 1l3jA1 GLU 77 HB2 -0.06 -0.00 0.09 -0.04 2.09 2.09 1l3jA1 GLU 77 HB3 -0.03 -0.05 0.08 -0.04 1.99 1.96 1l3jA1 GLU 77 HG2 -0.06 0.01 -0.02 -0.04 2.34 2.23 1l3jA1 GLU 77 HG3 -0.11 0.17 -0.04 -0.04 2.34 2.32 1l3jA1 ASN 78 H 0.01 0.10 -0.04 -0.55 8.53 8.05 1l3jA1 ASN 78 HA 0.03 0.15 0.87 -0.75 4.76 5.06 1l3jA1 ASN 78 HB2 0.07 0.08 0.10 -0.04 2.88 3.09 1l3jA1 ASN 78 HB3 0.08 0.01 0.04 -0.04 2.79 2.87 1l3jA1 ASN 78 HD21 0.23 -0.02 -0.01 -0.04 7.03 7.20 1l3jA1 ASN 78 HD22 0.15 0.07 0.05 -0.04 7.74 7.97 1l3jA1 LEU 79 H 0.03 0.19 -0.20 -0.55 8.37 7.83 1l3jA1 LEU 79 HA -0.11 0.29 0.81 -0.75 4.35 4.58 1l3jA1 LEU 79 HB2 -0.05 -0.06 -0.08 -0.04 1.64 1.42 1l3jA1 LEU 79 HB3 -0.61 0.07 -0.10 -0.04 1.64 0.96 1l3jA1 LEU 79 HG -0.01 -0.09 -0.63 -0.04 1.64 0.87 1l3jA1 LEU 79 HD13 -0.01 -0.03 -0.21 -0.04 0.93 0.64 1l3jA1 LEU 79 HD23 -0.20 0.03 -0.16 -0.04 0.89 0.52 1l3jA1 ALA 80 H -0.17 0.53 0.29 -0.55 8.40 8.50 1l3jA1 ALA 80 HA 0.02 0.25 0.91 -0.75 4.34 4.77 1l3jA1 ALA 80 HB3 0.09 -0.02 0.09 -0.04 1.41 1.53 1l3jA1 SER 81 H 0.15 0.59 0.36 -0.55 8.46 9.01 1l3jA1 SER 81 HA -0.02 0.20 1.02 -0.75 4.49 4.94 1l3jA1 SER 81 HB2 -0.37 -0.00 -0.17 -0.04 3.95 3.37 1l3jA1 SER 81 HB3 0.57 -0.06 0.03 -0.04 3.93 4.43 1l3jA1 VAL 82 H 0.14 0.54 0.32 -0.55 8.24 8.70 1l3jA1 VAL 82 HA 0.35 0.27 1.08 -0.75 4.13 5.08 1l3jA1 VAL 82 HB 0.33 -0.06 0.01 -0.04 2.12 2.36 1l3jA1 VAL 82 HG13 0.20 -0.00 -0.31 -0.04 0.97 0.82 1l3jA1 VAL 82 HG23 0.38 -0.01 -0.30 -0.04 0.95 0.98 1l3jA1 ASN 83 H 0.03 0.76 0.35 -0.55 8.53 9.12 1l3jA1 ASN 83 HA -0.31 0.23 0.95 -0.75 4.76 4.88 1l3jA1 ASN 83 HB2 -1.29 -0.01 0.05 -0.04 2.88 1.59 1l3jA1 ASN 83 HB3 -0.58 -0.03 0.21 -0.04 2.79 2.35 1l3jA1 ASN 83 HD21 -0.09 -0.05 -0.16 -0.04 7.03 6.69 1l3jA1 ASN 83 HD22 -0.26 0.21 0.01 -0.04 7.74 7.67 1l3jA1 MET 84 H -0.42 0.52 0.26 -0.55 8.47 8.29 1l3jA1 MET 84 HA -0.17 0.28 1.13 -0.75 4.52 5.01 1l3jA1 MET 84 HB2 -0.09 -0.05 -0.12 -0.04 2.15 1.85 1l3jA1 MET 84 HB3 -0.94 -0.05 -0.02 -0.04 2.03 0.98 1l3jA1 MET 84 HG2 -0.27 -0.03 -0.32 -0.04 2.63 1.96 1l3jA1 MET 84 HG3 -0.11 0.15 0.02 -0.04 2.56 2.59 1l3jA1 MET 84 HE3 0.07 -0.01 -0.15 -0.04 2.10 1.98 1l3jA1 ARG 85 H -0.41 0.71 0.37 -0.55 8.46 8.58 1l3jA1 ARG 85 HA -0.35 0.25 1.10 -0.75 4.34 4.59 1l3jA1 ARG 85 HB2 -1.50 -0.03 -0.09 -0.04 1.90 0.25 1l3jA1 ARG 85 HB3 -1.25 -0.13 0.09 -0.04 1.80 0.48 1l3jA1 ARG 85 HG2 -0.27 -0.01 0.05 -0.04 1.67 1.39 1l3jA1 ARG 85 HG3 -0.44 -0.04 -0.05 -0.04 1.67 1.09 1l3jA1 ARG 85 HD2 -0.24 -0.04 -0.23 -0.04 3.22 2.67 1l3jA1 ARG 85 HD3 -0.09 0.19 0.02 -0.04 3.22 3.31 1l3jA1 LEU 86 H -0.04 0.79 0.39 -0.55 8.37 8.97 1l3jA1 LEU 86 HA -0.05 0.29 1.11 -0.75 4.35 4.95 1l3jA1 LEU 86 HB2 0.14 -0.10 0.07 -0.04 1.64 1.70 1l3jA1 LEU 86 HB3 0.03 0.13 0.03 -0.04 1.64 1.79 1l3jA1 LEU 86 HG 0.15 -0.09 -0.39 -0.04 1.64 1.26 1l3jA1 LEU 86 HD13 0.19 0.02 -0.22 -0.04 0.93 0.88 1l3jA1 LEU 86 HD23 -0.01 0.04 -0.22 -0.04 0.89 0.66 1l3jA1 LYS 87 H -0.01 0.69 0.29 -0.55 8.42 8.83 1l3jA1 LYS 87 HA 0.02 0.10 0.60 -0.75 4.32 4.29 1l3jA1 LYS 87 HB2 0.01 -0.03 0.07 -0.04 1.87 1.88 1l3jA1 LYS 87 HB3 0.02 0.07 0.10 -0.04 1.79 1.94 1l3jA1 LYS 87 HG2 0.02 0.03 -0.04 -0.04 1.46 1.42 1l3jA1 LYS 87 HG3 -0.00 0.01 -0.26 -0.04 1.46 1.16 1l3jA1 LYS 87 HD2 0.04 -0.00 -0.06 -0.04 1.69 1.63 1l3jA1 LYS 87 HD3 0.03 -0.15 -0.03 -0.04 1.68 1.48 1l3jA1 LYS 87 HE2 0.02 0.07 0.00 -0.04 2.99 3.05 1l3jA1 LYS 87 HE3 0.03 0.02 -0.00 -0.04 2.99 3.00 1l3jA1 PRO 88 HA 0.01 0.17 0.37 -0.51 4.44 4.49 1l3jA1 PRO 88 HB2 0.01 -0.03 0.09 -0.04 2.28 2.31 1l3jA1 PRO 88 HB3 0.01 0.03 0.02 -0.04 2.02 2.04 1l3jA1 PRO 88 HG2 0.03 0.04 0.03 -0.04 2.03 2.09 1l3jA1 PRO 88 HG3 0.05 0.04 -0.27 -0.04 2.03 1.81 1l3jA1 PRO 88 HD2 0.03 0.06 0.17 -0.04 3.68 3.90 1l3jA1 PRO 88 HD3 0.04 0.12 0.18 -0.04 3.65 3.95 1l3jA1 GLY 89 H -0.01 0.36 -0.00 -0.55 8.43 8.23 1l3jA1 GLY 89 HA2 -0.04 0.05 0.30 -0.51 4.01 3.81 1l3jA1 GLY 89 HA3 -0.02 0.15 0.35 -0.51 4.01 3.98 1l3jA1 ALA 90 H -0.03 0.41 -0.56 -0.55 8.40 7.67 1l3jA1 ALA 90 HA -0.13 0.06 0.54 -0.75 4.34 4.05 1l3jA1 ALA 90 HB3 -0.04 -0.05 0.08 -0.04 1.41 1.36 1l3jA1 ILE 91 H -0.44 0.64 0.35 -0.55 8.25 8.24 1l3jA1 ILE 91 HA -0.18 0.26 1.15 -0.75 4.18 4.66 1l3jA1 ILE 91 HB -1.42 -0.04 0.07 -0.04 1.89 0.46 1l3jA1 ILE 91 HG12 -0.19 -0.01 -0.09 -0.04 1.49 1.15 1l3jA1 ILE 91 HG13 -0.31 0.19 -0.14 -0.04 1.21 0.91 1l3jA1 ILE 91 HG23 -0.15 -0.04 -0.37 -0.04 0.93 0.34 1l3jA1 ILE 91 HD13 -0.19 -0.02 -0.07 -0.04 0.88 0.56 1l3jA1 ARG 92 H -0.05 0.84 0.34 -0.55 8.46 9.04 1l3jA1 ARG 92 HA -0.10 0.18 0.84 -0.75 4.34 4.50 1l3jA1 ARG 92 HB2 0.08 -0.03 0.02 -0.04 1.90 1.93 1l3jA1 ARG 92 HB3 0.11 -0.10 0.23 -0.04 1.80 2.00 1l3jA1 ARG 92 HG2 0.23 -0.07 -0.10 -0.04 1.67 1.68 1l3jA1 ARG 92 HG3 0.13 0.11 -0.20 -0.04 1.67 1.67 1l3jA1 ARG 92 HD2 -0.38 0.31 0.07 -0.04 3.22 3.18 1l3jA1 ARG 92 HD3 -0.24 -0.06 -0.09 -0.04 3.22 2.79 1l3jA1 GLU 93 H 0.08 0.52 0.03 -0.55 8.60 8.70 1l3jA1 GLU 93 HA 0.27 -0.03 0.27 -0.75 4.29 4.05 1l3jA1 GLU 93 HB2 0.33 -0.04 -0.01 -0.04 2.09 2.34 1l3jA1 GLU 93 HB3 0.16 -0.01 0.10 -0.04 1.99 2.20 1l3jA1 GLU 93 HG2 0.18 0.33 -0.13 -0.04 2.34 2.68 1l3jA1 GLU 93 HG3 0.21 0.03 0.09 -0.04 2.34 2.63 1l3jA1 LEU 94 H 0.17 0.03 0.17 -0.55 8.37 8.19 1l3jA1 LEU 94 HA 0.00 0.31 0.53 -0.75 4.35 4.44 1l3jA1 LEU 94 HB2 0.13 -0.15 0.17 -0.04 1.64 1.75 1l3jA1 LEU 94 HB3 0.09 0.05 -0.00 -0.04 1.64 1.74 1l3jA1 LEU 94 HG 0.05 -0.02 0.05 -0.04 1.64 1.68 1l3jA1 LEU 94 HD13 0.06 -0.00 -0.02 -0.04 0.93 0.92 1l3jA1 LEU 94 HD23 -0.03 0.03 -0.18 -0.04 0.89 0.67 1l3jA1 HIS 95 H -0.34 0.63 0.50 -0.55 8.41 8.66 1l3jA1 HIS 95 HA 0.12 0.07 0.80 -0.75 4.63 4.87 1l3jA1 HIS 95 HB2 -0.12 -0.00 0.03 -0.04 3.26 3.12 1l3jA1 HIS 95 HB3 -0.01 -0.02 -0.29 -0.04 3.20 2.84 1l3jA1 HIS 95 HD2 -0.34 -0.04 -0.33 -0.04 6.97 6.22 1l3jA1 HIS 95 HE1 0.19 -0.08 -0.20 -0.04 7.75 7.63 1l3jA1 TRP 96 H -0.15 0.47 0.37 -0.55 7.97 8.11 1l3jA1 TRP 96 HA -0.50 0.18 0.52 -0.75 4.62 4.07 1l3jA1 TRP 96 HB2 -0.11 0.06 -0.25 -0.04 3.23 2.89 1l3jA1 TRP 96 HB3 -0.19 -0.01 -0.31 -0.04 3.23 2.68 1l3jA1 TRP 96 HD1 -0.12 0.02 -0.20 -0.04 7.22 6.88 1l3jA1 TRP 96 HE1 -0.95 -0.01 -0.11 -0.04 10.20 9.08 1l3jA1 TRP 96 HE3 -0.04 -0.08 -0.21 -0.04 7.59 7.22 1l3jA1 TRP 96 HZ2 -1.04 0.01 -0.08 -0.04 7.44 6.28 1l3jA1 TRP 96 HZ3 0.18 -0.06 -0.21 -0.04 7.13 7.00 1l3jA1 TRP 96 HH2 -1.03 -0.01 -0.12 -0.04 7.19 5.99 1l3jA1 HIS 97 H 0.24 0.28 0.17 -0.55 8.41 8.55 1l3jA1 HIS 97 HA 0.25 0.26 0.79 -0.75 4.63 5.18 1l3jA1 HIS 97 HB2 0.29 -0.27 0.05 -0.04 3.26 3.29 1l3jA1 HIS 97 HB3 0.16 0.26 0.04 -0.04 3.20 3.62 1l3jA1 HIS 97 HD2 0.46 0.24 -0.06 -0.04 6.97 7.56 1l3jA1 HIS 97 HE1 0.97 0.00 -0.22 -0.04 7.75 8.46 1l3jA1 LYS 98 H 0.32 0.33 0.25 -0.55 8.42 8.78 1l3jA1 LYS 98 HA 0.25 0.10 0.52 -0.75 4.32 4.43 1l3jA1 LYS 98 HB2 0.17 -0.04 0.09 -0.04 1.87 2.04 1l3jA1 LYS 98 HB3 0.15 0.01 0.08 -0.04 1.79 1.99 1l3jA1 LYS 98 HG2 0.26 0.02 0.01 -0.04 1.46 1.70 1l3jA1 LYS 98 HG3 0.30 0.08 0.12 -0.04 1.46 1.92 1l3jA1 LYS 98 HD2 0.12 -0.02 0.01 -0.04 1.69 1.76 1l3jA1 LYS 98 HD3 0.17 0.04 0.01 -0.04 1.68 1.86 1l3jA1 LYS 98 HE2 0.08 -0.05 -0.02 -0.04 2.99 2.96 1l3jA1 LYS 98 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.95 1l3jA1 GLU 99 H 0.31 0.02 -0.14 -0.55 8.60 8.24 1l3jA1 GLU 99 HA 0.18 0.18 0.71 -0.75 4.29 4.61 1l3jA1 GLU 99 HB2 0.24 0.01 -0.05 -0.04 2.09 2.24 1l3jA1 GLU 99 HB3 0.19 -0.05 0.01 -0.04 1.99 2.10 1l3jA1 GLU 99 HG2 0.19 0.00 -0.17 -0.04 2.34 2.32 1l3jA1 GLU 99 HG3 0.16 0.08 -0.20 -0.04 2.34 2.33 1l3jA1 ALA 100 H 0.13 0.08 0.21 -0.55 8.40 8.27 1l3jA1 ALA 100 HA 0.06 0.27 0.53 -0.75 4.34 4.45 1l3jA1 ALA 100 HB3 -0.04 -0.02 0.08 -0.04 1.41 1.39 1l3jA1 GLU 101 H -0.19 0.62 0.24 -0.55 8.60 8.74 1l3jA1 GLU 101 HA -0.29 0.27 1.01 -0.75 4.29 4.54 1l3jA1 GLU 101 HB2 0.33 0.02 -0.19 -0.04 2.09 2.21 1l3jA1 GLU 101 HB3 0.19 -0.00 0.08 -0.04 1.99 2.21 1l3jA1 GLU 101 HG2 0.03 -0.01 -0.43 -0.04 2.34 1.88 1l3jA1 GLU 101 HG3 -0.49 -0.02 -0.13 -0.04 2.34 1.66 1l3jA1 TRP 102 H -0.16 0.67 0.37 -0.55 7.97 8.31 1l3jA1 TRP 102 HA -0.12 0.31 1.03 -0.75 4.62 5.09 1l3jA1 TRP 102 HB2 0.06 -0.04 -0.08 -0.04 3.23 3.13 1l3jA1 TRP 102 HB3 -0.18 -0.01 0.06 -0.04 3.23 3.06 1l3jA1 TRP 102 HD1 0.18 -0.01 -0.06 -0.04 7.22 7.29 1l3jA1 TRP 102 HE1 0.14 -0.00 -0.12 -0.04 10.20 10.18 1l3jA1 TRP 102 HE3 -0.20 -0.07 -0.44 -0.04 7.59 6.83 1l3jA1 TRP 102 HZ2 0.05 -0.03 -0.15 -0.04 7.44 7.27 1l3jA1 TRP 102 HZ3 -0.02 -0.02 -0.24 -0.04 7.13 6.81 1l3jA1 TRP 102 HH2 -0.03 -0.03 -0.19 -0.04 7.19 6.90 1l3jA1 ALA 103 H -1.37 0.45 0.36 -0.55 8.40 7.29 1l3jA1 ALA 103 HA -0.63 0.34 0.96 -0.75 4.34 4.25 1l3jA1 ALA 103 HB3 -1.90 -0.03 -0.15 -0.04 1.41 -0.71 1l3jA1 TYR 104 H -0.42 0.51 0.29 -0.55 8.29 8.11 1l3jA1 TYR 104 HA -0.60 0.29 0.89 -0.75 4.56 4.39 1l3jA1 TYR 104 HB2 -0.24 0.01 -0.13 -0.04 3.06 2.67 1l3jA1 TYR 104 HB3 -0.04 -0.05 0.10 -0.04 2.98 2.95 1l3jA1 TYR 104 HD2 -0.01 -0.03 -0.18 -0.04 7.15 6.88 1l3jA1 TYR 104 HE2 0.01 0.02 -0.10 -0.04 6.85 6.74 1l3jA1 MET 105 H -0.67 0.66 0.17 -0.55 8.47 8.08 1l3jA1 MET 105 HA -0.17 0.03 0.59 -0.75 4.52 4.22 1l3jA1 MET 105 HB2 -0.29 -0.01 -0.15 -0.04 2.15 1.66 1l3jA1 MET 105 HB3 -0.33 0.05 0.04 -0.04 2.03 1.75 1l3jA1 MET 105 HG2 -0.13 0.02 -0.61 -0.04 2.63 1.88 1l3jA1 MET 105 HG3 -0.14 -0.05 -0.67 -0.04 2.56 1.66 1l3jA1 MET 105 HE3 -0.18 -0.01 -0.28 -0.04 2.10 1.59 1l3jA1 ILE 106 H 0.01 0.33 0.42 -0.55 8.25 8.46 1l3jA1 ILE 106 HA 0.01 0.07 0.62 -0.75 4.18 4.13 1l3jA1 ILE 106 HB 0.14 0.11 0.12 -0.04 1.89 2.21 1l3jA1 ILE 106 HG12 0.47 -0.01 -0.07 -0.04 1.49 1.83 1l3jA1 ILE 106 HG13 0.22 0.03 0.03 -0.04 1.21 1.45 1l3jA1 ILE 106 HG23 0.21 -0.01 -0.08 -0.04 0.93 1.01 1l3jA1 ILE 106 HD13 0.19 0.00 -0.09 -0.04 0.88 0.94 1l3jA1 TYR 107 H 0.13 0.51 0.27 -0.55 8.29 8.65 1l3jA1 TYR 107 HA 0.00 0.17 0.91 -0.75 4.56 4.88 1l3jA1 TYR 107 HB2 0.03 0.06 -0.07 -0.04 3.06 3.04 1l3jA1 TYR 107 HB3 0.03 -0.03 0.08 -0.04 2.98 3.02 1l3jA1 TYR 107 HD2 0.02 -0.07 -0.16 -0.04 7.15 6.90 1l3jA1 TYR 107 HE2 0.01 0.06 -0.11 -0.04 6.85 6.77 1l3jA1 GLY 108 H -0.72 0.12 0.12 -0.55 8.43 7.40 1l3jA1 GLY 108 HA2 -0.57 -0.02 0.31 -0.51 4.01 3.23 1l3jA1 GLY 108 HA3 -0.51 0.28 0.46 -0.51 4.01 3.74 1l3jA1 SER 109 H -0.11 0.59 0.39 -0.55 8.46 8.78 1l3jA1 SER 109 HA -0.07 0.27 0.65 -0.75 4.49 4.59 1l3jA1 SER 109 HB2 -0.06 0.02 0.06 -0.04 3.95 3.94 1l3jA1 SER 109 HB3 -0.09 0.03 -0.06 -0.04 3.93 3.76 1l3jA1 ALA 110 H -0.03 0.52 0.36 -0.55 8.40 8.70 1l3jA1 ALA 110 HA -0.03 0.10 0.70 -0.75 4.34 4.36 1l3jA1 ALA 110 HB3 -0.02 0.01 -0.26 -0.04 1.41 1.09 1l3jA1 ARG 111 H -0.07 0.79 0.32 -0.55 8.46 8.96 1l3jA1 ARG 111 HA -0.08 0.21 1.04 -0.75 4.34 4.76 1l3jA1 ARG 111 HB2 -0.06 -0.07 -0.01 -0.04 1.90 1.72 1l3jA1 ARG 111 HB3 -0.07 0.04 0.12 -0.04 1.80 1.84 1l3jA1 ARG 111 HG2 -0.09 0.03 -0.25 -0.04 1.67 1.32 1l3jA1 ARG 111 HG3 -0.09 0.01 -0.10 -0.04 1.67 1.44 1l3jA1 ARG 111 HD2 -0.06 0.03 -0.11 -0.04 3.22 3.03 1l3jA1 ARG 111 HD3 -0.07 -0.00 -0.14 -0.04 3.22 2.97 1l3jA1 VAL 112 H -0.11 0.58 0.36 -0.55 8.24 8.52 1l3jA1 VAL 112 HA -0.22 0.33 1.12 -0.75 4.13 4.61 1l3jA1 VAL 112 HB -0.26 0.11 0.09 -0.04 2.12 2.02 1l3jA1 VAL 112 HG13 -0.87 -0.02 -0.18 -0.04 0.97 -0.15 1l3jA1 VAL 112 HG23 0.03 0.01 -0.11 -0.04 0.95 0.84 1l3jA1 THR 113 H -0.21 0.36 0.35 -0.55 8.28 8.23 1l3jA1 THR 113 HA -0.10 0.31 1.09 -0.75 4.39 4.93 1l3jA1 THR 113 HB -0.09 0.02 0.04 -0.04 4.32 4.26 1l3jA1 THR 113 HG23 -0.09 0.00 -0.24 -0.04 1.22 0.86 1l3jA1 ILE 114 H -0.07 0.41 0.33 -0.55 8.25 8.37 1l3jA1 ILE 114 HA -0.28 0.41 0.74 -0.75 