REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1izl_1_P DATA FIRST_RESID 25 DATA SEQUENCE TIPALFIAGW LFVSTGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 25 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 25 T C 0.000 174.700 174.700 -0.000 0.000 1.109 25 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 25 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 26 I N 1.256 121.826 120.570 -0.000 0.000 2.353 26 I HA 0.582 4.752 4.170 -0.000 0.000 0.248 26 I C 0.862 176.979 176.117 -0.000 0.000 1.119 26 I CA 1.925 63.225 61.300 -0.000 0.000 1.417 26 I CB -1.754 36.246 38.000 -0.000 0.000 1.078 26 I HN 0.377 8.587 8.210 -0.000 0.000 0.421 27 P HA 0.541 4.960 4.420 -0.000 0.000 0.255 27 P C 1.520 178.820 177.300 -0.000 0.000 1.248 27 P CA 1.535 64.635 63.100 -0.000 0.000 0.807 27 P CB -0.074 31.626 31.700 -0.000 0.000 1.150 28 A N -1.646 121.174 122.820 -0.000 0.000 2.197 28 A HA 0.473 4.793 4.320 -0.000 0.000 0.210 28 A C 2.171 179.755 177.584 -0.000 0.000 1.180 28 A CA 1.322 53.359 52.037 -0.000 0.000 0.846 28 A CB -0.485 18.515 19.000 -0.000 0.000 0.884 28 A HN 0.329 8.479 8.150 -0.000 0.000 0.487 29 L N -2.493 118.730 121.223 -0.000 0.000 2.408 29 L HA 0.447 4.787 4.340 -0.000 0.000 0.215 29 L C 2.679 179.549 176.870 -0.000 0.000 1.081 29 L CA 1.703 56.543 54.840 -0.000 0.000 0.840 29 L CB -2.151 39.908 42.059 -0.000 0.000 1.002 29 L HN 0.622 8.852 8.230 -0.000 0.000 0.468 30 F N 0.047 119.997 119.950 -0.000 0.000 2.128 30 F HA 0.168 4.695 4.527 -0.000 0.000 0.295 30 F C 2.687 178.487 175.800 -0.000 0.000 1.100 30 F CA 2.293 60.293 58.000 -0.000 0.000 1.260 30 F CB -0.868 38.132 39.000 -0.000 0.000 1.009 30 F HN 0.456 8.756 8.300 -0.000 0.000 0.476 31 I N 0.552 121.122 120.570 -0.000 0.000 3.083 31 I HA 0.452 4.622 4.170 -0.000 0.000 0.273 31 I C 2.268 178.385 176.117 -0.000 0.000 1.297 31 I CA 1.556 62.856 61.300 -0.000 0.000 1.452 31 I CB -1.883 36.117 38.000 -0.000 0.000 1.078 31 I HN 0.645 8.855 8.210 -0.000 0.000 0.484 32 A N -0.026 122.794 122.820 -0.000 0.000 2.251 32 A HA 0.505 4.825 4.320 -0.000 0.000 0.209 32 A C 2.022 179.606 177.584 -0.000 0.000 1.187 32 A CA 0.869 52.906 52.037 -0.000 0.000 0.823 32 A CB -0.478 18.522 19.000 -0.000 0.000 0.846 32 A HN 1.180 9.330 8.150 -0.000 0.000 0.486 33 G N -4.166 104.634 108.800 -0.000 0.000 3.979 33 G HA2 0.347 4.307 3.960 -0.000 0.000 0.287 33 G HA3 0.347 4.307 3.960 -0.000 0.000 0.287 33 G C 0.466 175.366 174.900 -0.000 0.000 1.011 33 G CA 0.883 45.983 45.100 -0.000 0.000 0.818 33 G HN 0.669 8.959 8.290 -0.000 0.000 0.470 34 W N -0.783 120.517 121.300 -0.000 0.000 4.271 34 W HA 0.530 5.190 4.660 -0.000 0.000 0.208 34 W C 2.258 178.777 176.519 -0.000 0.000 0.940 34 W CA 0.884 58.229 57.345 -0.000 0.000 2.040 34 W CB -0.050 29.410 29.460 -0.000 0.000 0.875 34 W HN 0.375 8.555 8.180 -0.000 0.000 0.877 35 L N 0.293 121.516 121.223 -0.000 0.000 2.376 35 L HA 0.275 4.615 4.340 -0.000 0.000 0.219 35 L C 2.373 179.243 176.870 -0.000 0.000 1.133 35 L CA 3.180 58.020 54.840 -0.000 0.000 0.816 35 L CB -2.509 39.550 42.059 -0.000 0.000 0.933 35 L HN 0.981 9.211 8.230 -0.000 0.000 0.449 36 F N -0.838 119.112 119.950 -0.000 0.000 2.317 36 F HA 0.498 5.025 4.527 -0.000 0.000 0.293 36 F C 2.193 177.993 175.800 -0.000 0.000 1.085 36 F CA 1.146 59.146 58.000 -0.000 0.000 1.390 36 F CB -0.330 38.670 39.000 -0.000 0.000 1.077 36 F HN 0.392 8.692 8.300 -0.000 0.000 0.517 37 V N -0.251 119.663 119.914 -0.000 0.000 3.416 37 V HA 0.554 4.674 4.120 -0.000 0.000 0.334 37 V C 1.332 177.426 176.094 -0.000 0.000 1.271 37 V CA 1.728 64.028 62.300 -0.000 0.000 1.274 37 V CB -0.930 30.893 31.823 -0.000 0.000 1.153 37 V HN 0.810 9.000 8.190 -0.000 0.000 0.433 38 S N -1.095 114.605 115.700 -0.000 0.000 3.265 38 S HA 0.406 4.876 4.470 -0.000 0.000 0.259 38 S C 1.773 176.373 174.600 -0.000 0.000 1.089 38 S CA 1.266 59.466 58.200 -0.000 0.000 0.811 38 S CB 0.035 63.235 63.200 -0.000 0.000 0.858 38 S HN 0.806 9.116 8.310 -0.000 0.000 0.452 39 T N 0.262 114.816 114.554 -0.000 0.000 3.107 39 T HA 0.518 4.868 4.350 -0.000 0.000 0.249 39 T C 1.001 175.701 174.700 -0.000 0.000 1.096 39 T CA 0.962 63.062 62.100 -0.000 0.000 1.012 39 T CB -0.204 68.664 68.868 -0.000 0.000 0.977 39 T HN 1.270 9.510 8.240 -0.000 0.000 0.527 40 G N -0.137 108.663 108.800 -0.000 0.000 5.153 40 G HA2 0.572 4.532 3.960 -0.000 0.000 0.213 40 G HA3 0.572 4.532 3.960 -0.000 0.000 0.213 40 G C -0.119 174.781 174.900 -0.000 0.000 1.576 40 G CA 0.218 45.318 45.100 -0.000 0.000 0.640 40 G HN 0.692 8.982 8.290 -0.000 0.000 0.237 41 L N 0.000 121.223 121.223 -0.000 0.000 0.000 41 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 41 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 41 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 41 L HN 0.000 8.230 8.230 -0.000 0.000 0.000