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 1tjb_1_A DATA FIRST_RESID 99 DATA SEQUENCE YIDTNNDGWY EGDELLA 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 99 Y HA 0.000 nan 4.550 nan 0.000 0.201 99 Y C 0.000 175.575 175.900 -0.541 0.000 1.272 99 Y CA 0.000 57.677 58.100 -0.704 0.000 1.940 99 Y CB 0.000 37.628 38.460 -1.387 0.000 1.050 100 I N 1.695 122.220 120.570 -0.075 0.000 2.410 100 I HA 0.225 4.403 4.170 0.012 0.000 0.286 100 I C -0.868 175.402 176.117 0.254 0.000 1.009 100 I CA -0.590 60.775 61.300 0.108 0.000 1.111 100 I CB 1.525 39.562 38.000 0.063 0.000 1.262 100 I HN 0.537 nan 8.210 nan 0.000 0.443 101 D N 4.727 125.364 120.400 0.395 0.000 2.608 101 D HA 0.005 4.652 4.640 0.012 0.000 0.224 101 D C 1.569 177.963 176.300 0.157 0.000 1.123 101 D CA -0.025 54.155 54.000 0.301 0.000 1.030 101 D CB 0.549 41.451 40.800 0.170 0.000 1.093 101 D HN 0.669 nan 8.370 nan 0.000 0.497 102 T N -0.226 114.409 114.554 0.135 0.000 2.881 102 T HA -0.233 4.125 4.350 0.012 0.000 0.270 102 T C 1.333 176.075 174.700 0.070 0.000 1.068 102 T CA 0.972 63.125 62.100 0.087 0.000 1.131 102 T CB -0.190 68.723 68.868 0.074 0.000 0.871 102 T HN 0.344 nan 8.240 nan 0.000 0.479 103 N N 1.564 120.310 118.700 0.077 0.000 2.270 103 N HA -0.028 4.719 4.740 0.012 0.000 0.198 103 N C -0.113 175.429 175.510 0.054 0.000 1.117 103 N CA -0.042 53.044 53.050 0.060 0.000 0.845 103 N CB -0.885 37.640 38.487 0.062 0.000 0.980 103 N HN 0.368 nan 8.380 nan 0.000 0.486 104 N N 1.562 120.293 118.700 0.052 0.000 2.708 104 N HA -0.185 4.562 4.740 0.012 0.000 0.251 104 N C -0.564 174.957 175.510 0.019 0.000 1.017 104 N CA 1.332 54.398 53.050 0.027 0.000 0.742 104 N CB -0.951 37.547 38.487 0.019 0.000 0.943 104 N HN 0.688 nan 8.380 nan 0.000 0.539 105 D N -1.611 118.817 120.400 0.046 0.000 2.339 105 D HA 0.216 4.864 4.640 0.012 0.000 0.217 105 D C 1.406 177.731 176.300 0.041 0.000 1.050 105 D CA 0.709 54.760 54.000 0.084 0.000 0.856 105 D CB -0.123 40.770 40.800 0.156 0.000 0.922 105 D HN 0.430 nan 8.370 nan 0.000 0.518 106 G N -0.844 107.881 108.800 -0.125 0.000 2.157 106 G HA2 -0.223 3.745 3.960 0.012 0.000 0.239 106 G HA3 -0.223 3.745 3.960 0.012 0.000 0.239 106 G C -0.426 173.990 174.900 -0.807 0.000 0.982 106 G CA 0.050 44.885 45.100 -0.442 0.000 0.650 106 G HN 0.268 nan 8.290 nan 0.000 0.527 107 W N -1.138 120.031 121.300 -0.219 0.000 3.032 107 W HA 0.741 5.406 4.660 0.010 0.000 0.341 107 W C -0.360 176.006 176.519 -0.254 0.000 1.202 107 W CA -1.457 55.716 57.345 -0.287 0.000 1.132 107 W CB 1.022 30.393 29.460 -0.148 0.000 1.465 107 W HN 0.032 nan 8.180 nan 0.000 0.576 108 Y N 2.856 123.244 120.300 0.147 0.000 2.417 108 Y HA 0.352 4.910 4.550 0.012 0.000 0.336 108 Y C 0.541 176.404 175.900 -0.062 0.000 0.961 108 Y CA -0.794 57.280 58.100 -0.044 0.000 1.215 108 Y CB 0.969 39.241 38.460 -0.314 0.000 1.120 108 Y HN 0.252 nan 8.280 nan 0.000 0.499 109 E N 1.909 122.187 120.200 0.130 0.000 2.456 109 E HA 0.565 4.923 4.350 0.012 0.000 0.278 109 E C 0.473 177.101 176.600 0.046 0.000 1.034 109 E CA -0.308 56.122 56.400 0.050 0.000 0.846 109 E CB 0.832 30.548 29.700 0.027 0.000 1.460 109 E HN 0.633 nan 8.360 nan 0.000 0.463 110 G N 1.507 110.320 108.800 0.021 0.000 2.672 110 G HA2 -0.404 3.564 3.960 0.012 0.000 0.324 110 G HA3 -0.404 3.564 3.960 0.012 0.000 0.324 110 G C 0.566 175.487 174.900 0.036 0.000 1.286 110 G CA 0.933 46.047 45.100 0.023 0.000 1.004 110 G HN 0.624 nan 8.290 nan 0.000 0.548 111 D N 1.333 121.757 120.400 0.039 0.000 2.309 111 D HA 0.003 4.650 4.640 0.012 0.000 0.212 111 D C 2.282 178.618 176.300 0.059 0.000 0.968 111 D CA 1.303 55.329 54.000 0.043 0.000 0.882 111 D CB -0.202 40.620 40.800 0.037 0.000 0.918 111 D HN 0.743 nan 8.370 nan 0.000 0.503 112 E N -0.196 120.049 120.200 0.076 0.000 2.347 112 E HA 0.005 4.362 4.350 0.012 0.000 0.196 112 E C 1.622 178.296 176.600 0.123 0.000 1.008 112 E CA 0.320 56.782 56.400 0.104 0.000 0.852 112 E CB 0.215 29.999 29.700 0.141 0.000 0.783 112 E HN 0.311 nan 8.360 nan 0.000 0.505 113 L N 0.452 121.731 121.223 0.094 0.000 2.693 113 L HA 0.172 4.520 4.340 0.012 0.000 0.235 113 L C 0.325 177.249 176.870 0.091 0.000 1.127 113 L CA -0.423 54.487 54.840 0.116 0.000 0.914 113 L CB 0.391 42.485 42.059 0.059 0.000 1.193 113 L HN 0.098 nan 8.230 nan 0.000 0.502 114 L N 1.799 123.061 121.223 0.065 0.000 2.363 114 L HA 0.458 4.806 4.340 0.012 0.000 0.286 114 L C 0.405 177.299 176.870 0.040 0.000 1.106 114 L CA 0.060 54.928 54.840 0.046 0.000 0.859 114 L CB 0.183 42.263 42.059 0.035 0.000 1.223 114 L HN 0.030 nan 8.230 nan 0.000 0.446 115 A N 0.000 122.842 122.820 0.036 0.000 0.000 115 A HA 0.000 4.327 4.320 0.012 0.000 0.000 115 A CA 0.000 52.051 52.037 0.023 0.000 0.000 115 A CB 0.000 19.012 19.000 0.020 0.000 0.000 115 A HN 0.000 nan 8.150 nan 0.000 0.000