4.18 4.29 1l3jA1 ILE 114 HB -0.74 0.03 -0.05 -0.04 1.89 1.10 1l3jA1 ILE 114 HG12 -0.47 -0.04 -0.24 -0.04 1.49 0.70 1l3jA1 ILE 114 HG13 -0.43 0.28 -0.06 -0.04 1.21 0.95 1l3jA1 ILE 114 HG23 -0.32 -0.01 -0.04 -0.04 0.93 0.52 1l3jA1 ILE 114 HD13 -0.93 -0.03 -0.03 -0.04 0.88 -0.16 1l3jA1 VAL 115 H -0.17 0.53 0.25 -0.55 8.24 8.31 1l3jA1 VAL 115 HA -0.02 0.28 1.01 -0.75 4.13 4.64 1l3jA1 VAL 115 HB -0.08 0.01 0.09 -0.04 2.12 2.10 1l3jA1 VAL 115 HG13 -0.03 0.04 -0.22 -0.04 0.97 0.73 1l3jA1 VAL 115 HG23 -0.04 -0.03 -0.19 -0.04 0.95 0.65 1l3jA1 ASP 116 H 0.02 0.52 0.26 -0.55 8.40 8.64 1l3jA1 ASP 116 HA -0.04 0.26 0.82 -0.75 4.63 4.92 1l3jA1 ASP 116 HB2 0.09 -0.08 0.22 -0.04 2.71 2.90 1l3jA1 ASP 116 HB3 0.14 0.09 0.08 -0.04 2.70 2.97 1l3jA1 GLU 117 H 0.02 0.18 0.16 -0.55 8.60 8.42 1l3jA1 GLU 117 HA -0.04 0.17 0.44 -0.75 4.29 4.10 1l3jA1 GLU 117 HB2 -0.02 0.04 0.16 -0.04 2.09 2.22 1l3jA1 GLU 117 HB3 -0.02 0.04 0.13 -0.04 1.99 2.11 1l3jA1 GLU 117 HG2 0.01 0.03 -0.29 -0.04 2.34 2.05 1l3jA1 GLU 117 HG3 0.01 0.02 -0.01 -0.04 2.34 2.32 1l3jA1 LYS 118 H 0.02 -0.04 -0.51 -0.55 8.42 7.34 1l3jA1 LYS 118 HA 0.00 0.25 0.84 -0.75 4.32 4.66 1l3jA1 LYS 118 HB2 0.03 -0.05 -0.00 -0.04 1.87 1.80 1l3jA1 LYS 118 HB3 0.01 0.07 0.13 -0.04 1.79 1.97 1l3jA1 LYS 118 HG2 0.01 0.07 -0.06 -0.04 1.46 1.44 1l3jA1 LYS 118 HG3 0.02 -0.11 -0.17 -0.04 1.46 1.16 1l3jA1 LYS 118 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 1l3jA1 LYS 118 HD3 0.02 0.05 0.01 -0.04 1.68 1.71 1l3jA1 LYS 118 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 1l3jA1 LYS 118 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.92 1l3jA1 GLY 119 H -0.01 0.42 -0.23 -0.55 8.43 8.06 1l3jA1 GLY 119 HA2 -0.01 0.07 0.23 -0.51 4.01 3.79 1l3jA1 GLY 119 HA3 -0.00 0.09 0.42 -0.51 4.01 4.01 1l3jA1 ARG 120 H 0.03 -0.08 -0.20 -0.55 8.46 7.66 1l3jA1 ARG 120 HA 0.04 0.18 0.73 -0.75 4.34 4.53 1l3jA1 ARG 120 HB2 0.08 -0.19 -0.02 -0.04 1.90 1.73 1l3jA1 ARG 120 HB3 0.08 0.07 -0.13 -0.04 1.80 1.78 1l3jA1 ARG 120 HG2 0.03 0.17 -0.40 -0.04 1.67 1.42 1l3jA1 ARG 120 HG3 0.03 -0.07 -0.36 -0.04 1.67 1.23 1l3jA1 ARG 120 HD2 0.04 0.14 -0.56 -0.04 3.22 2.80 1l3jA1 ARG 120 HD3 0.02 0.18 -0.16 -0.04 3.22 3.22 1l3jA1 SER 121 H 0.05 0.22 0.19 -0.55 8.46 8.37 1l3jA1 SER 121 HA 0.06 0.32 1.27 -0.75 4.49 5.38 1l3jA1 SER 121 HB2 0.00 -0.00 0.03 -0.04 3.95 3.94 1l3jA1 SER 121 HB3 0.01 0.00 -0.05 -0.04 3.93 3.85 1l3jA1 PHE 122 H 0.14 0.72 0.39 -0.55 8.34 9.04 1l3jA1 PHE 122 HA 0.07 0.11 0.89 -0.75 4.62 4.94 1l3jA1 PHE 122 HB2 0.28 0.01 -0.08 -0.04 3.15 3.32 1l3jA1 PHE 122 HB3 0.18 0.03 0.13 -0.04 3.06 3.37 1l3jA1 PHE 122 HD2 0.17 0.05 -0.10 -0.04 7.28 7.36 1l3jA1 PHE 122 HE2 0.15 0.05 -0.10 -0.04 7.38 7.44 1l3jA1 PHE 122 HZ 0.13 0.02 -0.02 -0.04 7.32 7.41 1l3jA1 ILE 123 H -0.42 0.25 0.18 -0.55 8.25 7.71 1l3jA1 ILE 123 HA -0.19 0.41 1.08 -0.75 4.18 4.73 1l3jA1 ILE 123 HB -0.16 -0.06 0.03 -0.04 1.89 1.67 1l3jA1 ILE 123 HG12 -0.09 0.04 -0.06 -0.04 1.49 1.34 1l3jA1 ILE 123 HG13 -0.08 -0.12 -0.36 -0.04 1.21 0.61 1l3jA1 ILE 123 HG23 -0.12 0.01 -0.13 -0.04 0.93 0.66 1l3jA1 ILE 123 HD13 -0.06 0.00 -0.11 -0.04 0.88 0.68 1l3jA1 ASP 124 H -0.17 0.55 0.31 -0.55 8.40 8.54 1l3jA1 ASP 124 HA -0.19 0.06 0.62 -0.75 4.63 4.37 1l3jA1 ASP 124 HB2 -0.65 0.06 -0.34 -0.04 2.71 1.74 1l3jA1 ASP 124 HB3 0.00 -0.02 -0.14 -0.04 2.70 2.51 1l3jA1 ASP 125 H -0.06 0.14 0.19 -0.55 8.40 8.12 1l3jA1 ASP 125 HA -0.05 0.29 1.05 -0.75 4.63 5.17 1l3jA1 ASP 125 HB2 -0.05 -0.04 0.11 -0.04 2.71 2.70 1l3jA1 ASP 125 HB3 -0.04 0.02 -0.05 -0.04 2.70 2.59 1l3jA1 VAL 126 H -0.01 0.76 0.38 -0.55 8.24 8.82 1l3jA1 VAL 126 HA -0.00 0.12 0.92 -0.75 4.13 4.42 1l3jA1 VAL 126 HB 0.14 -0.02 0.02 -0.04 2.12 2.23 1l3jA1 VAL 126 HG13 -0.00 -0.00 -0.28 -0.04 0.97 0.65 1l3jA1 VAL 126 HG23 0.22 0.01 -0.29 -0.04 0.95 0.85 1l3jA1 GLY 127 H -0.08 0.13 0.10 -0.55 8.43 8.03 1l3jA1 GLY 127 HA2 -0.10 0.26 0.98 -0.51 4.01 4.65 1l3jA1 GLY 127 HA3 -0.09 0.02 0.32 -0.51 4.01 3.74 1l3jA1 GLU 128 H -0.13 0.14 0.14 -0.55 8.60 8.21 1l3jA1 GLU 128 HA -0.22 0.17 0.26 -0.75 4.29 3.75 1l3jA1 GLU 128 HB2 -0.10 -0.08 0.14 -0.04 2.09 2.01 1l3jA1 GLU 128 HB3 -0.09 0.09 0.00 -0.04 1.99 1.95 1l3jA1 GLU 128 HG2 -0.10 0.09 -0.39 -0.04 2.34 1.90 1l3jA1 GLU 128 HG3 -0.17 0.17 0.04 -0.04 2.34 2.34 1l3jA1 GLY 129 H -0.51 0.67 0.35 -0.55 8.43 8.39 1l3jA1 GLY 129 HA2 -0.25 0.01 0.37 -0.51 4.01 3.63 1l3jA1 GLY 129 HA3 -0.15 0.09 0.67 -0.51 4.01 4.11 1l3jA1 ASP 130 H -0.29 0.53 -0.03 -0.55 8.40 8.06 1l3jA1 ASP 130 HA -0.16 0.02 1.01 -0.75 4.63 4.75 1l3jA1 ASP 130 HB2 -0.14 0.09 0.09 -0.04 2.71 2.71 1l3jA1 ASP 130 HB3 -0.10 0.04 0.10 -0.04 2.70 2.70 1l3jA1 LEU 131 H -0.16 0.57 0.45 -0.55 8.37 8.68 1l3jA1 LEU 131 HA -0.57 0.34 1.06 -0.75 4.35 4.43 1l3jA1 LEU 131 HB2 -0.23 -0.10 -0.03 -0.04 1.64 1.25 1l3jA1 LEU 131 HB3 -0.66 0.12 0.20 -0.04 1.64 1.26 1l3jA1 LEU 131 HG 0.01 -0.07 -0.03 -0.04 1.64 1.51 1l3jA1 LEU 131 HD13 0.30 -0.01 -0.10 -0.04 0.93 1.09 1l3jA1 LEU 131 HD23 -0.03 0.02 -0.20 -0.04 0.89 0.65 1l3jA1 TRP 132 H -0.69 0.39 0.35 -0.55 7.97 7.47 1l3jA1 TRP 132 HA 0.10 0.28 0.76 -0.75 4.62 5.01 1l3jA1 TRP 132 HB2 -0.23 0.13 0.07 -0.04 3.23 3.15 1l3jA1 TRP 132 HB3 -0.16 -0.04 -0.16 -0.04 3.23 2.83 1l3jA1 TRP 132 HD1 -1.34 0.07 -0.58 -0.04 7.22 5.33 1l3jA1 TRP 132 HE1 -0.42 -0.00 -0.30 -0.04 10.20 9.44 1l3jA1 TRP 132 HE3 -0.22 -0.00 -0.29 -0.04 7.59 7.03 1l3jA1 TRP 132 HZ2 -0.11 0.01 -0.24 -0.04 7.44 7.06 1l3jA1 TRP 132 HZ3 -0.45 -0.02 -0.26 -0.04 7.13 6.36 1l3jA1 TRP 132 HH2 -1.35 -0.02 -0.25 -0.04 7.19 5.53 1l3jA1 TYR 133 H 0.39 0.63 0.21 -0.55 8.29 8.97 1l3jA1 TYR 133 HA -0.01 0.34 0.93 -0.75 4.56 5.07 1l3jA1 TYR 133 HB2 0.00 -0.01 -0.13 -0.04 3.06 2.89 1l3jA1 TYR 133 HB3 -0.24 -0.04 -0.03 -0.04 2.98 2.63 1l3jA1 TYR 133 HD2 0.16 0.01 -0.25 -0.04 7.15 7.03 1l3jA1 TYR 133 HE2 0.05 0.02 -0.12 -0.04 6.85 6.75 1l3jA1 PHE 134 H -0.31 0.68 0.26 -0.55 8.34 8.42 1l3jA1 PHE 134 HA -0.10 0.21 0.98 -0.75 4.62 4.96 1l3jA1 PHE 134 HB2 -0.28 -0.10 0.15 -0.04 3.15 2.89 1l3jA1 PHE 134 HB3 -0.31 0.17 0.03 -0.04 3.06 2.91 1l3jA1 PHE 134 HD2 -0.55 0.07 -0.15 -0.04 7.28 6.60 1l3jA1 PHE 134 HE2 -0.45 -0.03 -0.17 -0.04 7.38 6.68 1l3jA1 PHE 134 HZ -1.15 -0.04 -0.12 -0.04 7.32 5.96 1l3jA1 PRO 135 HA 0.06 -0.07 0.45 -0.51 4.44 4.38 1l3jA1 PRO 135 HB2 0.15 0.05 0.04 -0.04 2.28 2.47 1l3jA1 PRO 135 HB3 0.20 0.01 0.13 -0.04 2.02 2.32 1l3jA1 PRO 135 HG2 0.43 0.02 0.09 -0.04 2.03 2.53 1l3jA1 PRO 135 HG3 0.47 0.08 0.07 -0.04 2.03 2.61 1l3jA1 PRO 135 HD2 0.09 0.09 0.20 -0.04 3.68 4.03 1l3jA1 PRO 135 HD3 0.49 0.33 0.19 -0.04 3.65 4.62 1l3jA1 SER 136 H 0.12 0.01 0.15 -0.55 8.46 8.19 1l3jA1 SER 136 HA 0.22 0.22 0.06 -0.75 4.49 4.25 1l3jA1 SER 136 HB2 0.17 0.34 -0.05 -0.04 3.95 4.37 1l3jA1 SER 136 HB3 0.14 -0.17 0.00 -0.04 3.93 3.87 1l3jA1 GLY 137 H 0.28 0.51 0.22 -0.55 8.43 8.91 1l3jA1 GLY 137 HA2 0.25 -0.02 0.34 -0.51 4.01 4.08 1l3jA1 GLY 137 HA3 0.07 0.03 0.39 -0.51 4.01 3.99 1l3jA1 LEU 138 H 0.09 0.45 -0.43 -0.55 8.37 7.94 1l3jA1 LEU 138 HA -0.09 0.13 0.71 -0.75 4.35 4.34 1l3jA1 LEU 138 HB2 -0.05 0.02 0.07 -0.04 1.64 1.64 1l3jA1 LEU 138 HB3 -0.14 0.09 0.03 -0.04 1.64 1.58 1l3jA1 LEU 138 HG 0.04 0.13 -0.11 -0.04 1.64 1.65 1l3jA1 LEU 138 HD13 0.03 -0.04 0.03 -0.04 0.93 0.91 1l3jA1 LEU 138 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 1l3jA1 PRO 139 HA -0.11 0.26 0.63 -0.51 4.44 4.72 1l3jA1 PRO 139 HB2 -0.07 -0.04 -0.02 -0.04 2.28 2.11 1l3jA1 PRO 139 HB3 -0.11 -0.01 0.03 -0.04 2.02 1.90 1l3jA1 PRO 139 HG2 -0.13 -0.11 0.20 -0.04 2.03 1.95 1l3jA1 PRO 139 HG3 -0.16 0.01 0.08 -0.04 2.03 1.91 1l3jA1 PRO 139 HD2 -0.14 0.26 0.34 -0.04 3.68 4.10 1l3jA1 PRO 139 HD3 -0.24 0.19 0.28 -0.04 3.65 3.84 1l3jA1 HIS 140 H -0.69 0.65 0.49 -0.55 8.41 8.31 1l3jA1 HIS 140 HA -0.39 0.16 0.81 -0.75 4.63 4.46 1l3jA1 HIS 140 HB2 -1.01 -0.02 0.23 -0.04 3.26 2.42 1l3jA1 HIS 140 HB3 -1.07 0.03 -0.01 -0.04 3.20 2.10 1l3jA1 HIS 140 HD2 -0.03 -0.04 -0.26 -0.04 6.97 6.59 1l3jA1 HIS 140 HE1 -0.05 -0.08 -0.06 -0.04 7.75 7.52 1l3jA1 SER 141 H -0.23 0.42 0.41 -0.55 8.46 8.51 1l3jA1 SER 141 HA -0.02 0.25 0.64 -0.75 4.49 4.61 1l3jA1 SER 141 HB2 -0.02 0.08 0.05 -0.04 3.95 4.02 1l3jA1 SER 141 HB3 -0.05 -0.05 -0.17 -0.04 3.93 3.62 1l3jA1 ILE 142 H 0.01 0.47 0.25 -0.55 8.25 8.43 1l3jA1 ILE 142 HA -0.18 0.27 0.91 -0.75 4.18 4.42 1l3jA1 ILE 142 HB 0.11 -0.06 0.01 -0.04 1.89 1.91 1l3jA1 ILE 142 HG12 -0.44 0.06 -0.23 -0.04 1.49 0.84 1l3jA1 ILE 142 HG13 0.09 -0.09 -0.57 -0.04 1.21 0.60 1l3jA1 ILE 142 HG23 -0.15 -0.01 -0.23 -0.04 0.93 0.50 1l3jA1 ILE 142 HD13 0.46 -0.01 -0.20 -0.04 0.88 1.09 1l3jA1 GLN 143 H -0.09 0.53 0.23 -0.55 8.47 8.59 1l3jA1 GLN 143 HA -0.07 0.34 0.93 -0.75 4.36 4.81 1l3jA1 GLN 143 HB2 -0.09 -0.04 -0.10 -0.04 2.15 1.88 1l3jA1 GLN 143 HB3 -0.07 -0.09 0.09 -0.04 2.02 1.91 1l3jA1 GLN 143 HG2 -0.06 0.03 -0.27 -0.04 2.40 2.06 1l3jA1 GLN 143 HG3 -0.09 0.23 -0.31 -0.04 2.39 2.17 1l3jA1 GLN 143 HE21 -0.05 -0.03 -0.07 -0.04 6.97 6.78 1l3jA1 GLN 143 HE22 -0.08 0.48 -0.03 -0.04 7.69 8.02 1l3jA1 ALA 144 H -0.01 0.54 0.12 -0.55 8.40 8.50 1l3jA1 ALA 144 HA 0.01 0.08 0.61 -0.75 4.34 4.29 1l3jA1 ALA 144 HB3 0.05 0.01 -0.03 -0.04 1.41 1.40 1l3jA1 LEU 145 H -0.02 0.49 0.19 -0.55 8.37 8.49 1l3jA1 LEU 145 HA -0.03 0.25 0.74 -0.75 4.35 4.56 1l3jA1 LEU 145 HB2 -0.04 -0.02 0.02 -0.04 1.64 1.56 1l3jA1 LEU 145 HB3 -0.03 -0.11 0.17 -0.04 1.64 1.63 1l3jA1 LEU 145 HG -0.04 -0.03 -0.23 -0.04 1.64 1.30 1l3jA1 LEU 145 HD13 -0.04 -0.01 -0.13 -0.04 0.93 0.71 1l3jA1 LEU 145 HD23 -0.04 0.05 -0.14 -0.04 0.89 0.72 1l3jA1 GLU 146 H -0.02 0.16 0.14 -0.55 8.60 8.33 1l3jA1 GLU 146 HA -0.00 0.10 0.30 -0.75 4.29 3.93 1l3jA1 GLU 146 HB2 -0.00 0.05 0.12 -0.04 2.09 2.22 1l3jA1 GLU 146 HB3 -0.01 0.02 0.14 -0.04 1.99 2.11 1l3jA1 GLU 146 HG2 -0.02 0.04 -0.16 -0.04 2.34 2.17 1l3jA1 GLU 146 HG3 -0.01 0.03 -0.00 -0.04 2.34 2.31 1l3jA1 GLU 147 H -0.03 0.03 -0.25 -0.55 8.60 7.80 1l3jA1 GLU 147 HA 0.04 0.18 0.81 -0.75 4.29 4.56 1l3jA1 GLU 147 HB2 -0.15 -0.02 0.08 -0.04 2.09 1.95 1l3jA1 GLU 147 HB3 -0.11 0.00 0.12 -0.04 1.99 1.96 1l3jA1 GLU 147 HG2 -0.05 -0.08 -0.05 -0.04 2.34 2.12 1l3jA1 GLU 147 HG3 -0.09 -0.01 0.01 -0.04 2.34 2.21 1l3jA1 GLY 148 H 0.02 0.35 -0.14 -0.55 8.43 8.11 1l3jA1 GLY 148 HA2 0.06 0.03 0.01 -0.51 4.01 3.60 1l3jA1 GLY 148 HA3 0.13 0.14 0.67 -0.51 4.01 4.44 1l3jA1 ALA 149 H 0.14 0.70 0.34 -0.55 8.40 9.03 1l3jA1 ALA 149 HA 0.14 0.18 0.58 -0.75 4.34 4.49 1l3jA1 ALA 149 HB3 0.22 0.05 -0.13 -0.04 1.41 1.51 1l3jA1 GLU 150 H 0.27 0.59 0.23 -0.55 8.60 9.16 1l3jA1 GLU 150 HA -0.18 0.32 0.92 -0.75 4.29 4.61 1l3jA1 GLU 150 HB2 0.01 0.02 -0.03 -0.04 2.09 2.04 1l3jA1 GLU 150 HB3 0.14 -0.09 0.11 -0.04 1.99 2.10 1l3jA1 GLU 150 HG2 -0.02 -0.06 -0.13 -0.04 2.34 2.09 1l3jA1 GLU 150 HG3 -0.18 0.23 0.03 -0.04 2.34 2.37 1l3jA1 PHE 151 H -0.73 0.63 0.32 -0.55 8.34 8.01 1l3jA1 PHE 151 HA -0.08 0.03 1.02 -0.75 4.62 4.85 1l3jA1 PHE 151 HB2 -0.33 0.07 -0.07 -0.04 3.15 2.79 1l3jA1 PHE 151 HB3 -0.18 -0.06 -0.12 -0.04 3.06 2.65 1l3jA1 PHE 151 HD2 -0.05 -0.03 -0.41 -0.04 7.28 6.76 1l3jA1 PHE 151 HE2 0.20 0.01 -0.27 -0.04 7.38 7.28 1l3jA1 PHE 151 HZ 0.18 0.02 -0.24 -0.04 7.32 7.23 1l3jA1 LEU 152 H 0.03 0.51 0.35 -0.55 8.37 8.72 1l3jA1 LEU 152 HA -0.12 0.23 1.07 -0.75 4.35 4.78 1l3jA1 LEU 152 HB2 -0.14 -0.00 0.02 -0.04 1.64 1.47 1l3jA1 LEU 152 HB3 0.12 -0.06 0.16 -0.04 1.64 1.82 1l3jA1 LEU 152 HG 0.09 0.09 -0.27 -0.04 1.64 1.51 1l3jA1 LEU 152 HD13 -0.28 0.02 -0.08 -0.04 0.93 0.55 1l3jA1 LEU 152 HD23 0.30 -0.01 -0.13 -0.04 0.89 1.01 1l3jA1 LEU 153 H -0.02 0.76 0.42 -0.55 8.37 9.00 1l3jA1 LEU 153 HA -0.20 0.29 1.05 -0.75 4.35 4.74 1l3jA1 LEU 153 HB2 0.03 -0.11 0.13 -0.04 1.64 1.65 1l3jA1 LEU 153 HB3 -0.46 0.02 -0.03 -0.04 1.64 1.13 1l3jA1 LEU 153 HG 0.27 -0.04 -0.24 -0.04 1.64 1.59 1l3jA1 LEU 153 HD13 0.48 -0.01 -0.16 -0.04 0.93 1.20 1l3jA1 LEU 153 HD23 0.29 0.01 -0.20 -0.04 0.89 0.95 1l3jA1 VAL 154 H -0.30 0.76 0.37 -0.55 8.24 8.52 1l3jA1 VAL 154 HA -0.45 0.29 1.07 -0.75 4.13 4.29 1l3jA1 VAL 154 HB -0.11 -0.07 0.03 -0.04 2.12 1.93 1l3jA1 VAL 154 HG13 -0.67 0.01 -0.18 -0.04 0.97 0.08 1l3jA1 VAL 154 HG23 -0.32 -0.00 -0.31 -0.04 0.95 0.27 1l3jA1 PHE 155 H -0.26 0.65 0.30 -0.55 8.34 8.48 1l3jA1 PHE 155 HA -0.17 0.43 0.99 -0.75 4.62 5.11 1l3jA1 PHE 155 HB2 -0.50 -0.04 0.04 -0.04 3.15 2.62 1l3jA1 PHE 155 HB3 -0.29 -0.03 -0.02 -0.04 3.06 2.67 1l3jA1 PHE 155 HD2 -0.56 0.08 -0.28 -0.04 7.28 6.48 1l3jA1 PHE 155 HE2 -0.30 0.01 -0.23 -0.04 7.38 6.82 1l3jA1 PHE 155 HZ 0.05 0.01 -0.20 -0.04 7.32 7.15 1l3jA1 ASP 156 H 0.06 0.30 0.16 -0.55 8.40 8.37 1l3jA1 ASP 156 HA -0.04 0.22 0.75 -0.75 4.63 4.81 1l3jA1 ASP 156 HB2 0.03 0.07 0.24 -0.04 2.71 3.01 1l3jA1 ASP 156 HB3 0.02 0.02 0.04 -0.04 2.70 2.74 1l3jA1 ASP 157 H 0.04 0.35 -0.46 -0.55 8.40 7.78 1l3jA1 ASP 157 HA 0.04 0.15 0.47 -0.75 4.63 4.54 1l3jA1 ASP 157 HB2 0.09 0.14 -0.13 -0.04 2.71 2.76 1l3jA1 ASP 157 HB3 0.12 -0.11 -0.07 -0.04 2.70 2.60 1l3jA1 GLY 158 H 0.02 0.55 -0.15 -0.55 8.43 8.30 1l3jA1 GLY 158 HA2 0.02 0.12 -0.10 -0.51 4.01 3.54 1l3jA1 GLY 158 HA3 -0.00 0.19 0.09 -0.51 4.01 3.79 1l3jA1 SER 159 H 0.03 0.11 -0.36 -0.55 8.46 7.70 1l3jA1 SER 159 HA -0.00 0.09 0.51 -0.75 4.49 4.33 1l3jA1 SER 159 HB2 0.01 -0.00 -0.05 -0.04 3.95 3.87 1l3jA1 SER 159 HB3 -0.02 -0.01 0.06 -0.04 3.93 3.92 1l3jA1 PHE 160 H 0.16 0.31 -0.67 -0.55 8.34 7.58 1l3jA1 PHE 160 HA -0.11 -0.07 0.26 -0.75 4.62 3.94 1l3jA1 PHE 160 HB2 -0.07 0.14 0.02 -0.04 3.15 3.21 1l3jA1 PHE 160 HB3 -0.07 -0.02 -0.04 -0.04 3.06 2.89 1l3jA1 PHE 160 HD2 -0.24 -0.03 -0.19 -0.04 7.28 6.78 1l3jA1 PHE 160 HE2 -0.57 -0.01 -0.21 -0.04 7.38 6.56 1l3jA1 PHE 160 HZ -0.69 0.01 -0.19 -0.04 7.32 6.41 1l3jA1 SER 161 H -0.70 0.09 0.15 -0.55 8.46 7.45 1l3jA1 SER 161 HA -0.34 0.17 0.52 -0.75 4.49 4.09 1l3jA1 SER 161 HB2 -0.19 -0.12 0.19 -0.04 3.95 3.79 1l3jA1 SER 161 HB3 -0.16 0.27 -0.19 -0.04 3.93 3.81 1l3jA1 GLU 162 H -0.24 0.22 0.14 -0.55 8.60 8.17 1l3jA1 GLU 162 HA -0.30 0.12 0.46 -0.75 4.29 3.82 1l3jA1 GLU 162 HB2 -0.21 0.07 0.05 -0.04 2.09 1.96 1l3jA1 GLU 162 HB3 -0.19 0.03 0.11 -0.04 1.99 1.90 1l3jA1 GLU 162 HG2 -0.17 -0.05 0.14 -0.04 2.34 2.21 1l3jA1 GLU 162 HG3 -0.19 0.02 -0.01 -0.04 2.34 2.12 1l3jA1 ASN 163 H -0.26 0.07 -0.20 -0.55 8.53 7.59 1l3jA1 ASN 163 HA -0.34 0.21 0.52 -0.75 4.76 4.39 1l3jA1 ASN 163 HB2 -0.18 -0.00 -0.02 -0.04 2.88 2.64 1l3jA1 ASN 163 HB3 -0.18 0.06 0.11 -0.04 2.79 2.73 1l3jA1 ASN 163 HD21 -0.12 0.03 -0.01 -0.04 7.03 6.89 1l3jA1 ASN 163 HD22 -0.13 0.02 -0.01 -0.04 7.74 7.58 1l3jA1 SER 164 H -0.43 0.28 -0.67 -0.55 8.46 7.09 1l3jA1 SER 164 HA -0.16 0.15 0.73 -0.75 4.49 4.46 1l3jA1 SER 164 HB2 -0.87 0.26 0.08 -0.04 3.95 3.38 1l3jA1 SER 164 HB3 -0.13 -0.09 0.06 -0.04 3.93 3.73 1l3jA1 THR 165 H -0.40 0.24 -0.10 -0.55 8.28 7.47 1l3jA1 THR 165 HA -0.05 0.30 1.13 -0.75 4.39 5.02 1l3jA1 THR 165 HB -0.15 -0.00 0.04 -0.04 4.32 4.16 1l3jA1 THR 165 HG23 0.03 -0.00 -0.24 -0.04 1.22 0.97 1l3jA1 PHE 166 H -0.33 0.78 0.34 -0.55 8.34 8.58 1l3jA1 PHE 166 HA -0.51 0.13 0.85 -0.75 4.62 4.34 1l3jA1 PHE 166 HB2 -3.12 -0.02 0.14 -0.04 3.15 0.11 1l3jA1 PHE 166 HB3 -1.77 0.01 -0.05 -0.04 3.06 1.21 1l3jA1 PHE 166 HD2 -0.64 0.07 -0.10 -0.04 7.28 6.57 1l3jA1 PHE 166 HE2 -0.12 -0.03 -0.11 -0.04 7.38 7.08 1l3jA1 PHE 166 HZ -0.07 -0.01 -0.08 -0.04 7.32 7.12 1l3jA1 GLN 167 H -0.14 0.16 0.13 -0.55 8.47 8.08 1l3jA1 GLN 167 HA 0.08 0.32 0.88 -0.75 4.36 4.89 1l3jA1 GLN 167 HB2 0.03 0.05 0.13 -0.04 2.15 2.32 1l3jA1 GLN 167 HB3 0.11 -0.26 -0.01 -0.04 2.02 1.82 1l3jA1 GLN 167 HG2 0.15 -0.17 0.03 -0.04 2.40 2.36 1l3jA1 GLN 167 HG3 0.12 0.19 -0.02 -0.04 2.39 2.65 1l3jA1 GLN 167 HE21 -0.01 0.08 -0.14 -0.04 6.97 6.86 1l3jA1 GLN 167 HE22 0.00 -0.05 -0.04 -0.04 7.69 7.56 1l3jA1 LEU 168 H 0.22 0.73 0.28 -0.55 8.37 9.06 1l3jA1 LEU 168 HA 0.51 0.10 0.34 -0.75 4.35 4.56 1l3jA1 LEU 168 HB2 0.27 0.09 0.06 -0.04 1.64 2.02 1l3jA1 LEU 168 HB3 0.18 -0.07 0.19 -0.04 1.64 1.90 1l3jA1 LEU 168 HG 0.13 -0.02 -0.33 -0.04 1.64 1.39 1l3jA1 LEU 168 HD13 0.23 0.01 -0.03 -0.04 0.93 1.09 1l3jA1 LEU 168 HD23 0.10 0.00 -0.03 -0.04 0.89 0.92 1l3jA1 THR 169 H 0.14 0.08 -0.05 -0.55 8.28 7.90 1l3jA1 THR 169 HA 0.09 0.16 0.40 -0.75 4.39 4.29 1l3jA1 THR 169 HB 0.02 0.18 -0.07 -0.04 4.32 4.41 1l3jA1 THR 169 HG23 -0.01 0.02 0.03 -0.04 1.22 1.22 1l3jA1 ASP 170 H 0.16 0.04 -0.46 -0.55 8.40 7.59 1l3jA1 ASP 170 HA 0.20 0.09 0.34 -0.75 4.63 4.51 1l3jA1 ASP 170 HB2 0.08 -0.15 0.07 -0.04 2.71 2.67 1l3jA1 ASP 170 HB3 0.08 0.10 0.09 -0.04 2.70 2.93 1l3jA1 TRP 171 H 0.39 0.44 -0.18 -0.55 7.97 8.07 1l3jA1 TRP 171 HA 0.16 0.05 0.32 -0.75 4.62 4.40 1l3jA1 TRP 171 HB2 0.25 -0.00 0.02 -0.04 3.23 3.46 1l3jA1 TRP 171 HB3 0.22 0.11 0.12 -0.04 3.23 3.64 1l3jA1 TRP 171 HD1 0.16 0.02 -0.05 -0.04 7.22 7.31 1l3jA1 TRP 171 HE1 0.11 -0.01 -0.07 -0.04 10.20 10.19 1l3jA1 TRP 171 HE3 0.38 -0.01 -0.07 -0.04 7.59 7.85 1l3jA1 TRP 171 HZ2 0.03 -0.01 -0.06 -0.04 7.44 7.36 1l3jA1 TRP 171 HZ3 -0.11 0.00 -0.07 -0.04 7.13 6.91 1l3jA1 TRP 171 HH2 -0.10 0.01 -0.05 -0.04 7.19 7.00 1l3jA1 LEU 172 H 0.23 0.41 -0.11 -0.55 8.37 8.35 1l3jA1 LEU 172 HA -0.10 0.02 0.33 -0.75 4.35 3.84 1l3jA1 LEU 172 HB2 0.04 0.03 0.07 -0.04 1.64 1.74 1l3jA1 LEU 172 HB3 -0.02 0.01 -0.02 -0.04 1.64 1.56 1l3jA1 LEU 172 HG -0.03 0.04 0.03 -0.04 1.64 1.63 1l3jA1 LEU 172 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 1l3jA1 LEU 172 HD23 -0.13 -0.01 -0.04 -0.04 0.89 0.68 1l3jA1 ALA 173 H 0.12 0.39 -0.43 -0.55 8.40 7.93 1l3jA1 ALA 173 HA -0.05 0.07 0.37 -0.75 4.34 3.98 1l3jA1 ALA 173 HB3 -0.01 0.03 -0.06 -0.04 1.41 1.32 1l3jA1 HIS 174 H 0.23 0.37 -0.64 -0.55 8.41 7.83 1l3jA1 HIS 174 HA 0.07 0.14 0.88 -0.75 4.63 4.96 1l3jA1 HIS 174 HB2 0.17 0.09 0.11 -0.04 3.26 3.58 1l3jA1 HIS 174 HB3 0.11 -0.11 0.19 -0.04 3.20 3.35 1l3jA1 HIS 174 HD2 0.04 -0.05 0.01 -0.04 6.97 6.92 1l3jA1 HIS 174 HE1 0.02 -0.10 -0.01 -0.04 7.75 7.61 1l3jA1 THR 175 H 0.05 0.50 -0.28 -0.55 8.28 8.00 1l3jA1 THR 175 HA 0.10 0.13 0.85 -0.75 4.39 4.71 1l3jA1 THR 175 HB -0.06 0.04 0.05 -0.04 4.32 4.30 1l3jA1 THR 175 HG23 -0.05 -0.02 -0.09 -0.04 1.22 1.02 1l3jA1 PRO 176 HA 0.00 0.07 0.43 -0.51 4.44 4.44 1l3jA1 PRO 176 HB2 0.01 -0.17 0.09 -0.04 2.28 2.17 1l3jA1 PRO 176 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 1l3jA1 PRO 176 HG2 0.03 0.05 0.08 -0.04 2.03 2.14 1l3jA1 PRO 176 HG3 0.03 0.10 0.07 -0.04 2.03 2.18 1l3jA1 PRO 176 HD2 0.03 0.06 0.17 -0.04 3.68 3.90 1l3jA1 PRO 176 HD3 0.07 0.26 0.19 -0.04 3.65 4.13 1l3jA1 LYS 177 H -0.01 0.19 0.22 -0.55 8.42 8.27 1l3jA1 LYS 177 HA -0.01 0.19 0.42 -0.75 4.32 4.17 1l3jA1 LYS 177 HB2 -0.01 -0.08 0.16 -0.04 1.87 1.90 1l3jA1 LYS 177 HB3 -0.01 -0.03 0.02 -0.04 1.79 1.72 1l3jA1 LYS 177 HG2 -0.02 0.08 0.12 -0.04 1.46 1.60 1l3jA1 LYS 177 HG3 -0.02 -0.00 0.06 -0.04 1.46 1.46 1l3jA1 LYS 177 HD2 -0.02 -0.05 -0.01 -0.04 1.69 1.57 1l3jA1 LYS 177 HD3 -0.02 0.02 0.04 -0.04 1.68 1.69 1l3jA1 LYS 177 HE2 -0.03 0.07 0.01 -0.04 2.99 3.00 1l3jA1 LYS 177 HE3 -0.02 -0.05 0.01 -0.04 2.99 2.89 1l3jA1 GLU 178 H -0.00 0.11 -0.16 -0.55 8.60 8.00 1l3jA1 GLU 178 HA -0.00 0.05 0.39 -0.75 4.29 3.97 1l3jA1 GLU 178 HB2 -0.00 0.05 0.02 -0.04 2.09 2.12 1l3jA1 GLU 178 HB3 -0.00 0.00 0.08 -0.04 1.99 2.03 1l3jA1 GLU 178 HG2 -0.00 -0.09 0.02 -0.04 2.34 2.23 1l3jA1 GLU 178 HG3 -0.00 0.06 -0.11 -0.04 2.34 2.25 1l3jA1 VAL 179 H -0.01 0.23 -0.43 -0.55 8.24 7.48 1l3jA1 VAL 179 HA -0.03 0.07 0.49 -0.75 4.13 3.91 1l3jA1 VAL 179 HB -0.02 0.19 0.06 -0.04 2.12 2.32 1l3jA1 VAL 179 HG13 -0.04 0.01 -0.12 -0.04 0.97 0.77 1l3jA1 VAL 179 HG23 0.00 -0.02 0.00 -0.04 0.95 0.89 1l3jA1 ILE 180 H -0.02 0.48 -0.11 -0.55 8.25 8.06 1l3jA1 ILE 180 HA -0.04 0.05 0.35 -0.75 4.18 3.78 1l3jA1 ILE 180 HB 0.01 0.07 0.10 -0.04 1.89 2.03 1l3jA1 ILE 180 HG12 -0.09 -0.06 -0.04 -0.04 1.49 1.26 1l3jA1 ILE 180 HG13 -0.04 0.12 -0.11 -0.04 1.21 1.13 1l3jA1 ILE 180 HG23 0.13 -0.01 -0.13 -0.04 0.93 0.88 1l3jA1 ILE 180 HD13 -0.04 0.04 -0.00 -0.04 0.88 0.83 1l3jA1 ALA 181 H 0.01 0.58 -0.18 -0.55 8.40 8.27 1l3jA1 ALA 181 HA 0.06 -0.02 0.21 -0.75 4.34 3.84 1l3jA1 ALA 181 HB3 0.01 0.08 -0.05 -0.04 1.41 1.40 1l3jA1 ALA 182 H -0.01 0.44 -0.24 -0.55 8.40 8.04 1l3jA1 ALA 182 HA -0.01 0.00 0.42 -0.75 4.34 3.99 1l3jA1 ALA 182 HB3 -0.03 0.01 0.11 -0.04 1.41 1.46 1l3jA1 ASN 183 H -0.09 0.53 -0.26 -0.55 8.53 8.17 1l3jA1 ASN 183 HA -0.20 -0.01 0.40 -0.75 4.76 4.20 1l3jA1 ASN 183 HB2 -0.24 0.04 0.10 -0.04 2.88 2.74 1l3jA1 ASN 183 HB3 -0.45 0.09 0.12 -0.04 2.79 2.51 1l3jA1 ASN 183 HD21 -0.26 -0.03 -0.01 -0.04 7.03 6.69 1l3jA1 ASN 183 HD22 -0.21 -0.02 0.01 -0.04 7.74 7.48 1l3jA1 PHE 184 H 0.02 0.38 -0.22 -0.55 8.34 7.97 1l3jA1 PHE 184 HA -0.04 0.17 0.82 -0.75 4.62 4.81 1l3jA1 PHE 184 HB2 -0.05 0.02 0.00 -0.04 3.15 3.08 1l3jA1 PHE 184 HB3 -0.04 -0.05 0.01 -0.04 3.06 2.94 1l3jA1 PHE 184 HD2 -0.07 0.09 -0.02 -0.04 7.28 7.24 1l3jA1 PHE 184 HE2 -0.11 -0.03 -0.05 -0.04 7.38 7.15 1l3jA1 PHE 184 HZ -0.13 -0.03 -0.06 -0.04 7.32 7.06 1l3jA1 GLY 185 H 0.04 0.38 -0.08 -0.55 8.43 8.22 1l3jA1 GLY 185 HA2 0.01 -0.01 0.31 -0.51 4.01 3.82 1l3jA1 GLY 185 HA3 0.03 0.05 0.54 -0.51 4.01 4.12 1l3jA1 VAL 186 H 0.06 0.44 0.12 -0.55 8.24 8.31 1l3jA1 VAL 186 HA 0.01 0.18 0.83 -0.75 4.13 4.40 1l3jA1 VAL 186 HB -0.00 -0.15 0.09 -0.04 2.12 2.02 1l3jA1 VAL 186 HG13 0.02 0.03 -0.28 -0.04 0.97 0.70 1l3jA1 VAL 186 HG23 0.03 0.02 -0.21 -0.04 0.95 0.75 1l3jA1 THR 187 H -0.00 0.10 0.14 -0.55 8.28 7.97 1l3jA1 THR 187 HA 0.00 0.24 0.74 -0.75 4.39 4.62 1l3jA1 THR 187 HB -0.00 -0.07 0.14 -0.04 4.32 4.34 1l3jA1 THR 187 HG23 -0.00 0.05 -0.02 -0.04 1.22 1.21 1l3jA1 LYS 188 H -0.00 0.20 0.14 -0.55 8.42 8.20 1l3jA1 LYS 188 HA -0.01 0.16 0.34 -0.75 4.32 4.06 1l3jA1 LYS 188 HB2 -0.01 -0.01 0.07 -0.04 1.87 1.88 1l3jA1 LYS 188 HB3 -0.01 0.06 -0.00 -0.04 1.79 1.80 1l3jA1 LYS 188 HG2 -0.00 0.02 -0.21 -0.04 1.46 1.23 1l3jA1 LYS 188 HG3 -0.00 -0.00 0.05 -0.04 1.46 1.46 1l3jA1 LYS 188 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.65 1l3jA1 LYS 188 HD3 -0.00 0.02 0.02 -0.04 1.68 1.67 1l3jA1 LYS 188 HE2 -0.01 0.04 -0.03 -0.04 2.99 2.96 1l3jA1 LYS 188 HE3 -0.01 -0.10 -0.04 -0.04 2.99 2.80 1l3jA1 GLU 189 H -0.01 0.03 -0.23 -0.55 8.60 7.84 1l3jA1 GLU 189 HA -0.01 0.13 0.40 -0.75 4.29 4.06 1l3jA1 GLU 189 HB2 -0.01 -0.04 0.03 -0.04 2.09 2.03 1l3jA1 GLU 189 HB3 -0.01 0.07 -0.00 -0.04 1.99 2.01 1l3jA1 GLU 189 HG2 -0.01 0.05 0.01 -0.04 2.34 2.36 1l3jA1 GLU 189 HG3 -0.01 0.06 0.01 -0.04 2.34 2.36 1l3jA1 GLU 190 H -0.01 0.08 -0.31 -0.55 8.60 7.81 1l3jA1 GLU 190 HA -0.02 0.09 0.40 -0.75 4.29 4.00 1l3jA1 GLU 190 HB2 -0.02 0.10 0.09 -0.04 2.09 2.22 1l3jA1 GLU 190 HB3 -0.03 0.07 0.05 -0.04 1.99 2.03 1l3jA1 GLU 190 HG2 -0.02 0.06 0.04 -0.04 2.34 2.37 1l3jA1 GLU 190 HG3 -0.01 -0.12 0.05 -0.04 2.34 2.22 1l3jA1 ILE 191 H -0.02 0.28 -0.55 -0.55 8.25 7.40 1l3jA1 ILE 191 HA -0.05 0.20 0.89 -0.75 4.18 4.47 1l3jA1 ILE 191 HB -0.04 -0.01 0.12 -0.04 1.89 1.92 1l3jA1 ILE 191 HG12 -0.01 0.05 -0.02 -0.04 1.49 1.47 1l3jA1 ILE 191 HG13 -0.02 0.09 -0.14 -0.04 1.21 1.11 1l3jA1 ILE 191 HG23 -0.06 -0.00 -0.20 -0.04 0.93 0.63 1l3jA1 ILE 191 HD13 0.00 -0.00 -0.09 -0.04 0.88 0.75 1l3jA1 SER 192 H -0.02 0.37 -0.25 -0.55 8.46 8.00 1l3jA1 SER 192 HA -0.02 0.07 0.42 -0.75 4.49 4.20 1l3jA1 SER 192 HB2 -0.02 -0.04 0.10 -0.04 3.95 3.95 1l3jA1 SER 192 HB3 -0.02 -0.03 0.18 -0.04 3.93 4.01 1l3jA1 ASN 193 H -0.03 0.06 -0.46 -0.55 8.53 7.56 1l3jA1 ASN 193 HA -0.03 0.19 0.63 -0.75 4.76 4.80 1l3jA1 ASN 193 HB2 -0.03 -0.04 -0.01 -0.04 2.88 2.76 1l3jA1 ASN 193 HB3 -0.03 0.01 -0.05 -0.04 2.79 2.67 1l3jA1 ASN 193 HD21 -0.02 -0.03 0.00 -0.04 7.03 6.94 1l3jA1 ASN 193 HD22 -0.03 0.00 -0.03 -0.04 7.74 7.64 1l3jA1 LEU 194 H -0.04 0.36 -0.40 -0.55 8.37 7.75 1l3jA1 LEU 194 HA -0.05 -0.02 0.36 -0.75 4.35 3.89 1l3jA1 LEU 194 HB2 -0.04 0.07 0.04 -0.04 1.64 1.67 1l3jA1 LEU 194 HB3 -0.03 0.06 -0.05 -0.04 1.64 1.57 1l3jA1 LEU 194 HG -0.06 -0.02 0.07 -0.04 1.64 1.59 1l3jA1 LEU 194 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.82 1l3jA1 LEU 194 HD23 -0.07 -0.02 -0.01 -0.04 0.89 0.75 1l3jA1 PRO 195 HA -0.04 0.01 0.43 -0.51 4.44 4.33 1l3jA1 PRO 195 HB2 -0.03 -0.00 -0.01 -0.04 2.28 2.21 1l3jA1 PRO 195 HB3 -0.05 0.05 0.12 -0.04 2.02 2.09 1l3jA1 PRO 195 HG2 -0.08 -0.07 0.07 -0.04 2.03 1.91 1l3jA1 PRO 195 HG3 -0.08 0.07 0.10 -0.04 2.03 2.08 1l3jA1 PRO 195 HD2 -0.04 0.04 0.16 -0.04 3.68 3.80 1l3jA1 PRO 195 HD3 -0.05 0.13 0.21 -0.04 3.65 3.90 1l3jA1 GLY 196 H -0.02 0.07 0.19 -0.55 8.43 8.12 1l3jA1 GLY 196 HA2 -0.04 0.21 0.66 -0.51 4.01 4.33 1l3jA1 GLY 196 HA3 -0.03 -0.03 0.35 -0.51 4.01 3.79 1l3jA1 LYS 197 H -0.01 0.12 -0.02 -0.55 8.42 7.96 1l3jA1 LYS 197 HA 0.04 0.17 0.66 -0.75 4.32 4.44 1l3jA1 LYS 197 HB2 0.01 -0.01 -0.02 -0.04 1.87 1.81 1l3jA1 LYS 197 HB3 0.03 -0.02 0.06 -0.04 1.79 1.83 1l3jA1 LYS 197 HG2 0.03 0.10 -0.02 -0.04 1.46 1.52 1l3jA1 LYS 197 HG3 0.00 -0.08 -0.46 -0.04 1.46 0.88 1l3jA1 LYS 197 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 1l3jA1 LYS 197 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 1l3jA1 LYS 197 HE2 0.01 0.02 -0.02 -0.04 2.99 2.97 1l3jA1 LYS 197 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 1l3jA1 GLU 198 H 0.06 0.12 0.03 -0.55 8.60 8.27 1l3jA1 GLU 198 HA 0.05 -0.02 0.25 -0.75 4.29 3.82 1l3jA1 GLU 198 HB2 0.09 -0.16 0.06 -0.04 2.09 2.04 1l3jA1 GLU 198 HB3 0.07 0.04 0.05 -0.04 1.99 2.11 1l3jA1 GLU 198 HG2 0.03 0.03 -0.03 -0.04 2.34 2.33 1l3jA1 GLU 198 HG3 0.08 0.05 -0.51 -0.04 2.34 1.93 1l3jA1 LYS 199 H 0.06 -0.06 0.14 -0.55 8.42 8.01 1l3jA1 LYS 199 HA 0.04 0.27 0.80 -0.75 4.32 4.67 1l3jA1 LYS 199 HB2 -0.06 -0.11 0.04 -0.04 1.87 1.70 1l3jA1 LYS 199 HB3 -0.13 0.07 -0.10 -0.04 1.79 1.59 1l3jA1 LYS 199 HG2 -0.19 0.10 -0.07 -0.04 1.46 1.26 1l3jA1 LYS 199 HG3 -0.18 -0.06 -0.02 -0.04 1.46 1.16 1l3jA1 LYS 199 HD2 -1.02 -0.04 -0.02 -0.04 1.69 0.57 1l3jA1 LYS 199 HD3 -1.29 0.03 -0.03 -0.04 1.68 0.35 1l3jA1 LYS 199 HE2 -0.26 0.02 0.00 -0.04 2.99 2.72 1l3jA1 LYS 199 HE3 -0.27 -0.01 0.01 -0.04 2.99 2.69 1l3jA1 TYR 200 H 0.20 -0.07 0.05 -0.55 8.29 7.91 1l3jA1 TYR 200 HA 0.07 -0.00 0.35 -0.75 4.56 4.23 1l3jA1 TYR 200 HB2 0.04 -0.06 -0.23 -0.04 3.06 2.77 1l3jA1 TYR 200 HB3 0.08 0.23 0.19 -0.04 2.98 3.43 1l3jA1 TYR 200 HD2 0.03 -0.00 -0.09 -0.04 7.15 7.04 1l3jA1 TYR 200 HE2 0.03 0.01 -0.15 -0.04 6.85 6.69 1l3jA1 ILE 201 H 0.28 0.68 0.27 -0.55 8.25 8.93 1l3jA1 ILE 201 HA -0.02 0.33 0.88 -0.75 4.18 4.61 1l3jA1 ILE 201 HB 0.13 -0.07 -0.06 -0.04 1.89 1.85 1l3jA1 ILE 201 HG12 -0.20 0.05 -0.07 -0.04 1.49 1.23 1l3jA1 ILE 201 HG13 -0.73 -0.09 -0.45 -0.04 1.21 -0.10 1l3jA1 ILE 201 HG23 0.01 0.03 -0.45 -0.04 0.93 0.47 1l3jA1 ILE 201 HD13 -0.01 -0.00 -0.25 -0.04 0.88 0.58 1l3jA1 PHE 202 H -0.17 0.51 0.26 -0.55 8.34 8.38 1l3jA1 PHE 202 HA 0.04 0.30 0.85 -0.75 4.62 5.05 1l3jA1 PHE 202 HB2 0.03 0.04 0.12 -0.04 3.15 3.29 1l3jA1 PHE 202 HB3 0.04 0.03 -0.11 -0.04 3.06 2.98 1l3jA1 PHE 202 HD2 0.02 0.06 -0.26 -0.04 7.28 7.06 1l3jA1 PHE 202 HE2 0.02 -0.06 -0.09 -0.04 7.38 7.21 1l3jA1 PHE 202 HZ 0.02 -0.02 -0.06 -0.04 7.32 7.22 1l3jA1 GLU 203 H 0.15 0.12 0.15 -0.55 8.60 8.48 1l3jA1 GLU 203 HA -0.01 0.03 0.47 -0.75 4.29 4.03 1l3jA1 GLU 203 HB2 0.08 -0.02 0.04 -0.04 2.09 2.14 1l3jA1 GLU 203 HB3 0.04 0.04 -0.01 -0.04 1.99 2.02 1l3jA1 GLU 203 HG2 0.07 0.11 -0.32 -0.04 2.34 2.16 1l3jA1 GLU 203 HG3 0.06 -0.02 -0.05 -0.04 2.34 2.30 1l3jA1 ASN 204 H -0.03 0.31 0.02 -0.55 8.53 8.29 1l3jA1 ASN 204 HA 0.05 0.01 0.55 -0.75 4.76 4.62 1l3jA1 ASN 204 HB2 -0.12 -0.01 -0.34 -0.04 2.88 2.38 1l3jA1 ASN 204 HB3 -0.10 0.35 -0.03 -0.04 2.79 2.97 1l3jA1 ASN 204 HD21 0.12 -0.05 0.02 -0.04 7.03 7.08 1l3jA1 ASN 204 HD22 0.24 0.05 0.04 -0.04 7.74 8.03 1l3jA1 GLN 205 H 0.02 0.07 0.10 -0.55 8.47 8.11 1l3jA1 GLN 205 HA 0.00 0.01 0.46 -0.75 4.36 4.08 1l3jA1 GLN 205 HB2 0.01 -0.05 0.10 -0.04 2.15 2.17 1l3jA1 GLN 205 HB3 0.01 0.01 0.05 -0.04 2.02 2.05 1l3jA1 GLN 205 HG2 -0.00 0.27 -0.05 -0.04 2.40 2.58 1l3jA1 GLN 205 HG3 0.00 -0.08 0.07 -0.04 2.39 2.35 1l3jA1 GLN 205 HE21 -0.00 -0.05 -0.03 -0.04 6.97 6.85 1l3jA1 GLN 205 HE22 -0.00 0.11 -0.04 -0.04 7.69 7.72 1l3jA1 LEU 206 H -0.01 0.01 0.14 -0.55 8.37 7.97 1l3jA1 LEU 206 HA -0.02 0.11 0.43 -0.75 4.35 4.12 1l3jA1 LEU 206 HB2 -0.01 -0.07 0.10 -0.04 1.64 1.62 1l3jA1 LEU 206 HB3 -0.01 0.09 0.03 -0.04 1.64 1.71 1l3jA1 LEU 206 HG -0.01 0.04 -0.05 -0.04 1.64 1.58 1l3jA1 LEU 206 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.88 1l3jA1 LEU 206 HD23 -0.01 0.01 -0.17 -0.04 0.89 0.67 1l3jA1 PRO 207 HA -0.02 0.10 0.53 -0.51 4.44 4.54 1l3jA1 PRO 207 HB2 -0.03 0.02 0.01 -0.04 2.28 2.23 1l3jA1 PRO 207 HB3 -0.03 0.05 0.04 -0.04 2.02 2.03 1l3jA1 PRO 207 HG2 -0.03 0.00 -0.05 -0.04 2.03 1.91 1l3jA1 PRO 207 HG3 -0.04 0.02 -0.02 -0.04 2.03 1.95 1l3jA1 PRO 207 HD2 -0.03 -0.03 0.22 -0.04 3.68 3.80 1l3jA1 PRO 207 HD3 -0.04 0.25 0.15 -0.04 3.65 3.97 1l3jA1 GLY 208 H -0.02 0.09 0.03 -0.55 8.43 7.98 1l3jA1 GLY 208 HA2 -0.02 0.15 0.56 -0.51 4.01 4.19 1l3jA1 GLY 208 HA3 -0.02 -0.00 0.33 -0.51 4.01 3.80 1l3jA1 SER 209 H -0.02 0.10 0.10 -0.55 8.46 8.09 1l3jA1 SER 209 HA -0.03 0.10 0.41 -0.75 4.49 4.22 1l3jA1 SER 209 HB2 -0.02 -0.01 0.07 -0.04 3.95 3.95 1l3jA1 SER 209 HB3 -0.03 -0.06 0.07 -0.04 3.93 3.87 1l3jA1 LEU 210 H -0.04 0.15 0.15 -0.55 8.37 8.08 1l3jA1 LEU 210 HA -0.05 0.15 0.32 -0.75 4.35 4.02 1l3jA1 LEU 210 HB2 -0.06 0.03 0.09 -0.04 1.64 1.67 1l3jA1 LEU 210 HB3 -0.05 -0.05 0.14 -0.04 1.64 1.64 1l3jA1 LEU 210 HG -0.08 0.04 -0.26 -0.04 1.64 1.30 1l3jA1 LEU 210 HD13 -0.11 0.04 -0.20 -0.04 0.93 0.62 1l3jA1 LEU 210 HD23 -0.08 0.01 0.04 -0.04 0.89 0.82 1l3jA1 LYS 211 H -0.04 0.07 -0.10 -0.55 8.42 7.80 1l3jA1 LYS 211 HA -0.04 0.09 0.35 -0.75 4.32 3.97 1l3jA1 LYS 211 HB2 -0.03 0.08 0.05 -0.04 1.87 1.93 1l3jA1 LYS 211 HB3 -0.03 -0.01 0.09 -0.04 1.79 1.81 1l3jA1 LYS 211 HG2 -0.03 -0.15 -0.04 -0.04 1.46 1.20 1l3jA1 LYS 211 HG3 -0.02 0.09 -0.21 -0.04 1.46 1.28 1l3jA1 LYS 211 HD2 -0.02 0.05 -0.04 -0.04 1.69 1.65 1l3jA1 LYS 211 HD3 -0.02 -0.00 0.00 -0.04 1.68 1.62 1l3jA1 LYS 211 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.95 1l3jA1 LYS 211 HE3 -0.02 -0.05 -0.01 -0.04 2.99 2.87 1l3jA1 ASP 212 H -0.03 0.15 -0.59 -0.55 8.40 7.38 1l3jA1 ASP 212 HA -0.02 0.13 0.53 -0.75 4.63 4.52 1l3jA1 ASP 212 HB2 -0.02 0.10 -0.00 -0.04 2.71 2.74 1l3jA1 ASP 212 HB3 -0.02 0.02 0.06 -0.04 2.70 2.71 1l3jA1 ASP 213 H -0.04 0.45 -0.25 -0.55 8.40 8.02 1l3jA1 ASP 213 HA -0.03 0.14 0.68 -0.75 4.63 4.66 1l3jA1 ASP 213 HB2 -0.05 0.06 0.06 -0.04 2.71 2.74 1l3jA1 ASP 213 HB3 -0.05 -0.05 -0.06 -0.04 2.70 2.49 1l3jA1 ILE 214 H -0.05 0.18 -0.19 -0.55 8.25 7.64 1l3jA1 ILE 214 HA -0.06 -0.05 0.33 -0.75 4.18 3.65 1l3jA1 ILE 214 HB -0.03 0.07 0.06 -0.04 1.89 1.95 1l3jA1 ILE 214 HG12 -0.05 0.07 0.07 -0.04 1.49 1.54 1l3jA1 ILE 214 HG13 -0.05 -0.06 0.02 -0.04 1.21 1.08 1l3jA1 ILE 214 HG23 -0.04 -0.01 -0.14 -0.04 0.93 0.70 1l3jA1 ILE 214 HD13 -0.10 -0.04 -0.04 -0.04 0.88 0.66 1l3jA1 VAL 215 H -0.03 0.09 0.17 -0.55 8.24 7.92 1l3jA1 VAL 215 HA -0.02 0.17 0.88 -0.75 4.13 4.41 1l3jA1 VAL 215 HB -0.01 -0.08 0.08 -0.04 2.12 2.06 1l3jA1 VAL 215 HG13 -0.01 0.02 -0.09 -0.04 0.97 0.86 1l3jA1 VAL 215 HG23 -0.02 0.04 -0.03 -0.04 0.95 0.89 1l3jA1 GLU 216 H -0.01 0.17 0.16 -0.55 8.60 8.37 1l3jA1 GLU 216 HA 0.00 0.10 0.71 -0.75 4.29 4.34 1l3jA1 GLU 216 HB2 -0.01 0.02 0.05 -0.04 2.09 2.11 1l3jA1 GLU 216 HB3 -0.00 -0.00 0.03 -0.04 1.99 1.98 1l3jA1 GLU 216 HG2 -0.00 -0.02 -0.01 -0.04 2.34 2.27 1l3jA1 GLU 216 HG3 0.00 0.04 0.03 -0.04 2.34 2.37 1l3jA1 GLY 217 H 0.01 0.18 0.22 -0.55 8.43 8.29 1l3jA1 GLY 217 HA2 0.00 0.24 0.86 -0.51 4.01 4.61 1l3jA1 GLY 217 HA3 0.01 0.08 0.33 -0.51 4.01 3.92 1l3jA1 PRO 218 HA 0.00 0.10 0.55 -0.51 4.44 4.58 1l3jA1 PRO 218 HB2 0.00 0.04 0.10 -0.04 2.28 2.38 1l3jA1 PRO 218 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 1l3jA1 PRO 218 HG2 0.00 0.09 0.00 -0.04 2.03 2.08 1l3jA1 PRO 218 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 1l3jA1 PRO 218 HD2 0.00 0.16 0.25 -0.04 3.68 4.05 1l3jA1 PRO 218 HD3 0.00 0.14 0.19 -0.04 3.65 3.94 1l3jA1 ASN 219 H 0.01 0.06 -0.37 -0.55 8.53 7.69 1l3jA1 ASN 219 HA 0.01 0.18 0.81 -0.75 4.76 5.00 1l3jA1 ASN 219 HB2 0.01 0.02 -0.14 -0.04 2.88 2.73 1l3jA1 ASN 219 HB3 0.01 -0.01 0.01 -0.04 2.79 2.76 1l3jA1 ASN 219 HD21 0.00 -0.06 -0.02 -0.04 7.03 6.91 1l3jA1 ASN 219 HD22 0.01 0.06 0.02 -0.04 7.74 7.79 1l3jA1 GLY 220 H 0.01 0.13 -0.21 -0.55 8.43 7.81 1l3jA1 GLY 220 HA2 0.01 -0.01 0.31 -0.51 4.01 3.81 1l3jA1 GLY 220 HA3 0.01 0.15 0.51 -0.51 4.01 4.18 1l3jA1 GLU 221 H 0.01 0.07 0.14 -0.55 8.60 8.27 1l3jA1 GLU 221 HA 0.06 0.10 0.57 -0.75 4.29 4.27 1l3jA1 GLU 221 HB2 0.03 -0.05 0.11 -0.04 2.09 2.14 1l3jA1 GLU 221 HB3 0.02 0.01 0.06 -0.04 1.99 2.03 1l3jA1 GLU 221 HG2 0.07 0.33 -0.04 -0.04 2.34 2.66 1l3jA1 GLU 221 HG3 0.11 -0.05 0.11 -0.04 2.34 2.46 1l3jA1 VAL 222 H 0.13 0.10 0.09 -0.55 8.24 8.01 1l3jA1 VAL 222 HA 0.06 0.10 0.42 -0.75 4.13 3.95 1l3jA1 VAL 222 HB 0.08 0.02 0.03 -0.04 2.12 2.21 1l3jA1 VAL 222 HG13 0.29 0.01 -0.16 -0.04 0.97 1.06 1l3jA1 VAL 222 HG23 0.10 -0.03 -0.17 -0.04 0.95 0.82 1l3jA1 PRO 223 HA -0.26 0.08 0.42 -0.51 4.44 4.17 1l3jA1 PRO 223 HB2 -0.22 -0.00 0.04 -0.04 2.28 2.06 1l3jA1 PRO 223 HB3 -0.33 0.02 0.08 -0.04 2.02 1.74 1l3jA1 PRO 223 HG2 -0.01 0.01 0.08 -0.04 2.03 2.07 1l3jA1 PRO 223 HG3 -0.06 0.09 0.08 -0.04 2.03 2.09 1l3jA1 PRO 223 HD2 0.00 0.05 0.20 -0.04 3.68 3.89 1l3jA1 PRO 223 HD3 0.01 0.16 0.23 -0.04 3.65 4.01 1l3jA1 TYR 224 H -0.15 0.15 -0.12 -0.55 8.29 7.62 1l3jA1 TYR 224 HA -0.09 0.22 0.82 -0.75 4.56 4.76 1l3jA1 TYR 224 HB2 -0.25 -0.04 -0.04 -0.04 3.06 2.69 1l3jA1 TYR 224 HB3 -0.15 0.01 0.00 -0.04 2.98 2.80 1l3jA1 TYR 224 HD2 -0.05 -0.01 -0.03 -0.04 7.15 7.01 1l3jA1 TYR 224 HE2 -0.02 -0.01 -0.03 -0.04 6.85 6.75 1l3jA1 PRO 225 HA -0.69 0.03 0.47 -0.51 4.44 3.74 1l3jA1 PRO 225 HB2 0.11 0.16 0.08 -0.04 2.28 2.59 1l3jA1 PRO 225 HB3 0.17 -0.01 0.12 -0.04 2.02 2.26 1l3jA1 PRO 225 HG2 0.12 0.05 0.11 -0.04 2.03 2.27 1l3jA1 PRO 225 HG3 0.10 0.06 0.07 -0.04 2.03 2.22 1l3jA1 PRO 225 HD2 0.15 0.06 0.21 -0.04 3.68 4.06 1l3jA1 PRO 225 HD3 0.11 0.21 0.26 -0.04 3.65 4.18 1l3jA1 PHE 226 H -1.26 0.11 0.14 -0.55 8.34 6.78 1l3jA1 PHE 226 HA 0.13 0.20 0.74 -0.75 4.62 4.93 1l3jA1 PHE 226 HB2 -0.13 -0.04 0.03 -0.04 3.15 2.97 1l3jA1 PHE 226 HB3 0.30 0.03 0.14 -0.04 3.06 3.49 1l3jA1 PHE 226 HD2 -0.22 0.12 0.09 -0.04 7.28 7.23 1l3jA1 PHE 226 HE2 0.04 -0.03 -0.01 -0.04 7.38 7.33 1l3jA1 PHE 226 HZ 0.03 -0.07 -0.01 -0.04 7.32 7.23 1l3jA1 THR 227 H 0.21 0.08 -0.15 -0.55 8.28 7.86 1l3jA1 THR 227 HA 0.29 0.30 1.02 -0.75 4.39 5.25 1l3jA1 THR 227 HB 0.15 0.03 0.03 -0.04 4.32 4.49 1l3jA1 THR 227 HG23 0.42 -0.01 -0.23 -0.04 1.22 1.36 1l3jA1 TYR 228 H -0.14 0.58 0.23 -0.55 8.29 8.41 1l3jA1 TYR 228 HA -0.30 0.14 0.75 -0.75 4.56 4.40 1l3jA1 TYR 228 HB2 -2.34 0.06 -0.34 -0.04 3.06 0.40 1l3jA1 TYR 228 HB3 -0.94 -0.05 -0.04 -0.04 2.98 1.91 1l3jA1 TYR 228 HD2 -0.21 -0.00 -0.13 -0.04 7.15 6.77 1l3jA1 TYR 228 HE2 0.00 0.10 -0.11 -0.04 6.85 6.80 1l3jA1 ARG 229 H -0.56 0.24 0.07 -0.55 8.46 7.65 1l3jA1 ARG 229 HA -0.20 0.09 0.69 -0.75 4.34 4.17 1l3jA1 ARG 229 HB2 -0.29 0.03 0.23 -0.04 1.90 1.83 1l3jA1 ARG 229 HB3 -0.17 0.02 0.07 -0.04 1.80 1.68 1l3jA1 ARG 229 HG2 -0.17 -0.02 0.02 -0.04 1.67 1.46 1l3jA1 ARG 229 HG3 -0.12 0.05 0.03 -0.04 1.67 1.59 1l3jA1 ARG 229 HD2 -0.11 -0.03 -0.10 -0.04 3.22 2.93 1l3jA1 ARG 229 HD3 -0.07 0.04 -0.02 -0.04 3.22 3.13 1l3jA1 LEU 230 H -0.10 0.36 0.20 -0.55 8.37 8.29 1l3jA1 LEU 230 HA 0.08 0.04 0.29 -0.75 4.35 4.01 1l3jA1 LEU 230 HB2 0.18 -0.04 0.04 -0.04 1.64 1.78 1l3jA1 LEU 230 HB3 0.05 0.30 0.18 -0.04 1.64 2.12 1l3jA1 LEU 230 HG 0.01 0.02 -0.28 -0.04 1.64 1.35 1l3jA1 LEU 230 HD13 0.27 -0.03 -0.27 -0.04 0.93 0.87 1l3jA1 LEU 230 HD23 0.20 -0.00 -0.11 -0.04 0.89 0.94 1l3jA1 LEU 231 H -0.14 0.19 -0.07 -0.55 8.37 7.80 1l3jA1 LEU 231 HA -0.45 0.15 0.45 -0.75 4.35 3.75 1l3jA1 LEU 231 HB2 -0.14 -0.01 0.00 -0.04 1.64 1.45 1l3jA1 LEU 231 HB3 -0.18 0.03 0.08 -0.04 1.64 1.53 1l3jA1 LEU 231 HG -0.16 0.04 0.12 -0.04 1.64 1.60 1l3jA1 LEU 231 HD13 -0.09 0.02 -0.01 -0.04 0.93 0.80 1l3jA1 LEU 231 HD23 -0.63 0.00 -0.06 -0.04 0.89 0.16 1l3jA1 GLU 232 H -0.11 0.16 -0.54 -0.55 8.60 7.56 1l3jA1 GLU 232 HA -0.03 0.07 0.48 -0.75 4.29 4.06 1l3jA1 GLU 232 HB2 -0.14 0.13 0.10 -0.04 2.09 2.14 1l3jA1 GLU 232 HB3 -0.07 -0.03 -0.00 -0.04 1.99 1.85 1l3jA1 GLU 232 HG2 -0.07 0.02 -0.03 -0.04 2.34 2.22 1l3jA1 GLU 232 HG3 -0.12 -0.10 -0.03 -0.04 2.34 2.05 1l3jA1 GLN 233 H 0.00 0.16 -0.12 -0.55 8.47 7.97 1l3jA1 GLN 233 HA 0.03 -0.00 0.41 -0.75 4.36 4.05 1l3jA1 GLN 233 HB2 0.15 0.09 0.02 -0.04 2.15 2.38 1l3jA1 GLN 233 HB3 0.09 0.02 0.08 -0.04 2.02 2.16 1l3jA1 GLN 233 HG2 0.16 -0.01 0.04 -0.04 2.40 2.55 1l3jA1 GLN 233 HG3 0.03 -0.03 0.05 -0.04 2.39 2.39 1l3jA1 GLN 233 HE21 -0.35 0.57 0.20 -0.04 6.97 7.35 1l3jA1 GLN 233 HE22 0.11 0.08 0.11 -0.04 7.69 7.95 1l3jA1 GLU 234 H 0.04 0.04 0.17 -0.55 8.60 8.30 1l3jA1 GLU 234 HA 0.03 0.15 0.58 -0.75 4.29 4.29 1l3jA1 GLU 234 HB2 0.01 -0.03 0.15 -0.04 2.09 2.18 1l3jA1 GLU 234 HB3 -0.00 -0.06 0.17 -0.04 1.99 2.06 1l3jA1 GLU 234 HG2 -0.03 0.20 -0.05 -0.04 2.34 2.42 1l3jA1 GLU 234 HG3 -0.01 -0.00 0.09 -0.04 2.34 2.37 1l3jA1 PRO 235 HA -0.29 0.13 0.66 -0.51 4.44 4.44 1l3jA1 PRO 235 HB2 -0.73 -0.08 -0.12 -0.04 2.28 1.30 1l3jA1 PRO 235 HB3 -2.07 0.03 -0.10 -0.04 2.02 -0.16 1l3jA1 PRO 235 HG2 -0.22 -0.03 -0.12 -0.04 2.03 1.62 1l3jA1 PRO 235 HG3 -0.30 0.03 -0.03 -0.04 2.03 1.68 1l3jA1 PRO 235 HD2 -0.05 0.02 0.22 -0.04 3.68 3.83 1l3jA1 PRO 235 HD3 0.05 0.36 0.21 -0.04 3.65 4.23 1l3jA1 ILE 236 H -0.23 0.64 0.36 -0.55 8.25 8.47 1l3jA1 ILE 236 HA -0.08 0.10 0.66 -0.75 4.18 4.10 1l3jA1 ILE 236 HB -0.12 -0.09 0.27 -0.04 1.89 1.92 1l3jA1 ILE 236 HG12 -0.07 0.04 0.05 -0.04 1.49 1.47 1l3jA1 ILE 236 HG13 -0.10 0.05 0.11 -0.04 1.21 1.23 1l3jA1 ILE 236 HG23 -0.05 -0.01 -0.10 -0.04 0.93 0.73 1l3jA1 ILE 236 HD13 -0.08 -0.02 -0.01 -0.04 0.88 0.74 1l3jA1 GLU 237 H -0.06 0.22 0.18 -0.55 8.60 8.40 1l3jA1 GLU 237 HA -0.07 0.16 1.04 -0.75 4.29 4.67 1l3jA1 GLU 237 HB2 -0.06 0.02 0.00 -0.04 2.09 2.01 1l3jA1 GLU 237 HB3 -0.03 -0.04 0.18 -0.04 1.99 2.05 1l3jA1 GLU 237 HG2 -0.01 0.05 -0.16 -0.04 2.34 2.17 1l3jA1 GLU 237 HG3 -0.03 0.05 0.02 -0.04 2.34 2.34 1l3jA1 SER 238 H -0.02 0.69 0.40 -0.55 8.46 8.99 1l3jA1 SER 238 HA 0.05 0.16 0.87 -0.75 4.49 4.82 1l3jA1 SER 238 HB2 0.02 -0.01 0.13 -0.04 3.95 4.04 1l3jA1 SER 238 HB3 0.04 0.10 0.25 -0.04 3.93 4.29 1l3jA1 GLU 239 H -0.04 0.14 0.23 -0.55 8.60 8.38 1l3jA1 GLU 239 HA -0.02 0.13 0.48 -0.75 4.29 4.12 1l3jA1 GLU 239 HB2 -0.08 0.00 0.16 -0.04 2.09 2.13 1l3jA1 GLU 239 HB3 -0.05 -0.06 0.16 -0.04 1.99 2.00 1l3jA1 GLU 239 HG2 -0.02 0.03 -0.06 -0.04 2.34 2.25 1l3jA1 GLU 239 HG3 -0.03 0.02 0.10 -0.04 2.34 2.38 1l3jA1 GLY 240 H 0.01 0.33 -0.12 -0.55 8.43 8.10 1l3jA1 GLY 240 HA2 0.02 0.24 0.73 -0.51 4.01 4.49 1l3jA1 GLY 240 HA3 0.03 -0.04 0.14 -0.51 4.01 3.63 1l3jA1 GLY 241 H 0.01 0.27 -0.23 -0.55 8.43 7.94 1l3jA1 GLY 241 HA2 0.02 0.02 0.27 -0.51 4.01 3.81 1l3jA1 GLY 241 HA3 0.02 0.32 0.65 -0.51 4.01 4.49 1l3jA1 LYS 242 H -0.02 0.41 0.35 -0.55 8.42 8.61 1l3jA1 LYS 242 HA -0.10 0.30 1.02 -0.75 4.32 4.78 1l3jA1 LYS 242 HB2 -0.30 0.00 -0.05 -0.04 1.87 1.48 1l3jA1 LYS 242 HB3 -0.09 0.04 -0.12 -0.04 1.79 1.58 1l3jA1 LYS 242 HG2 0.02 -0.07 -0.00 -0.04 1.46 1.37 1l3jA1 LYS 242 HG3 0.05 -0.02 -0.09 -0.04 1.46 1.37 1l3jA1 LYS 242 HD2 0.01 0.05 -0.09 -0.04 1.69 1.62 1l3jA1 LYS 242 HD3 0.03 0.02 -0.09 -0.04 1.68 1.59 1l3jA1 LYS 242 HE2 0.11 -0.03 -0.07 -0.04 2.99 2.97 1l3jA1 LYS 242 HE3 0.31 -0.02 -0.08 -0.04 2.99 3.17 1l3jA1 VAL 243 H -0.23 0.50 0.30 -0.55 8.24 8.26 1l3jA1 VAL 243 HA -0.11 0.37 1.10 -0.75 4.13 4.73 1l3jA1 VAL 243 HB -0.14 -0.05 0.12 -0.04 2.12 2.01 1l3jA1 VAL 243 HG13 -0.17 -0.01 -0.25 -0.04 0.97 0.49 1l3jA1 VAL 243 HG23 -0.09 -0.01 -0.25 -0.04 0.95 0.56 1l3jA1 TYR 244 H 0.10 0.65 0.30 -0.55 8.29 8.78 1l3jA1 TYR 244 HA -0.02 0.15 0.87 -0.75 4.56 4.81 1l3jA1 TYR 244 HB2 0.00 -0.11 0.18 -0.04 3.06 3.09 1l3jA1 TYR 244 HB3 0.04 0.10 -0.05 -0.04 2.98 3.03 1l3jA1 TYR 244 HD2 -0.00 0.12 -0.09 -0.04 7.15 7.14 1l3jA1 TYR 244 HE2 -0.00 0.14 -0.08 -0.04 6.85 6.87 1l3jA1 ILE 245 H 0.02 0.23 0.15 -0.55 8.25 8.11 1l3jA1 ILE 245 HA -0.05 0.30 1.21 -0.75 4.18 4.89 1l3jA1 ILE 245 HB -0.09 -0.00 0.08 -0.04 1.89 1.84 1l3jA1 ILE 245 HG12 -0.52 0.05 -0.15 -0.04 1.49 0.84 1l3jA1 ILE 245 HG13 -0.22 -0.07 -0.34 -0.04 1.21 0.54 1l3jA1 ILE 245 HG23 -0.12 0.00 -0.17 -0.04 0.93 0.60 1l3jA1 ILE 245 HD13 -0.42 -0.00 -0.11 -0.04 0.88 0.30 1l3jA1 ALA 246 H 0.04 0.75 0.25 -0.55 8.40 8.90 1l3jA1 ALA 246 HA -0.06 0.09 0.86 -0.75 4.34 4.49 1l3jA1 ALA 246 HB3 0.07 0.01 -0.03 -0.04 1.41 1.42 1l3jA1 ASP 247 H -0.03 0.08 0.16 -0.55 8.40 8.06 1l3jA1 ASP 247 HA -0.02 0.40 0.86 -0.75 4.63 5.11 1l3jA1 ASP 247 HB2 -0.01 0.09 -0.03 -0.04 2.71 2.72 1l3jA1 ASP 247 HB3 0.03 -0.00 -0.09 -0.04 2.70 2.60 1l3jA1 SER 248 H -0.08 0.30 0.01 -0.55 8.46 8.15 1l3jA1 SER 248 HA -0.19 0.27 0.13 -0.75 4.49 3.95 1l3jA1 SER 248 HB2 -0.16 0.04 0.00 -0.04 3.95 3.79 1l3jA1 SER 248 HB3 -0.15 0.10 0.06 -0.04 3.93 3.91 1l3jA1 THR 249 H -0.04 -0.06 -0.48 -0.55 8.28 7.15 1l3jA1 THR 249 HA -0.05 0.18 0.54 -0.75 4.39 4.31 1l3jA1 THR 249 HB -0.02 0.03 0.06 -0.04 4.32 4.36 1l3jA1 THR 249 HG23 -0.01 0.01 0.01 -0.04 1.22 1.18 1l3jA1 ASN 250 H -0.05 0.12 -0.15 -0.55 8.53 7.91 1l3jA1 ASN 250 HA 0.03 0.25 0.94 -0.75 4.76 5.23 1l3jA1 ASN 250 HB2 0.13 0.02 0.07 -0.04 2.88 3.05 1l3jA1 ASN 250 HB3 0.04 0.02 -0.05 -0.04 2.79 2.76 1l3jA1 ASN 250 HD21 0.01 0.27 0.32 -0.04 7.03 7.60 1l3jA1 ASN 250 HD22 0.20 -0.00 0.06 -0.04 7.74 7.95 1l3jA1 PHE 251 H -0.08 0.52 0.10 -0.55 8.34 8.33 1l3jA1 PHE 251 HA -0.23 0.13 0.67 -0.75 4.62 4.44 1l3jA1 PHE 251 HB2 -1.05 -0.05 -0.02 -0.04 3.15 1.99 1l3jA1 PHE 251 HB3 -0.32 0.08 0.03 -0.04 3.06 2.82 1l3jA1 PHE 251 HD2 -0.02 0.04 -0.13 -0.04 7.28 7.14 1l3jA1 PHE 251 HE2 0.04 0.11 -0.38 -0.04 7.38 7.11 1l3jA1 PHE 251 HZ 0.15 0.11 -0.52 -0.04 7.32 7.01 1l3jA1 LYS 252 H 0.01 0.30 -0.26 -0.55 8.42 7.91 1l3jA1 LYS 252 HA -0.24 0.28 0.19 -0.75 4.32 3.80 1l3jA1 LYS 252 HB2 -0.35 -0.05 0.04 -0.04 1.87 1.47 1l3jA1 LYS 252 HB3 -0.79 0.01 -0.06 -0.04 1.79 0.90 1l3jA1 LYS 252 HG2 -0.05 0.06 -0.04 -0.04 1.46 1.39 1l3jA1 LYS 252 HG3 -0.26 -0.01 0.00 -0.04 1.46 1.15 1l3jA1 LYS 252 HD2 -0.29 -0.04 -0.01 -0.04 1.69 1.31 1l3jA1 LYS 252 HD3 -0.15 0.12 -0.19 -0.04 1.68 1.42 1l3jA1 LYS 252 HE2 -0.01 0.04 -0.04 -0.04 2.99 2.95 1l3jA1 LYS 252 HE3 -0.01 -0.06 0.00 -0.04 2.99 2.88 1l3jA1 VAL 253 H -0.32 0.14 -0.22 -0.55 8.24 7.29 1l3jA1 VAL 253 HA -0.25 0.09 0.43 -0.75 4.13 3.65 1l3jA1 VAL 253 HB -0.01 -0.03 0.04 -0.04 2.12 2.08 1l3jA1 VAL 253 HG13 -0.39 -0.00 -0.14 -0.04 0.97 0.40 1l3jA1 VAL 253 HG23 -0.35 -0.01 -0.10 -0.04 0.95 0.44 1l3jA1 SER 254 H -0.86 0.38 -0.38 -0.55 8.46 7.05 1l3jA1 SER 254 HA -2.27 -0.03 0.36 -0.75 4.49 1.79 1l3jA1 SER 254 HB2 -1.22 -0.08 -0.04 -0.04 3.95 2.58 1l3jA1 SER 254 HB3 -0.49 0.08 0.01 -0.04 3.93 3.49 1l3jA1 LYS 255 H -0.50 0.51 0.19 -0.55 8.42 8.07 1l3jA1 LYS 255 HA -0.19 0.12 0.44 -0.75 4.32 3.93 1l3jA1 LYS 255 HB2 -0.03 -0.03 0.11 -0.04 1.87 1.87 1l3jA1 LYS 255 HB3 -0.05 -0.04 0.03 -0.04 1.79 1.69 1l3jA1 LYS 255 HG2 -0.13 0.02 -0.00 -0.04 1.46 1.30 1l3jA1 LYS 255 HG3 -0.17 0.15 -0.03 -0.04 1.46 1.37 1l3jA1 LYS 255 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.66 1l3jA1 LYS 255 HD3 -0.03 -0.05 0.02 -0.04 1.68 1.57 1l3jA1 LYS 255 HE2 -0.09 0.01 0.01 -0.04 2.99 2.88 1l3jA1 LYS 255 HE3 -0.10 0.05 0.01 -0.04 2.99 2.92 1l3jA1 THR 256 H -0.05 0.05 -0.12 -0.55 8.28 7.61 1l3jA1 THR 256 HA -0.00 0.22 0.81 -0.75 4.39 4.67 1l3jA1 THR 256 HB 0.07 0.02 0.13 -0.04 4.32 4.50 1l3jA1 THR 256 HG23 0.10 -0.00 -0.07 -0.04 1.22 1.21 1l3jA1 ILE 257 H -0.14 0.20 -0.31 -0.55 8.25 7.45 1l3jA1 ILE 257 HA -0.09 0.32 1.05 -0.75 4.18 4.71 1l3jA1 ILE 257 HB 0.12 -0.08 -0.04 -0.04 1.89 1.85 1l3jA1 ILE 257 HG12 0.16 -0.13 -0.62 -0.04 1.49 0.86 1l3jA1 ILE 257 HG13 0.11 -0.02 -0.24 -0.04 1.21 1.01 1l3jA1 ILE 257 HG23 -0.73 -0.01 -0.28 -0.04 0.93 -0.14 1l3jA1 ILE 257 HD13 -0.16 0.03 -0.14 -0.04 0.88 0.57 1l3jA1 ALA 258 H -0.06 0.66 0.37 -0.55 8.40 8.82 1l3jA1 ALA 258 HA -0.03 0.16 0.93 -0.75 4.34 4.64 1l3jA1 ALA 258 HB3 0.03 -0.04 -0.22 -0.04 1.41 1.14 1l3jA1 SER 259 H 0.03 0.59 0.28 -0.55 8.46 8.82 1l3jA1 SER 259 HA -0.03 0.37 1.08 -0.75 4.49 5.15 1l3jA1 SER 259 HB2 -0.15 -0.03 0.01 -0.04 3.95 3.74 1l3jA1 SER 259 HB3 -0.75 -0.01 -0.22 -0.04 3.93 2.91 1l3jA1 ALA 260 H -0.02 0.46 0.31 -0.55 8.40 8.61 1l3jA1 ALA 260 HA -0.04 0.35 0.92 -0.75 4.34 4.82 1l3jA1 ALA 260 HB3 -0.18 -0.02 -0.10 -0.04 1.41 1.07 1l3jA1 LEU 261 H 0.04 0.68 0.33 -0.55 8.37 8.87 1l3jA1 LEU 261 HA -0.15 0.18 0.93 -0.75 4.35 4.57 1l3jA1 LEU 261 HB2 -0.07 -0.02 0.04 -0.04 1.64 1.55 1l3jA1 LEU 261 HB3 0.10 -0.05 0.20 -0.04 1.64 1.85 1l3jA1 LEU 261 HG -0.00 0.02 -0.31 -0.04 1.64 1.31 1l3jA1 LEU 261 HD13 -0.25 0.03 -0.09 -0.04 0.93 0.58 1l3jA1 LEU 261 HD23 -0.07 -0.01 -0.08 -0.04 0.89 0.70 1l3jA1 VAL 262 H -0.42 0.80 0.36 -0.55 8.24 8.43 1l3jA1 VAL 262 HA -0.18 0.27 1.14 -0.75 4.13 4.61 1l3jA1 VAL 262 HB -1.58 -0.03 0.02 -0.04 2.12 0.49 1l3jA1 VAL 262 HG13 -0.17 -0.00 -0.23 -0.04 0.97 0.53 1l3jA1 VAL 262 HG23 -0.28 0.00 -0.25 -0.04 0.95 0.38 1l3jA1 THR 263 H -0.06 0.64 0.36 -0.55 8.28 8.67 1l3jA1 THR 263 HA -0.00 0.31 1.09 -0.75 4.39 5.03 1l3jA1 THR 263 HB 0.05 -0.12 0.18 -0.04 4.32 4.39 1l3jA1 THR 263 HG23 0.06 -0.00 -0.15 -0.04 1.22 1.08 1l3jA1 VAL 264 H 0.09 0.86 0.32 -0.55 8.24 8.96 1l3jA1 VAL 264 HA 0.07 0.19 0.98 -0.75 4.13 4.62 1l3jA1 VAL 264 HB 0.19 -0.06 0.12 -0.04 2.12 2.33 1l3jA1 VAL 264 HG13 0.13 0.05 -0.27 -0.04 0.97 0.84 1l3jA1 VAL 264 HG23 0.22 -0.01 -0.29 -0.04 0.95 0.83 1l3jA1 GLU 265 H 0.05 0.68 0.27 -0.55 8.60 9.06 1l3jA1 GLU 265 HA 0.06 -0.01 0.46 -0.75 4.29 4.04 1l3jA1 GLU 265 HB2 0.04 0.06 0.06 -0.04 2.09 2.21 1l3jA1 GLU 265 HB3 0.04 0.07 0.07 -0.04 1.99 2.13 1l3jA1 GLU 265 HG2 0.04 -0.02 -0.10 -0.04 2.34 2.22 1l3jA1 GLU 265 HG3 0.03 0.01 -0.06 -0.04 2.34 2.28 1l3jA1 PRO 266 HA 0.06 0.07 0.44 -0.51 4.44 4.49 1l3jA1 PRO 266 HB2 0.03 -0.04 0.04 -0.04 2.28 2.28 1l3jA1 PRO 266 HB3 0.04 0.10 0.06 -0.04 2.02 2.18 1l3jA1 PRO 266 HG2 0.04 0.11 -0.05 -0.04 2.03 2.09 1l3jA1 PRO 266 HG3 0.05 0.03 -0.60 -0.04 2.03 1.47 1l3jA1 PRO 266 HD2 0.04 0.08 0.14 -0.04 3.68 3.90 1l3jA1 PRO 266 HD3 0.05 0.03 0.07 -0.04 3.65 3.76 1l3jA1 GLY 267 H 0.05 0.22 0.22 -0.55 8.43 8.38 1l3jA1 GLY 267 HA2 0.04 -0.00 0.37 -0.51 4.01 3.90 1l3jA1 GLY 267 HA3 0.03 0.06 0.53 -0.51 4.01 4.12 1l3jA1 ALA 268 H 0.06 0.35 -0.11 -0.55 8.40 8.16 1l3jA1 ALA 268 HA 0.05 0.20 0.89 -0.75 4.34 4.73 1l3jA1 ALA 268 HB3 0.06 -0.02 0.02 -0.04 1.41 1.42 1l3jA1 MET 269 H 0.08 0.55 0.18 -0.55 8.47 8.73 1l3jA1 MET 269 HA 0.17 0.13 0.81 -0.75 4.52 4.88 1l3jA1 MET 269 HB2 0.20 0.04 -0.13 -0.04 2.15 2.22 1l3jA1 MET 269 HB3 0.12 0.05 -0.21 -0.04 2.03 1.94 1l3jA1 MET 269 HG2 0.06 0.04 -0.06 -0.04 2.63 2.63 1l3jA1 MET 269 HG3 0.10 -0.08 -0.35 -0.04 2.56 2.19 1l3jA1 MET 269 HE3 -0.01 0.02 -0.11 -0.04 2.10 1.95 1l3jA1 ARG 270 H 0.25 0.79 0.32 -0.55 8.46 9.26 1l3jA1 ARG 270 HA 0.14 0.14 0.67 -0.75 4.34 4.53 1l3jA1 ARG 270 HB2 0.37 -0.01 0.07 -0.04 1.90 2.29 1l3jA1 ARG 270 HB3 0.33 -0.18 0.24 -0.04 1.80 2.15 1l3jA1 ARG 270 HG2 0.43 -0.05 -0.12 -0.04 1.67 1.89 1l3jA1 ARG 270 HG3 0.19 0.18 -0.15 -0.04 1.67 1.85 1l3jA1 ARG 270 HD2 0.05 0.15 -0.06 -0.04 3.22 3.32 1l3jA1 ARG 270 HD3 0.15 -0.05 -0.13 -0.04 3.22 3.15 1l3jA1 GLU 271 H 0.10 0.58 0.32 -0.55 8.60 9.06 1l3jA1 GLU 271 HA 0.14 0.00 0.29 -0.75 4.29 3.97 1l3jA1 GLU 271 HB2 0.10 -0.13 0.15 -0.04 2.09 2.17 1l3jA1 GLU 271 HB3 0.08 0.04 0.10 -0.04 1.99 2.18 1l3jA1 GLU 271 HG2 0.02 0.13 0.08 -0.04 2.34 2.53 1l3jA1 GLU 271 HG3 0.08 0.03 -0.36 -0.04 2.34 2.05 1l3jA1 LEU 272 H 0.14 0.03 0.18 -0.55 8.37 8.18 1l3jA1 LEU 272 HA 0.22 0.34 0.60 -0.75 4.35 4.76 1l3jA1 LEU 272 HB2 0.14 -0.13 0.21 -0.04 1.64 1.81 1l3jA1 LEU 272 HB3 0.18 0.03 0.04 -0.04 1.64 1.85 1l3jA1 LEU 272 HG 0.07 -0.02 0.04 -0.04 1.64 1.69 1l3jA1 LEU 272 HD13 0.04 -0.00 -0.00 -0.04 0.93 0.92 1l3jA1 LEU 272 HD23 0.21 0.03 -0.11 -0.04 0.89 0.98 1l3jA1 HIS 273 H -0.11 0.74 0.54 -0.55 8.41 9.04 1l3jA1 HIS 273 HA 0.01 0.01 0.69 -0.75 4.63 4.59 1l3jA1 HIS 273 HB2 -0.27 0.02 0.08 -0.04 3.26 3.05 1l3jA1 HIS 273 HB3 -0.09 -0.05 -0.29 -0.04 3.20 2.74 1l3jA1 HIS 273 HD2 -0.64 -0.02 -0.26 -0.04 6.97 6.00 1l3jA1 HIS 273 HE1 0.06 -0.07 -0.23 -0.04 7.75 7.47 1l3jA1 TRP 274 H -0.32 0.42 0.36 -0.55 7.97 7.88 1l3jA1 TRP 274 HA -0.19 0.23 0.52 -0.75 4.62 4.44 1l3jA1 TRP 274 HB2 -0.02 0.12 -0.24 -0.04 3.23 3.06 1l3jA1 TRP 274 HB3 -0.04 -0.03 -0.28 -0.04 3.23 2.85 1l3jA1 TRP 274 HD1 -0.08 0.05 -0.58 -0.04 7.22 6.57 1l3jA1 TRP 274 HE1 -0.16 -0.01 -0.17 -0.04 10.20 9.81 1l3jA1 TRP 274 HE3 -0.00 -0.05 -0.22 -0.04 7.59 7.27 1l3jA1 TRP 274 HZ2 -0.51 0.01 -0.09 -0.04 7.44 6.81 1l3jA1 TRP 274 HZ3 0.10 -0.04 -0.15 -0.04 7.13 7.00 1l3jA1 TRP 274 HH2 -1.62 0.00 -0.11 -0.04 7.19 5.42 1l3jA1 HIS 275 H 0.36 0.26 0.11 -0.55 8.41 8.60 1l3jA1 HIS 275 HA -0.09 0.22 0.98 -0.75 4.63 4.98 1l3jA1 HIS 275 HB2 0.23 0.07 0.20 -0.04 3.26 3.73 1l3jA1 HIS 275 HB3 -0.09 -0.06 0.13 -0.04 3.20 3.13 1l3jA1 HIS 275 HD2 0.46 0.06 -0.08 -0.04 6.97 7.37 1l3jA1 HIS 275 HE1 0.21 -0.05 -0.19 -0.04 7.75 7.68 1l3jA1 PRO 276 HA 0.36 0.16 0.53 -0.51 4.44 4.98 1l3jA1 PRO 276 HB2 0.12 0.05 0.02 -0.04 2.28 2.43 1l3jA1 PRO 276 HB3 0.16 0.02 -0.04 -0.04 2.02 2.12 1l3jA1 PRO 276 HG2 0.01 0.04 -0.19 -0.04 2.03 1.84 1l3jA1 PRO 276 HG3 -0.11 0.05 -0.15 -0.04 2.03 1.77 1l3jA1 PRO 276 HD2 -0.11 0.20 -0.20 -0.04 3.68 3.53 1l3jA1 PRO 276 HD3 -0.31 0.12 -0.08 -0.04 3.65 3.34 1l3jA1 ASN 277 H 0.13 0.01 -0.37 -0.55 8.53 7.75 1l3jA1 ASN 277 HA -0.00 0.28 1.06 -0.75 4.76 5.34 1l3jA1 ASN 277 HB2 -0.21 0.01 -0.05 -0.04 2.88 2.58 1l3jA1 ASN 277 HB3 -0.05 -0.01 -0.13 -0.04 2.79 2.55 1l3jA1 ASN 277 HD21 -0.62 -0.00 -0.01 -0.04 7.03 6.36 1l3jA1 ASN 277 HD22 -0.72 -0.02 -0.10 -0.04 7.74 6.86 1l3jA1 THR 278 H 0.02 0.15 0.07 -0.55 8.28 7.97 1l3jA1 THR 278 HA -0.75 0.12 0.55 -0.75 4.39 3.55 1l3jA1 THR 278 HB -0.26 0.15 -0.26 -0.04 4.32 3.92 1l3jA1 THR 278 HG23 0.01 0.07 -0.24 -0.04 1.22 1.02 1l3jA1 HIS 279 H -0.31 0.10 0.19 -0.55 8.41 7.85 1l3jA1 HIS 279 HA 0.07 0.15 0.47 -0.75 4.63 4.57 1l3jA1 HIS 279 HB2 -0.01 -0.02 0.01 -0.04 3.26 3.20 1l3jA1 HIS 279 HB3 -0.28 0.08 0.02 -0.04 3.20 2.98 1l3jA1 HIS 279 HD2 0.08 0.02 0.11 -0.04 6.97 7.14 1l3jA1 HIS 279 HE1 0.19 0.10 0.09 -0.04 7.75 8.09 1l3jA1 GLU 280 H -0.23 0.67 0.28 -0.55 8.60 8.77 1l3jA1 GLU 280 HA -0.66 0.31 0.96 -0.75 4.29 4.14 1l3jA1 GLU 280 HB2 0.05 0.01 -0.04 -0.04 2.09 2.07 1l3jA1 GLU 280 HB3 -0.19 -0.02 0.12 -0.04 1.99 1.85 1l3jA1 GLU 280 HG2 -0.30 -0.01 -0.46 -0.04 2.34 1.53 1l3jA1 GLU 280 HG3 -0.77 -0.01 -0.09 -0.04 2.34 1.42 1l3jA1 TRP 281 H -0.30 0.77 0.35 -0.55 7.97 8.23 1l3jA1 TRP 281 HA -0.13 0.19 0.90 -0.75 4.62 4.82 1l3jA1 TRP 281 HB2 -0.04 -0.07 -0.06 -0.04 3.23 3.02 1l3jA1 TRP 281 HB3 -0.20 -0.05 0.04 -0.04 3.23 2.98 1l3jA1 TRP 281 HD1 0.25 -0.06 -0.06 -0.04 7.22 7.31 1l3jA1 TRP 281 HE1 0.03 0.01 -0.13 -0.04 10.20 10.07 1l3jA1 TRP 281 HE3 -0.12 -0.10 -0.47 -0.04 7.59 6.87 1l3jA1 TRP 281 HZ2 0.10 -0.05 -0.10 -0.04 7.44 7.35 1l3jA1 TRP 281 HZ3 0.10 -0.06 -0.28 -0.04 7.13 6.84 1l3jA1 TRP 281 HH2 0.19 -0.04 -0.14 -0.04 7.19 7.15 1l3jA1 GLN 282 H -0.81 0.77 0.26 -0.55 8.47 8.15 1l3jA1 GLN 282 HA -0.23 0.40 1.22 -0.75 4.36 4.99 1l3jA1 GLN 282 HB2 -0.51 -0.14 -0.08 -0.04 2.15 1.39 1l3jA1 GLN 282 HB3 -0.54 0.07 -0.03 -0.04 2.02 1.48 1l3jA1 GLN 282 HG2 -0.21 0.04 -0.33 -0.04 2.40 1.85 1l3jA1 GLN 282 HG3 -0.33 -0.04 -0.56 -0.04 2.39 1.42 1l3jA1 GLN 282 HE21 -0.16 0.02 -0.22 -0.04 6.97 6.56 1l3jA1 GLN 282 HE22 -0.06 -0.01 -0.25 -0.04 7.69 7.33 1l3jA1 TYR 283 H -0.16 0.41 0.30 -0.55 8.29 8.28 1l3jA1 TYR 283 HA -0.23 0.32 1.01 -0.75 4.56 4.90 1l3jA1 TYR 283 HB2 0.22 -0.02 -0.07 -0.04 3.06 3.15 1l3jA1 TYR 283 HB3 0.18 -0.13 0.07 -0.04 2.98 3.06 1l3jA1 TYR 283 HD2 0.23 -0.10 -0.14 -0.04 7.15 7.11 1l3jA1 TYR 283 HE2 0.35 -0.21 -0.16 -0.04 6.85 6.79 1l3jA1 TYR 284 H -0.41 0.89 0.37 -0.55 8.29 8.59 1l3jA1 TYR 284 HA -0.12 -0.07 0.86 -0.75 4.56 4.48 1l3jA1 TYR 284 HB2 -0.22 0.42 0.08 -0.04 3.06 3.29 1l3jA1 TYR 284 HB3 -0.12 -0.12 -0.32 -0.04 2.98 2.38 1l3jA1 TYR 284 HD2 -0.19 0.14 -0.28 -0.04 7.15 6.78 1l3jA1 TYR 284 HE2 -0.87 -0.03 -0.28 -0.04 6.85 5.63 1l3jA1 ILE 285 H -0.03 0.36 0.37 -0.55 8.25 8.39 1l3jA1 ILE 285 HA 0.11 0.04 0.48 -0.75 4.18 4.06 1l3jA1 ILE 285 HB 0.09 0.05 0.06 -0.04 1.89 2.04 1l3jA1 ILE 285 HG12 0.40 -0.03 -0.09 -0.04 1.49 1.73 1l3jA1 ILE 285 HG13 0.14 0.04 -0.08 -0.04 1.21 1.28 1l3jA1 ILE 285 HG23 0.20 -0.03 -0.13 -0.04 0.93 0.93 1l3jA1 ILE 285 HD13 0.01 -0.02 -0.14 -0.04 0.88 0.69 1l3jA1 SER 286 H 0.10 0.46 0.24 -0.55 8.46 8.72 1l3jA1 SER 286 HA 0.08 0.06 0.62 -0.75 4.49 4.50 1l3jA1 SER 286 HB2 0.08 -0.05 0.11 -0.04 3.95 4.05 1l3jA1 SER 286 HB3 0.09 0.09 -0.11 -0.04 3.93 3.96 1l3jA1 GLY 287 H 0.07 0.05 0.18 -0.55 8.43 8.18 1l3jA1 GLY 287 HA2 0.07 -0.01 0.34 -0.51 4.01 3.89 1l3jA1 GLY 287 HA3 0.10 0.23 0.74 -0.51 4.01 4.57 1l3jA1 LYS 288 H 0.07 0.24 0.21 -0.55 8.42 8.38 1l3jA1 LYS 288 HA -0.01 0.31 1.00 -0.75 4.32 4.87 1l3jA1 LYS 288 HB2 0.03 -0.11 -0.01 -0.04 1.87 1.74 1l3jA1 LYS 288 HB3 -0.00 0.13 0.07 -0.04 1.79 1.95 1l3jA1 LYS 288 HG2 0.00 0.07 -0.00 -0.04 1.46 1.49 1l3jA1 LYS 288 HG3 0.03 -0.18 -0.35 -0.04 1.46 0.92 1l3jA1 LYS 288 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.60 1l3jA1 LYS 288 HD3 -0.00 0.11 -0.00 -0.04 1.68 1.75 1l3jA1 LYS 288 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 1l3jA1 LYS 288 HE3 0.02 -0.07 -0.02 -0.04 2.99 2.87 1l3jA1 ALA 289 H -0.06 0.72 0.39 -0.55 8.40 8.91 1l3jA1 ALA 289 HA 0.05 0.11 0.91 -0.75 4.34 4.66 1l3jA1 ALA 289 HB3 0.04 -0.02 -0.15 -0.04 1.41 1.24 1l3jA1 ARG 290 H 0.08 0.51 0.36 -0.55 8.46 8.86 1l3jA1 ARG 290 HA 0.03 0.32 0.89 -0.75 4.34 4.82 1l3jA1 ARG 290 HB2 0.03 0.03 0.07 -0.04 1.90 1.99 1l3jA1 ARG 290 HB3 0.04 -0.00 -0.09 -0.04 1.80 1.70 1l3jA1 ARG 290 HG2 0.14 0.01 -0.01 -0.04 1.67 1.77 1l3jA1 ARG 290 HG3 0.22 -0.05 -0.24 -0.04 1.67 1.56 1l3jA1 ARG 290 HD2 0.10 0.01 -0.10 -0.04 3.22 3.19 1l3jA1 ARG 290 HD3 0.07 0.01 -0.08 -0.04 3.22 3.18 1l3jA1 MET 291 H 0.07 0.62 0.35 -0.55 8.47 8.96 1l3jA1 MET 291 HA -0.60 0.13 0.86 -0.75 4.52 4.16 1l3jA1 MET 291 HB2 -0.06 0.01 0.07 -0.04 2.15 2.13 1l3jA1 MET 291 HB3 0.22 -0.06 0.02 -0.04 2.03 2.18 1l3jA1 MET 291 HG2 0.05 -0.06 -0.46 -0.04 2.63 2.12 1l3jA1 MET 291 HG3 -0.14 0.09 0.12 -0.04 2.56 2.59 1l3jA1 MET 291 HE3 0.00 0.01 -0.12 -0.04 2.10 1.95 1l3jA1 THR 292 H -0.87 0.17 0.19 -0.55 8.28 7.22 1l3jA1 THR 292 HA 0.07 0.25 1.02 -0.75 4.39 4.97 1l3jA1 THR 292 HB 0.42 -0.05 0.05 -0.04 4.32 4.70 1l3jA1 THR 292 HG23 0.17 -0.00 -0.35 -0.04 1.22 1.00 1l3jA1 VAL 293 H 0.19 0.70 0.33 -0.55 8.24 8.91 1l3jA1 VAL 293 HA 0.18 0.31 1.03 -0.75 4.13 4.90 1l3jA1 VAL 293 HB 0.12 0.01 0.00 -0.04 2.12 2.22 1l3jA1 VAL 293 HG13 0.12 0.02 -0.03 -0.04 0.97 1.03 1l3jA1 VAL 293 HG23 0.29 0.05 0.16 -0.04 0.95 1.41 1l3jA1 PHE 294 H 0.28 0.82 0.29 -0.55 8.34 9.18 1l3jA1 PHE 294 HA 0.09 0.20 0.96 -0.75 4.62 5.12 1l3jA1 PHE 294 HB2 0.10 0.01 0.03 -0.04 3.15 3.24 1l3jA1 PHE 294 HB3 0.07 -0.08 0.29 -0.04 3.06 3.30 1l3jA1 PHE 294 HD2 0.02 0.08 0.03 -0.04 7.28 7.36 1l3jA1 PHE 294 HE2 -0.01 -0.00 -0.05 -0.04 7.38 7.27 1l3jA1 PHE 294 HZ -0.00 -0.06 0.01 -0.04 7.32 7.22 1l3jA1 ALA 295 H -0.13 0.65 0.21 -0.55 8.40 8.58 1l3jA1 ALA 295 HA -0.22 0.13 0.73 -0.75 4.34 4.22 1l3jA1 ALA 295 HB3 -0.05 0.00 0.04 -0.04 1.41 1.36 1l3jA1 SER 296 H -1.76 0.04 -0.23 -0.55 8.46 5.97 1l3jA1 SER 296 HA -0.80 -0.04 0.33 -0.75 4.49 3.22 1l3jA1 SER 296 HB2 -0.20 -0.10 0.11 -0.04 3.95 3.72 1l3jA1 SER 296 HB3 -0.34 0.03 -0.30 -0.04 3.93 3.28 1l3jA1 ASP 297 H -0.02 0.12 0.13 -0.55 8.40 8.08 1l3jA1 ASP 297 HA 0.06 0.01 0.33 -0.75 4.63 4.27 1l3jA1 ASP 297 HB2 -0.04 -0.03 -0.03 -0.04 2.71 2.58 1l3jA1 ASP 297 HB3 -0.05 0.21 -0.07 -0.04 2.70 2.74 1l3jA1 GLY 298 H 0.23 -0.01 -0.19 -0.55 8.43 7.91 1l3jA1 GLY 298 HA2 0.17 -0.01 0.20 -0.51 4.01 3.85 1l3jA1 GLY 298 HA3 -0.00 0.05 0.32 -0.51 4.01 3.86 1l3jA1 HIS 299 H 0.18 0.18 -0.47 -0.55 8.41 7.75 1l3jA1 HIS 299 HA 0.15 0.42 0.89 -0.75 4.63 5.34 1l3jA1 HIS 299 HB2 -0.07 0.11 -0.04 -0.04 3.26 3.23 1l3jA1 HIS 299 HB3 0.02 -0.01 -0.09 -0.04 3.20 3.07 1l3jA1 HIS 299 HD2 0.04 0.26 -0.02 -0.04 6.97 7.20 1l3jA1 HIS 299 HE1 0.05 -0.06 0.01 -0.04 7.75 7.70 1l3jA1 ALA 300 H 0.14 0.74 0.36 -0.55 8.40 9.10 1l3jA1 ALA 300 HA 0.19 0.28 0.84 -0.75 4.34 4.89 1l3jA1 ALA 300 HB3 0.25 -0.00 -0.10 -0.04 1.41 1.52 1l3jA1 ARG 301 H 0.13 0.48 0.33 -0.55 8.46 8.85 1l3jA1 ARG 301 HA -0.07 0.12 0.85 -0.75 4.34 4.49 1l3jA1 ARG 301 HB2 -0.00 0.08 -0.13 -0.04 1.90 1.81 1l3jA1 ARG 301 HB3 0.07 -0.03 0.04 -0.04 1.80 1.84 1l3jA1 ARG 301 HG2 -1.07 0.04 -0.16 -0.04 1.67 0.43 1l3jA1 ARG 301 HG3 -0.32 -0.01 0.15 -0.04 1.67 1.45 1l3jA1 ARG 301 HD2 0.03 0.04 -0.06 -0.04 3.22 3.19 1l3jA1 ARG 301 HD3 -0.25 -0.02 0.01 -0.04 3.22 2.92 1l3jA1 THR 302 H -0.22 0.22 0.21 -0.55 8.28 7.95 1l3jA1 THR 302 HA -0.03 0.25 1.09 -0.75 4.39 4.94 1l3jA1 THR 302 HB -0.10 0.15 0.16 -0.04 4.32 4.48 1l3jA1 THR 302 HG23 -0.00 -0.02 -0.18 -0.04 1.22 0.97 1l3jA1 PHE 303 H 0.09 0.66 0.42 -0.55 8.34 8.95 1l3jA1 PHE 303 HA -0.19 0.16 0.88 -0.75 4.62 4.72 1l3jA1 PHE 303 HB2 -0.13 0.00 0.03 -0.04 3.15 3.01 1l3jA1 PHE 303 HB3 -0.61 0.04 -0.01 -0.04 3.06 2.44 1l3jA1 PHE 303 HD2 -0.07 0.04 -0.03 -0.04 7.28 7.19 1l3jA1 PHE 303 HE2 0.00 -0.00 -0.01 -0.04 7.38 7.33 1l3jA1 PHE 303 HZ 0.01 0.24 -0.05 -0.04 7.32 7.48 1l3jA1 ASN 304 H -0.24 0.17 0.16 -0.55 8.53 8.08 1l3jA1 ASN 304 HA -0.16 0.27 1.08 -0.75 4.76 5.19 1l3jA1 ASN 304 HB2 -0.16 -0.07 0.16 -0.04 2.88 2.76 1l3jA1 ASN 304 HB3 -0.13 0.19 0.15 -0.04 2.79 2.96 1l3jA1 ASN 304 HD21 -0.03 -0.10 -0.03 -0.04 7.03 6.82 1l3jA1 ASN 304 HD22 -0.05 0.30 0.16 -0.04 7.74 8.11 1l3jA1 TYR 305 H -0.15 0.59 0.28 -0.55 8.29 8.47 1l3jA1 TYR 305 HA -0.30 0.11 0.76 -0.75 4.56 4.38 1l3jA1 TYR 305 HB2 -1.19 -0.07 -0.18 -0.04 3.06 1.58 1l3jA1 TYR 305 HB3 -1.45 0.10 -0.13 -0.04 2.98 1.45 1l3jA1 TYR 305 HD2 -0.28 -0.04 -0.30 -0.04 7.15 6.50 1l3jA1 TYR 305 HE2 -0.09 0.08 -0.01 -0.04 6.85 6.79 1l3jA1 GLN 306 H -0.11 0.27 0.09 -0.55 8.47 8.17 1l3jA1 GLN 306 HA -0.04 0.28 0.55 -0.75 4.36 4.39 1l3jA1 GLN 306 HB2 -0.00 -0.02 0.19 -0.04 2.15 2.28 1l3jA1 GLN 306 HB3 -0.05 0.08 -0.10 -0.04 2.02 1.91 1l3jA1 GLN 306 HG2 -0.04 -0.05 -0.15 -0.04 2.40 2.11 1l3jA1 GLN 306 HG3 -0.00 -0.06 -0.29 -0.04 2.39 2.00 1l3jA1 GLN 306 HE21 -0.00 0.01 -0.03 -0.04 6.97 6.91 1l3jA1 GLN 306 HE22 0.01 -0.05 -0.05 -0.04 7.69 7.55 1l3jA1 ALA 307 H 0.03 0.18 0.07 -0.55 8.40 8.14 1l3jA1 ALA 307 HA 0.06 0.10 0.06 -0.75 4.34 3.80 1l3jA1 ALA 307 HB3 0.06 -0.03 0.12 -0.04 1.41 1.52 1l3jA1 GLY 308 H 0.12 -0.06 0.12 -0.55 8.43 8.06 1l3jA1 GLY 308 HA2 0.39 0.05 0.40 -0.51 4.01 4.34 1l3jA1 GLY 308 HA3 0.31 -0.29 0.47 -0.51 4.01 4.00 1l3jA1 ASP 309 H 0.17 -0.21 0.13 -0.55 8.40 7.94 1l3jA1 ASP 309 HA 0.13 -0.04 0.54 -0.75 4.63 4.50 1l3jA1 ASP 309 HB2 0.04 0.38 -0.06 -0.04 2.71 3.03 1l3jA1 ASP 309 HB3 0.18 0.03 -0.07 -0.04 2.70 2.81 1l3jA1 VAL 310 H 0.08 0.71 0.43 -0.55 8.24 8.91 1l3jA1 VAL 310 HA -0.22 0.32 1.03 -0.75 4.13 4.51 1l3jA1 VAL 310 HB -0.03 -0.07 0.15 -0.04 2.12 2.14 1l3jA1 VAL 310 HG13 -0.59 0.03 -0.06 -0.04 0.97 0.31 1l3jA1 VAL 310 HG23 0.03 -0.04 -0.06 -0.04 0.95 0.83 1l3jA1 GLY 311 H -0.55 0.54 0.29 -0.55 8.43 8.17 1l3jA1 GLY 311 HA2 -0.02 0.44 1.02 -0.51 4.01 4.94 1l3jA1 GLY 311 HA3 -0.42 -0.03 0.27 -0.51 4.01 3.32 1l3jA1 TYR 312 H -0.10 0.41 0.24 -0.55 8.29 8.29 1l3jA1 TYR 312 HA -0.20 0.23 0.81 -0.75 4.56 4.66 1l3jA1 TYR 312 HB2 -0.16 -0.01 -0.37 -0.04 3.06 2.48 1l3jA1 TYR 312 HB3 -0.12 -0.02 -0.06 -0.04 2.98 2.74 1l3jA1 TYR 312 HD2 0.03 0.03 -0.12 -0.04 7.15 7.05 1l3jA1 TYR 312 HE2 0.03 -0.05 -0.10 -0.04 6.85 6.69 1l3jA1 VAL 313 H -0.60 0.68 0.22 -0.55 8.24 8.00 1l3jA1 VAL 313 HA -0.09 0.22 0.87 -0.75 4.13 4.38 1l3jA1 VAL 313 HB -0.29 -0.12 0.15 -0.04 2.12 1.81 1l3jA1 VAL 313 HG13 -0.43 0.04 -0.12 -0.04 0.97 0.43 1l3jA1 VAL 313 HG23 -0.39 -0.00 -0.27 -0.04 0.95 0.25 1l3jA1 PRO 314 HA 0.41 -0.07 0.48 -0.51 4.44 4.75 1l3jA1 PRO 314 HB2 0.13 0.08 0.01 -0.04 2.28 2.46 1l3jA1 PRO 314 HB3 0.25 0.02 0.10 -0.04 2.02 2.35 1l3jA1 PRO 314 HG2 0.12 0.05 0.03 -0.04 2.03 2.19 1l3jA1 PRO 314 HG3 0.28 0.02 0.01 -0.04 2.03 2.30 1l3jA1 PRO 314 HD2 0.07 0.13 0.12 -0.04 3.68 3.96 1l3jA1 PRO 314 HD3 0.14 0.19 -0.08 -0.04 3.65 3.87 1l3jA1 PHE 315 H 0.79 0.02 0.15 -0.55 8.34 8.75 1l3jA1 PHE 315 HA 0.00 0.11 0.14 -0.75 4.62 4.12 1l3jA1 PHE 315 HB2 -0.72 -0.12 0.02 -0.04 3.15 2.29 1l3jA1 PHE 315 HB3 -0.11 -0.00 0.08 -0.04 3.06 2.98 1l3jA1 PHE 315 HD2 -0.03 -0.02 -0.14 -0.04 7.28 7.05 1l3jA1 PHE 315 HE2 0.01 -0.09 -0.46 -0.04 7.38 6.79 1l3jA1 PHE 315 HZ 0.00 0.05 -0.12 -0.04 7.32 7.22 1l3jA1 ALA 316 H 0.23 0.21 0.18 -0.55 8.40 8.48 1l3jA1 ALA 316 HA 0.09 0.02 0.33 -0.75 4.34 4.02 1l3jA1 ALA 316 HB3 -0.71 0.04 -0.03 -0.04 1.41 0.67 1l3jA1 MET 317 H 0.03 0.47 -0.37 -0.55 8.47 8.05 1l3jA1 MET 317 HA -0.07 0.07 0.58 -0.75 4.52 4.35 1l3jA1 MET 317 HB2 0.04 -0.00 0.01 -0.04 2.15 2.15 1l3jA1 MET 317 HB3 0.04 0.02 -0.05 -0.04 2.03 2.00 1l3jA1 MET 317 HG2 -0.10 0.00 0.01 -0.04 2.63 2.50 1l3jA1 MET 317 HG3 -0.00 0.07 -0.16 -0.04 2.56 2.43 1l3jA1 MET 317 HE3 0.05 0.00 -0.40 -0.04 2.10 1.72 1l3jA1 GLY 318 H 0.18 0.24 0.34 -0.55 8.43 8.64 1l3jA1 GLY 318 HA2 0.30 0.17 0.61 -0.51 4.01 4.59 1l3jA1 GLY 318 HA3 0.29 -0.07 0.40 -0.51 4.01 4.12 1l3jA1 HIS 319 H -0.03 0.59 0.49 -0.55 8.41 8.92 1l3jA1 HIS 319 HA 0.11 0.23 0.65 -0.75 4.63 4.87 1l3jA1 HIS 319 HB2 -0.04 -0.04 0.12 -0.04 3.26 3.27 1l3jA1 HIS 319 HB3 0.04 0.09 -0.09 -0.04 3.20 3.20 1l3jA1 HIS 319 HD2 0.08 -0.02 -0.26 -0.04 6.97 6.72 1l3jA1 HIS 319 HE1 0.00 -0.17 -0.10 -0.04 7.75 7.44 1l3jA1 TYR 320 H -0.12 0.36 0.32 -0.55 8.29 8.31 1l3jA1 TYR 320 HA 0.16 0.31 0.46 -0.75 4.56 4.73 1l3jA1 TYR 320 HB2 0.13 0.17 0.01 -0.04 3.06 3.32 1l3jA1 TYR 320 HB3 0.10 -0.07 -0.18 -0.04 2.98 2.80 1l3jA1 TYR 320 HD2 0.11 0.02 -0.20 -0.04 7.15 7.03 1l3jA1 TYR 320 HE2 0.08 0.05 -0.06 -0.04 6.85 6.88 1l3jA1 VAL 321 H 0.33 0.50 0.15 -0.55 8.24 8.67 1l3jA1 VAL 321 HA -0.00 0.24 0.91 -0.75 4.13 4.53 1l3jA1 VAL 321 HB 0.22 -0.09 0.10 -0.04 2.12 2.31 1l3jA1 VAL 321 HG13 -0.32 0.01 -0.22 -0.04 0.97 0.40 1l3jA1 VAL 321 HG23 0.01 0.01 -0.31 -0.04 0.95 0.62 1l3jA1 GLU 322 H 0.22 0.62 0.27 -0.55 8.60 9.17 1l3jA1 GLU 322 HA 0.21 0.12 1.03 -0.75 4.29 4.90 1l3jA1 GLU 322 HB2 0.28 -0.04 -0.01 -0.04 2.09 2.28 1l3jA1 GLU 322 HB3 0.33 0.02 0.12 -0.04 1.99 2.43 1l3jA1 GLU 322 HG2 0.12 -0.02 -0.52 -0.04 2.34 1.88 1l3jA1 GLU 322 HG3 0.11 0.12 -0.07 -0.04 2.34 2.46 1l3jA1 ASN 323 H 0.13 0.54 0.35 -0.55 8.53 9.01 1l3jA1 ASN 323 HA 0.11 0.15 0.74 -0.75 4.76 5.01 1l3jA1 ASN 323 HB2 0.13 0.00 0.10 -0.04 2.88 3.07 1l3jA1 ASN 323 HB3 0.09 -0.03 0.29 -0.04 2.79 3.09 1l3jA1 ASN 323 HD21 0.08 0.36 -0.06 -0.04 7.03 7.37 1l3jA1 ASN 323 HD22 0.09 0.22 -0.40 -0.04 7.74 7.62 1l3jA1 ILE 324 H 0.06 0.42 0.22 -0.55 8.25 8.41 1l3jA1 ILE 324 HA 0.05 0.23 0.94 -0.75 4.18 4.64 1l3jA1 ILE 324 HB 0.03 -0.01 0.13 -0.04 1.89 2.00 1l3jA1 ILE 324 HG12 0.04 -0.01 -0.28 -0.04 1.49 1.20 1l3jA1 ILE 324 HG13 0.02 -0.03 -0.26 -0.04 1.21 0.90 1l3jA1 ILE 324 HG23 0.07 0.03 -0.20 -0.04 0.93 0.78 1l3jA1 ILE 324 HD13 0.00 0.01 -0.11 -0.04 0.88 0.74 1l3jA1 GLY 325 H 0.05 0.14 -0.09 -0.55 8.43 7.98 1l3jA1 GLY 325 HA2 0.03 0.23 0.92 -0.51 4.01 4.68 1l3jA1 GLY 325 HA3 0.04 -0.07 0.36 -0.51 4.01 3.83 1l3jA1 ASP 326 H 0.03 0.10 0.18 -0.55 8.40 8.16 1l3jA1 ASP 326 HA 0.03 0.20 0.75 -0.75 4.63 4.86 1l3jA1 ASP 326 HB2 0.03 -0.03 0.08 -0.04 2.71 2.74 1l3jA1 ASP 326 HB3 0.02 0.02 0.13 -0.04 2.70 2.83 1l3jA1 GLU 327 H 0.04 -0.05 -0.02 -0.55 8.60 8.03 1l3jA1 GLU 327 HA 0.04 0.23 0.87 -0.75 4.29 4.67 1l3jA1 GLU 327 HB2 0.05 -0.07 0.06 -0.04 2.09 2.08 1l3jA1 GLU 327 HB3 0.05 0.08 0.13 -0.04 1.99 2.21 1l3jA1 GLU 327 HG2 0.03 -0.14 -0.06 -0.04 2.34 2.14 1l3jA1 GLU 327 HG3 0.04 -0.01 0.02 -0.04 2.34 2.35 1l3jA1 PRO 328 HA 0.07 0.20 0.47 -0.51 4.44 4.66 1l3jA1 PRO 328 HB2 0.07 -0.04 -0.07 -0.04 2.28 2.20 1l3jA1 PRO 328 HB3 0.06 0.04 -0.04 -0.04 2.02 2.04 1l3jA1 PRO 328 HG2 0.05 0.02 0.04 -0.04 2.03 2.10 1l3jA1 PRO 328 HG3 0.05 0.07 0.05 -0.04 2.03 2.16 1l3jA1 PRO 328 HD2 0.05 0.05 0.18 -0.04 3.68 3.92 1l3jA1 PRO 328 HD3 0.04 0.15 0.23 -0.04 3.65 4.03 1l3jA1 LEU 329 H 0.11 0.81 0.32 -0.55 8.37 9.06 1l3jA1 LEU 329 HA 0.15 0.17 0.87 -0.75 4.35 4.78 1l3jA1 LEU 329 HB2 0.15 -0.01 0.07 -0.04 1.64 1.82 1l3jA1 LEU 329 HB3 0.19 0.03 0.20 -0.04 1.64 2.02 1l3jA1 LEU 329 HG 0.49 -0.04 -0.38 -0.04 1.64 1.66 1l3jA1 LEU 329 HD13 0.29 0.04 -0.25 -0.04 0.93 0.97 1l3jA1 LEU 329 HD23 0.21 0.00 -0.25 -0.04 0.89 0.82 1l3jA1 VAL 330 H 0.16 0.64 0.20 -0.55 8.24 8.70 1l3jA1 VAL 330 HA 0.03 0.41 1.17 -0.75 4.13 4.99 1l3jA1 VAL 330 HB 0.08 -0.12 0.11 -0.04 2.12 2.16 1l3jA1 VAL 330 HG13 0.02 0.01 -0.12 -0.04 0.97 0.83 1l3jA1 VAL 330 HG23 0.07 0.00 -0.29 -0.04 0.95 0.69 1l3jA1 PHE 331 H -0.32 0.63 0.35 -0.55 8.34 8.45 1l3jA1 PHE 331 HA -0.20 0.07 0.95 -0.75 4.62 4.69 1l3jA1 PHE 331 HB2 -0.81 0.09 -0.01 -0.04 3.15 2.38 1l3jA1 PHE 331 HB3 -0.47 0.00 -0.23 -0.04 3.06 2.32 1l3jA1 PHE 331 HD2 -0.16 0.05 -0.41 -0.04 7.28 6.72 1l3jA1 PHE 331 HE2 0.04 -0.00 -0.24 -0.04 7.38 7.14 1l3jA1 PHE 331 HZ 0.09 -0.02 -0.15 -0.04 7.32 7.19 1l3jA1 LEU 332 H -0.01 0.66 0.41 -0.55 8.37 8.88 1l3jA1 LEU 332 HA -0.11 0.29 1.13 -0.75 4.35 4.90 1l3jA1 LEU 332 HB2 0.17 -0.04 0.15 -0.04 1.64 1.88 1l3jA1 LEU 332 HB3 0.04 0.02 -0.07 -0.04 1.64 1.58 1l3jA1 LEU 332 HG -0.11 -0.03 -0.14 -0.04 1.64 1.31 1l3jA1 LEU 332 HD13 0.19 -0.00 -0.10 -0.04 0.93 0.98 1l3jA1 LEU 332 HD23 -0.20 0.01 -0.09 -0.04 0.89 0.57 1l3jA1 GLU 333 H -0.04 0.60 0.35 -0.55 8.60 8.97 1l3jA1 GLU 333 HA -0.09 0.21 0.82 -0.75 4.29 4.47 1l3jA1 GLU 333 HB2 0.22 -0.08 0.11 -0.04 2.09 2.30 1l3jA1 GLU 333 HB3 0.12 0.01 -0.06 -0.04 1.99 2.01 1l3jA1 GLU 333 HG2 0.39 0.04 -0.22 -0.04 2.34 2.51 1l3jA1 GLU 333 HG3 0.07 0.00 -0.26 -0.04 2.34 2.12 1l3jA1 ILE 334 H -0.29 0.84 0.33 -0.55 8.25 8.57 1l3jA1 ILE 334 HA -0.34 0.28 1.11 -0.75 4.18 4.47 1l3jA1 ILE 334 HB 0.02 -0.04 0.01 -0.04 1.89 1.84 1l3jA1 ILE 334 HG12 0.04 -0.02 -0.39 -0.04 1.49 1.08 1l3jA1 ILE 334 HG13 -0.15 -0.01 -0.22 -0.04 1.21 0.79 1l3jA1 ILE 334 HG23 -0.50 -0.00 -0.18 -0.04 0.93 0.20 1l3jA1 ILE 334 HD13 -0.93 0.03 -0.18 -0.04 0.88 -0.24 1l3jA1 PHE 335 H -0.09 0.68 0.35 -0.55 8.34 8.72 1l3jA1 PHE 335 HA -0.09 0.26 0.96 -0.75 4.62 4.99 1l3jA1 PHE 335 HB2 -0.15 -0.07 -0.00 -0.04 3.15 2.88 1l3jA1 PHE 335 HB3 -0.17 0.01 -0.10 -0.04 3.06 2.75 1l3jA1 PHE 335 HD2 -0.12 0.15 -0.29 -0.04 7.28 6.97 1l3jA1 PHE 335 HE2 -0.34 0.01 -0.24 -0.04 7.38 6.78 1l3jA1 PHE 335 HZ -0.32 -0.00 -0.19 -0.04 7.32 6.77 1l3jA1 LYS 336 H 0.03 0.17 0.07 -0.55 8.42 8.14 1l3jA1 LYS 336 HA -0.03 0.43 0.85 -0.75 4.32 4.82 1l3jA1 LYS 336 HB2 -0.00 -0.05 0.08 -0.04 1.87 1.86 1l3jA1 LYS 336 HB3 0.03 -0.09 0.25 -0.04 1.79 1.94 1l3jA1 LYS 336 HG2 0.01 -0.04 0.04 -0.04 1.46 1.42 1l3jA1 LYS 336 HG3 0.01 0.13 0.15 -0.04 1.46 1.71 1l3jA1 LYS 336 HD2 0.02 0.11 0.07 -0.04 1.69 1.85 1l3jA1 LYS 336 HD3 0.04 -0.10 0.09 -0.04 1.68 1.66 1l3jA1 LYS 336 HE2 0.03 -0.06 0.08 -0.04 2.99 3.00 1l3jA1 LYS 336 HE3 0.04 -0.04 0.14 -0.04 2.99 3.10 1l3jA1 ASP 337 H -0.04 0.46 -0.11 -0.55 8.40 8.16 1l3jA1 ASP 337 HA -0.06 0.11 0.44 -0.75 4.63 4.37 1l3jA1 ASP 337 HB2 -0.14 0.04 -0.45 -0.04 2.71 2.12 1l3jA1 ASP 337 HB3 -0.25 0.06 -0.15 -0.04 2.70 2.31 1l3jA1 ASP 338 H -0.01 0.13 0.11 -0.55 8.40 8.07 1l3jA1 ASP 338 HA -0.06 0.29 0.67 -0.75 4.63 4.77 1l3jA1 ASP 338 HB2 -0.03 -0.04 0.20 -0.04 2.71 2.81 1l3jA1 ASP 338 HB3 -0.02 0.14 0.16 -0.04 2.70 2.94 1l3jA1 HIS 339 H -0.20 0.20 -0.37 -0.55 8.41 7.50 1l3jA1 HIS 339 HA -0.04 -0.03 0.49 -0.75 4.63 4.30 1l3jA1 HIS 339 HB2 -0.05 0.04 0.03 -0.04 3.26 3.24 1l3jA1 HIS 339 HB3 -0.06 0.12 -0.27 -0.04 3.20 2.95 1l3jA1 HIS 339 HD2 -0.10 0.21 -0.49 -0.04 6.97 6.54 1l3jA1 HIS 339 HE1 -0.07 0.04 -0.09 -0.04 7.75 7.58 1l3jA1 TYR 340 H 0.12 0.13 0.08 -0.55 8.29 8.07 1l3jA1 TYR 340 HA -0.43 0.15 0.64 -0.75 4.56 4.17 1l3jA1 TYR 340 HB2 -0.12 -0.00 -0.10 -0.04 3.06 2.80 1l3jA1 TYR 340 HB3 -0.08 -0.02 0.00 -0.04 2.98 2.84 1l3jA1 TYR 340 HD2 -0.19 -0.00 -0.29 -0.04 7.15 6.63 1l3jA1 TYR 340 HE2 0.05 0.00 -0.22 -0.04 6.85 6.64 1l3jA1 ALA 341 H -1.07 0.29 0.09 -0.55 8.40 7.16 1l3jA1 ALA 341 HA -0.21 0.12 0.58 -0.75 4.34 4.08 1l3jA1 ALA 341 HB3 -0.05 0.02 -0.15 -0.04 1.41 1.19 1l3jA1 ASP 342 H -0.21 0.31 0.17 -0.55 8.40 8.12 1l3jA1 ASP 342 HA -0.31 0.22 0.78 -0.75 4.63 4.57 1l3jA1 ASP 342 HB2 -0.23 0.08 -0.00 -0.04 2.71 2.52 1l3jA1 ASP 342 HB3 -0.18 -0.00 -0.32 -0.04 2.70 2.16 1l3jA1 VAL 343 H -0.69 0.71 0.32 -0.55 8.24 8.03 1l3jA1 VAL 343 HA -0.45 0.16 0.92 -0.75 4.13 4.00 1l3jA1 VAL 343 HB -2.62 -0.02 0.05 -0.04 2.12 -0.50 1l3jA1 VAL 343 HG13 -0.90 0.01 -0.17 -0.04 0.97 -0.14 1l3jA1 VAL 343 HG23 -0.57 0.01 -0.16 -0.04 0.95 0.19 1l3jA1 SER 344 H -0.22 0.18 0.07 -0.55 8.46 7.95 1l3jA1 SER 344 HA -0.04 0.26 0.77 -0.75 4.49 4.72 1l3jA1 SER 344 HB2 -0.06 0.09 -0.01 -0.04 3.95 3.93 1l3jA1 SER 344 HB3 -0.06 0.02 0.11 -0.04 3.93 3.96 1l3jA1 LEU 345 H 0.15 0.63 0.26 -0.55 8.37 8.85 1l3jA1 LEU 345 HA 0.56 0.08 0.36 -0.75 4.35 4.59 1l3jA1 LEU 345 HB2 0.35 0.05 0.01 -0.04 1.64 2.01 1l3jA1 LEU 345 HB3 0.20 0.00 0.14 -0.04 1.64 1.94 1l3jA1 LEU 345 HG 0.16 -0.01 -0.26 -0.04 1.64 1.49 1l3jA1 LEU 345 HD13 0.34 -0.00 -0.01 -0.04 0.93 1.21 1l3jA1 LEU 345 HD23 0.14 0.00 -0.04 -0.04 0.89 0.96 1l3jA1 ASN 346 H 0.11 0.13 -0.06 -0.55 8.53 8.17 1l3jA1 ASN 346 HA 0.05 0.09 0.36 -0.75 4.76 4.51 1l3jA1 ASN 346 HB2 0.06 0.00 0.13 -0.04 2.88 3.04 1l3jA1 ASN 346 HB3 0.05 -0.02 0.10 -0.04 2.79 2.87 1l3jA1 ASN 346 HD21 -0.01 0.13 0.03 -0.04 7.03 7.13 1l3jA1 ASN 346 HD22 0.03 -0.02 0.04 -0.04 7.74 7.75 1l3jA1 GLN 347 H 0.05 -0.01 -0.22 -0.55 8.47 7.74 1l3jA1 GLN 347 HA 0.03 0.34 0.35 -0.75 4.36 4.32 1l3jA1 GLN 347 HB2 -0.02 -0.05 -0.09 -0.04 2.15 1.95 1l3jA1 GLN 347 HB3 0.01 -0.05 0.02 -0.04 2.02 1.95 1l3jA1 GLN 347 HG2 0.02 0.00 -0.20 -0.04 2.40 2.18 1l3jA1 GLN 347 HG3 -0.01 0.15 -0.08 -0.04 2.39 2.41 1l3jA1 GLN 347 HE21 -0.06 -0.10 0.04 -0.04 6.97 6.81 1l3jA1 GLN 347 HE22 -0.06 0.56 0.05 -0.04 7.69 8.20 1l3jA1 TRP 348 H 0.25 0.48 -0.31 -0.55 7.97 7.84 1l3jA1 TRP 348 HA -0.00 0.02 0.35 -0.75 4.62 4.24 1l3jA1 TRP 348 HB2 -0.02 -0.03 0.03 -0.04 3.23 3.17 1l3jA1 TRP 348 HB3 0.06 0.12 0.16 -0.04 3.23 3.53 1l3jA1 TRP 348 HD1 0.06 0.00 -0.05 -0.04 7.22 7.19 1l3jA1 TRP 348 HE1 0.11 -0.01 -0.09 -0.04 10.20 10.16 1l3jA1 TRP 348 HE3 0.34 -0.03 -0.05 -0.04 7.59 7.82 1l3jA1 TRP 348 HZ2 0.08 -0.01 -0.06 -0.04 7.44 7.41 1l3jA1 TRP 348 HZ3 0.17 -0.02 -0.06 -0.04 7.13 7.18 1l3jA1 TRP 348 HH2 0.02 -0.00 -0.05 -0.04 7.19 7.11 1l3jA1 LEU 349 H 0.04 0.52 -0.07 -0.55 8.37 8.31 1l3jA1 LEU 349 HA -0.34 0.01 0.37 -0.75 4.35 3.63 1l3jA1 LEU 349 HB2 -0.06 0.07 0.07 -0.04 1.64 1.68 1l3jA1 LEU 349 HB3 -0.12 -0.07 0.01 -0.04 1.64 1.42 1l3jA1 LEU 349 HG -0.19 0.23 0.09 -0.04 1.64 1.73 1l3jA1 LEU 349 HD13 -0.02 -0.03 -0.06 -0.04 0.93 0.78 1l3jA1 LEU 349 HD23 -0.89 -0.02 -0.06 -0.04 0.89 -0.12 1l3jA1 ALA 350 H 0.01 0.48 -0.31 -0.55 8.40 8.04 1l3jA1 ALA 350 HA -0.03 0.02 0.33 -0.75 4.34 3.91 1l3jA1 ALA 350 HB3 -0.00 -0.03 -0.26 -0.04 1.41 1.07 1l3jA1 MET 351 H 0.06 0.41 -0.48 -0.55 8.47 7.92 1l3jA1 MET 351 HA 0.03 0.11 0.77 -0.75 4.52 4.68 1l3jA1 MET 351 HB2 0.12 0.10 0.12 -0.04 2.15 2.45 1l3jA1 MET 351 HB3 0.06 -0.11 0.19 -0.04 2.03 2.14 1l3jA1 MET 351 HG2 0.04 0.09 -0.06 -0.04 2.63 2.66 1l3jA1 MET 351 HG3 0.04 -0.07 0.01 -0.04 2.56 2.50 1l3jA1 MET 351 HE3 0.01 0.02 -0.08 -0.04 2.10 2.01 1l3jA1 LEU 352 H 0.02 0.42 -0.46 -0.55 8.37 7.80 1l3jA1 LEU 352 HA 0.05 0.14 0.86 -0.75 4.35 4.65 1l3jA1 LEU 352 HB2 -0.00 0.08 0.01 -0.04 1.64 1.69 1l3jA1 LEU 352 HB3 0.15 -0.07 0.05 -0.04 1.64 1.73 1l3jA1 LEU 352 HG 0.07 0.23 -0.20 -0.04 1.64 1.70 1l3jA1 LEU 352 HD13 -0.16 -0.04 -0.10 -0.04 0.93 0.59 1l3jA1 LEU 352 HD23 0.19 0.01 -0.03 -0.04 0.89 1.01 1l3jA1 PRO 353 HA 0.03 0.06 0.46 -0.51 4.44 4.49 1l3jA1 PRO 353 HB2 0.08 -0.14 0.10 -0.04 2.28 2.28 1l3jA1 PRO 353 HB3 0.02 0.02 0.11 -0.04 2.02 2.13 1l3jA1 PRO 353 HG2 -0.11 0.05 0.09 -0.04 2.03 2.01 1l3jA1 PRO 353 HG3 -0.02 0.09 0.08 -0.04 2.03 2.13 1l3jA1 PRO 353 HD2 0.00 0.07 0.19 -0.04 3.68 3.90 1l3jA1 PRO 353 HD3 -0.01 0.23 0.22 -0.04 3.65 4.05 1l3jA1 GLU 354 H 0.04 0.17 0.21 -0.55 8.60 8.47 1l3jA1 GLU 354 HA 0.04 0.19 0.40 -0.75 4.29 4.16 1l3jA1 GLU 354 HB2 0.02 0.13 0.17 -0.04 2.09 2.37 1l3jA1 GLU 354 HB3 0.03 -0.08 0.14 -0.04 1.99 2.04 1l3jA1 GLU 354 HG2 0.03 -0.07 -0.15 -0.04 2.34 2.11 1l3jA1 GLU 354 HG3 0.02 0.03 0.03 -0.04 2.34 2.39 1l3jA1 THR 355 H 0.06 0.13 -0.08 -0.55 8.28 7.85 1l3jA1 THR 355 HA 0.05 0.08 0.41 -0.75 4.39 4.19 1l3jA1 THR 355 HB 0.06 0.05 0.03 -0.04 4.32 4.43 1l3jA1 THR 355 HG23 0.04 0.00 0.03 -0.04 1.22 1.25 1l3jA1 PHE 356 H 0.22 0.17 -0.45 -0.55 8.34 7.72 1l3jA1 PHE 356 HA 0.07 0.07 0.44 -0.75 4.62 4.45 1l3jA1 PHE 356 HB2 0.03 -0.08 0.07 -0.04 3.15 3.13 1l3jA1 PHE 356 HB3 0.01 0.22 0.06 -0.04 3.06 3.31 1l3jA1 PHE 356 HD2 0.02 0.01 -0.03 -0.04 7.28 7.23 1l3jA1 PHE 356 HE2 0.07 0.01 -0.03 -0.04 7.38 7.39 1l3jA1 PHE 356 HZ 0.18 0.01 -0.02 -0.04 7.32 7.44 1l3jA1 VAL 357 H 0.10 0.44 -0.13 -0.55 8.24 8.11 1l3jA1 VAL 357 HA -0.19 0.06 0.44 -0.75 4.13 3.68 1l3jA1 VAL 357 HB 0.02 0.10 0.11 -0.04 2.12 2.31 1l3jA1 VAL 357 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.78 1l3jA1 VAL 357 HG23 -0.08 0.07 -0.02 -0.04 0.95 0.88 1l3jA1 GLN 358 H 0.04 0.48 -0.15 -0.55 8.47 8.29 1l3jA1 GLN 358 HA 0.01 -0.01 0.41 -0.75 4.36 4.01 1l3jA1 GLN 358 HB2 0.03 0.00 0.16 -0.04 2.15 2.30 1l3jA1 GLN 358 HB3 0.01 0.03 0.04 -0.04 2.02 2.07 1l3jA1 GLN 358 HG2 0.05 0.10 -0.10 -0.04 2.40 2.40 1l3jA1 GLN 358 HG3 0.05 0.07 -0.04 -0.04 2.39 2.43 1l3jA1 GLN 358 HE21 0.02 -0.06 -0.04 -0.04 6.97 6.85 1l3jA1 GLN 358 HE22 0.02 0.11 -0.01 -0.04 7.69 7.77 1l3jA1 ALA 359 H 0.00 0.41 -0.36 -0.55 8.40 7.91 1l3jA1 ALA 359 HA -0.05 -0.00 0.39 -0.75 4.34 3.92 1l3jA1 ALA 359 HB3 -0.07 0.03 0.11 -0.04 1.41 1.44 1l3jA1 HIS 360 H 0.00 0.27 -0.39 -0.55 8.41 7.75 1l3jA1 HIS 360 HA -0.17 0.07 0.58 -0.75 4.63 4.35 1l3jA1 HIS 360 HB2 -0.25 0.10 0.20 -0.04 3.26 3.28 1l3jA1 HIS 360 HB3 -0.20 -0.04 -0.04 -0.04 3.20 2.87 1l3jA1 HIS 360 HD2 -0.16 -0.02 -0.01 -0.04 6.97 6.74 1l3jA1 HIS 360 HE1 -1.75 -0.06 -0.03 -0.04 7.75 5.86 1l3jA1 LEU 361 H -0.04 0.49 0.04 -0.55 8.37 8.31 1l3jA1 LEU 361 HA -0.10 0.16 0.60 -0.75 4.35 4.26 1l3jA1 LEU 361 HB2 -0.16 -0.06 0.02 -0.04 1.64 1.40 1l3jA1 LEU 361 HB3 -0.26 -0.03 0.06 -0.04 1.64 1.37 1l3jA1 LEU 361 HG -0.10 0.14 0.05 -0.04 1.64 1.69 1l3jA1 LEU 361 HD13 -0.18 -0.02 -0.07 -0.04 0.93 0.62 1l3jA1 LEU 361 HD23 -0.13 0.00 -0.13 -0.04 0.89 0.59 1l3jA1 ASP 362 H -0.07 0.42 -0.25 -0.55 8.40 7.96 1l3jA1 ASP 362 HA -0.05 0.04 0.29 -0.75 4.63 4.15 1l3jA1 ASP 362 HB2 -0.08 0.20 0.04 -0.04 2.71 2.84 1l3jA1 ASP 362 HB3 -0.06 -0.10 0.20 -0.04 2.70 2.70 1l3jA1 LEU 363 H -0.07 0.14 -0.14 -0.55 8.37 7.76 1l3jA1 LEU 363 HA -0.06 0.17 0.81 -0.75 4.35 4.52 1l3jA1 LEU 363 HB2 -0.14 -0.03 -0.06 -0.04 1.64 1.37 1l3jA1 LEU 363 HB3 -0.07 -0.13 0.07 -0.04 1.64 1.47 1l3jA1 LEU 363 HG -0.25 0.24 -0.29 -0.04 1.64 1.30 1l3jA1 LEU 363 HD13 -0.81 -0.02 -0.05 -0.04 0.93 0.00 1l3jA1 LEU 363 HD23 -0.14 0.04 -0.04 -0.04 0.89 0.71 1l3jA1 GLY 364 H 0.02 0.09 0.11 -0.55 8.43 8.10 1l3jA1 GLY 364 HA2 0.02 0.29 0.75 -0.51 4.01 4.57 1l3jA1 GLY 364 HA3 0.03 0.01 0.37 -0.51 4.01 3.90 1l3jA1 LYS 365 H 0.03 0.22 0.15 -0.55 8.42 8.26 1l3jA1 LYS 365 HA 0.03 0.09 0.38 -0.75 4.32 4.07 1l3jA1 LYS 365 HB2 0.02 0.03 0.13 -0.04 1.87 2.00 1l3jA1 LYS 365 HB3 0.02 0.02 0.05 -0.04 1.79 1.84 1l3jA1 LYS 365 HG2 0.01 0.03 -0.08 -0.04 1.46 1.38 1l3jA1 LYS 365 HG3 0.01 0.00 0.04 -0.04 1.46 1.48 1l3jA1 LYS 365 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1l3jA1 LYS 365 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1l3jA1 LYS 365 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.95 1l3jA1 LYS 365 HE3 0.00 0.01 -0.01 -0.04 2.99 2.96 1l3jA1 ASP 366 H 0.04 0.04 -0.28 -0.55 8.40 7.65 1l3jA1 ASP 366 HA 0.02 0.12 0.35 -0.75 4.63 4.36 1l3jA1 ASP 366 HB2 0.05 -0.06 0.01 -0.04 2.71 2.67 1l3jA1 ASP 366 HB3 0.04 0.08 -0.02 -0.04 2.70 2.77 1l3jA1 PHE 367 H 0.16 0.27 -0.37 -0.55 8.34 7.84 1l3jA1 PHE 367 HA -0.02 0.16 0.63 -0.75 4.62 4.64 1l3jA1 PHE 367 HB2 -0.02 -0.04 0.02 -0.04 3.15 3.06 1l3jA1 PHE 367 HB3 -0.03 0.08 0.05 -0.04 3.06 3.12 1l3jA1 PHE 367 HD2 -0.03 -0.00 -0.12 -0.04 7.28 7.08 1l3jA1 PHE 367 HE2 -0.05 0.01 -0.09 -0.04 7.38 7.22 1l3jA1 PHE 367 HZ -0.04 -0.01 -0.08 -0.04 7.32 7.15 1l3jA1 THR 368 H 0.12 0.29 0.01 -0.55 8.28 8.15 1l3jA1 THR 368 HA -0.17 0.06 0.33 -0.75 4.39 3.85 1l3jA1 THR 368 HB -0.01 0.04 0.06 -0.04 4.32 4.37 1l3jA1 THR 368 HG23 0.10 0.03 -0.01 -0.04 1.22 1.30 1l3jA1 ASP 369 H -0.05 0.33 -0.61 -0.55 8.40 7.52 1l3jA1 ASP 369 HA -0.05 0.04 0.41 -0.75 4.63 4.28 1l3jA1 ASP 369 HB2 -0.03 0.09 0.02 -0.04 2.71 2.75 1l3jA1 ASP 369 HB3 -0.03 -0.04 0.00 -0.04 2.70 2.59 1l3jA1 VAL 370 H -0.21 0.47 -0.30 -0.55 8.24 7.64 1l3jA1 VAL 370 HA -0.09 0.12 0.66 -0.75 4.13 4.07 1l3jA1 VAL 370 HB -0.12 -0.07 0.11 -0.04 2.12 2.00 1l3jA1 VAL 370 HG13 -0.08 0.02 0.04 -0.04 0.97 0.90 1l3jA1 VAL 370 HG23 -0.40 0.11 -0.05 -0.04 0.95 0.57 1l3jA1 LEU 371 H -0.20 0.26 -0.33 -0.55 8.37 7.56 1l3jA1 LEU 371 HA -0.13 -0.06 0.41 -0.75 4.35 3.82 1l3jA1 LEU 371 HB2 -0.10 0.14 0.05 -0.04 1.64 1.70 1l3jA1 LEU 371 HB3 -0.07 0.00 -0.04 -0.04 1.64 1.49 1l3jA1 LEU 371 HG -0.36 0.02 0.02 -0.04 1.64 1.27 1l3jA1 LEU 371 HD13 -0.07 -0.03 -0.22 -0.04 0.93 0.57 1l3jA1 LEU 371 HD23 -0.23 -0.01 -0.06 -0.04 0.89 0.55 1l3jA1 SER 372 H -0.01 0.09 0.11 -0.55 8.46 8.10 1l3jA1 SER 372 HA 0.01 0.19 0.94 -0.75 4.49 4.88 1l3jA1 SER 372 HB2 0.07 0.10 -0.02 -0.04 3.95 4.07 1l3jA1 SER 372 HB3 0.11 -0.04 0.11 -0.04 3.93 4.07 1l3jA1 LYS 373 H 0.00 0.18 0.12 -0.55 8.42 8.16 1l3jA1 LYS 373 HA -0.00 0.16 0.47 -0.75 4.32 4.18 1l3jA1 LYS 373 HB2 -0.01 -0.04 0.04 -0.04 1.87 1.82 1l3jA1 LYS 373 HB3 -0.01 0.00 0.06 -0.04 1.79 1.80 1l3jA1 LYS 373 HG2 0.00 0.13 -0.18 -0.04 1.46 1.38 1l3jA1 LYS 373 HG3 -0.00 -0.01 -0.01 -0.04 1.46 1.39 1l3jA1 LYS 373 HD2 -0.00 -0.05 0.00 -0.04 1.69 1.60 1l3jA1 LYS 373 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 1l3jA1 LYS 373 HE2 0.00 0.22 0.01 -0.04 2.99 3.18 1l3jA1 LYS 373 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 1l3jA1 GLU 374 H -0.03 0.02 -0.23 -0.55 8.60 7.81 1l3jA1 GLU 374 HA -0.12 0.14 0.71 -0.75 4.29 4.27 1l3jA1 GLU 374 HB2 -0.13 -0.03 -0.00 -0.04 2.09 1.89 1l3jA1 GLU 374 HB3 -0.22 0.08 -0.03 -0.04 1.99 1.77 1l3jA1 GLU 374 HG2 -0.00 0.03 -0.01 -0.04 2.34 2.32 1l3jA1 GLU 374 HG3 -0.04 0.05 -0.05 -0.04 2.34 2.25 1l3jA1 LYS 375 H -0.19 0.15 0.11 -0.55 8.42 7.94 1l3jA1 LYS 375 HA -0.17 0.05 0.56 -0.75 4.32 4.00 1l3jA1 LYS 375 HB2 -0.10 0.03 0.04 -0.04 1.87 1.80 1l3jA1 LYS 375 HB3 -0.11 0.02 0.10 -0.04 1.79 1.76 1l3jA1 LYS 375 HG2 -0.08 0.00 -0.34 -0.04 1.46 1.01 1l3jA1 LYS 375 HG3 -0.07 -0.07 -0.09 -0.04 1.46 1.18 1l3jA1 LYS 375 HD2 -0.05 0.03 -0.07 -0.04 1.69 1.55 1l3jA1 LYS 375 HD3 -0.07 -0.00 -0.15 -0.04 1.68 1.42 1l3jA1 LYS 375 HE2 -0.10 -0.17 -0.05 -0.04 2.99 2.63 1l3jA1 LYS 375 HE3 -0.08 0.04 -0.01 -0.04 2.99 2.89 1l3jA1 HIS 376 H -0.06 0.17 0.03 -0.55 8.41 8.01 1l3jA1 HIS 376 HA -0.02 0.22 0.76 -0.75 4.63 4.83 1l3jA1 HIS 376 HB2 -0.01 -0.03 0.13 -0.04 3.26 3.31 1l3jA1 HIS 376 HB3 -0.01 -0.03 0.03 -0.04 3.20 3.14 1l3jA1 HIS 376 HD2 -0.01 -0.01 -0.02 -0.04 6.97 6.88 1l3jA1 HIS 376 HE1 -0.02 0.01 -0.08 -0.04 7.75 7.62 1l3jA1 PRO 377 HA -0.03 0.03 0.33 -0.51 4.44 4.26 1l3jA1 PRO 377 HB2 -0.03 0.04 -0.08 -0.04 2.28 2.17 1l3jA1 PRO 377 HB3 -0.05 0.03 -0.05 -0.04 2.02 1.91 1l3jA1 PRO 377 HG2 -0.05 0.07 -0.05 -0.04 2.03 1.96 1l3jA1 PRO 377 HG3 -0.04 0.01 -0.09 -0.04 2.03 1.86 1l3jA1 PRO 377 HD2 0.01 0.12 0.02 -0.04 3.68 3.79 1l3jA1 PRO 377 HD3 -0.04 0.31 -0.24 -0.04 3.65 3.64 1l3jA1 VAL 378 H 0.04 0.14 -0.25 -0.55 8.24 7.61 1l3jA1 VAL 378 HA 0.07 0.33 1.04 -0.75 4.13 4.81 1l3jA1 VAL 378 HB 0.02 -0.12 -0.15 -0.04 2.12 1.84 1l3jA1 VAL 378 HG13 0.07 0.03 -0.40 -0.04 0.97 0.63 1l3jA1 VAL 378 HG23 0.02 0.02 -0.34 -0.04 0.95 0.61 1l3jA1 VAL 379 H 0.07 0.61 0.17 -0.55 8.24 8.53 1l3jA1 VAL 379 HA 0.01 0.13 0.83 -0.75 4.13 4.34 1l3jA1 VAL 379 HB 0.01 0.05 0.08 -0.04 2.12 2.22 1l3jA1 VAL 379 HG13 0.05 0.01 -0.11 -0.04 0.97 0.88 1l3jA1 VAL 379 HG23 0.05 0.03 0.06 -0.04 0.95 1.05