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_B 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 0.000 175.587 175.900 -0.522 0.000 1.272 99 Y CA 0.000 57.688 58.100 -0.687 0.000 1.940 99 Y CB 0.000 37.575 38.460 -1.476 0.000 1.050 100 I N 1.977 122.517 120.570 -0.049 0.000 2.410 100 I HA 0.142 4.318 4.170 0.011 0.000 0.286 100 I C -0.435 175.850 176.117 0.279 0.000 1.009 100 I CA -0.663 60.712 61.300 0.124 0.000 1.111 100 I CB 1.440 39.483 38.000 0.071 0.000 1.262 100 I HN 0.668 nan 8.210 nan 0.000 0.443 101 D N 4.803 125.445 120.400 0.404 0.000 2.671 101 D HA 0.052 4.698 4.640 0.011 0.000 0.228 101 D C 1.258 177.655 176.300 0.160 0.000 1.102 101 D CA 0.264 54.443 54.000 0.298 0.000 1.044 101 D CB 0.408 41.305 40.800 0.161 0.000 1.113 101 D HN 0.477 nan 8.370 nan 0.000 0.480 102 T N 0.743 115.382 114.554 0.142 0.000 2.699 102 T HA -0.229 4.128 4.350 0.011 0.000 0.268 102 T C 1.545 176.289 174.700 0.073 0.000 1.036 102 T CA 1.541 63.696 62.100 0.092 0.000 1.147 102 T CB -0.196 68.719 68.868 0.079 0.000 0.862 102 T HN 0.494 nan 8.240 nan 0.000 0.446 103 N N 1.519 120.266 118.700 0.078 0.000 2.461 103 N HA -0.082 4.665 4.740 0.011 0.000 0.188 103 N C -0.272 175.272 175.510 0.056 0.000 1.134 103 N CA 0.201 53.286 53.050 0.060 0.000 0.878 103 N CB -0.696 37.825 38.487 0.057 0.000 0.972 103 N HN 0.271 nan 8.380 nan 0.000 0.456 104 N N 1.247 119.982 118.700 0.059 0.000 2.725 104 N HA -0.167 4.579 4.740 0.011 0.000 0.251 104 N C -0.860 174.675 175.510 0.042 0.000 1.031 104 N CA 1.291 54.366 53.050 0.043 0.000 0.720 104 N CB -1.381 37.126 38.487 0.033 0.000 0.930 104 N HN 0.723 nan 8.380 nan 0.000 0.543 105 D N -2.185 118.252 120.400 0.062 0.000 2.469 105 D HA 0.296 4.942 4.640 0.011 0.000 0.215 105 D C 1.299 177.670 176.300 0.119 0.000 1.154 105 D CA 0.488 54.550 54.000 0.102 0.000 0.832 105 D CB -0.043 40.840 40.800 0.140 0.000 1.008 105 D HN 0.418 nan 8.370 nan 0.000 0.506 106 G N -0.517 108.260 108.800 -0.038 0.000 2.176 106 G HA2 -0.235 3.732 3.960 0.011 0.000 0.253 106 G HA3 -0.235 3.732 3.960 0.011 0.000 0.253 106 G C -0.431 174.116 174.900 -0.589 0.000 0.979 106 G CA 0.144 45.074 45.100 -0.284 0.000 0.641 106 G HN 0.246 nan 8.290 nan 0.000 0.530 107 W N -0.894 120.257 121.300 -0.248 0.000 2.975 107 W HA 0.752 5.419 4.660 0.012 0.000 0.342 107 W C -0.336 176.013 176.519 -0.284 0.000 1.168 107 W CA -1.442 55.720 57.345 -0.305 0.000 1.141 107 W CB 0.994 30.362 29.460 -0.154 0.000 1.445 107 W HN 0.045 nan 8.180 nan 0.000 0.560 108 Y N 2.875 123.261 120.300 0.144 0.000 2.342 108 Y HA 0.371 4.923 4.550 0.004 0.000 0.338 108 Y C 0.596 176.469 175.900 -0.043 0.000 0.965 108 Y CA -0.788 57.295 58.100 -0.028 0.000 1.159 108 Y CB 1.066 39.358 38.460 -0.280 0.000 1.157 108 Y HN 0.256 nan 8.280 nan 0.000 0.486 109 E N 2.004 122.284 120.200 0.134 0.000 2.445 109 E HA 0.533 4.890 4.350 0.011 0.000 0.279 109 E C 0.469 177.094 176.600 0.043 0.000 1.018 109 E CA -0.311 56.121 56.400 0.053 0.000 0.816 109 E CB 1.040 30.755 29.700 0.026 0.000 1.356 109 E HN 0.654 nan 8.360 nan 0.000 0.462 110 G N 1.952 110.763 108.800 0.017 0.000 2.698 110 G HA2 -0.423 3.544 3.960 0.011 0.000 0.337 110 G HA3 -0.423 3.544 3.960 0.011 0.000 0.337 110 G C 0.605 175.525 174.900 0.034 0.000 1.286 110 G CA 1.039 46.150 45.100 0.019 0.000 1.000 110 G HN 0.661 nan 8.290 nan 0.000 0.547 111 D N 1.369 121.790 120.400 0.035 0.000 2.354 111 D HA -0.018 4.628 4.640 0.011 0.000 0.216 111 D C 2.205 178.539 176.300 0.057 0.000 0.970 111 D CA 1.325 55.349 54.000 0.041 0.000 0.905 111 D CB -0.214 40.606 40.800 0.035 0.000 0.903 111 D HN 0.753 nan 8.370 nan 0.000 0.508 112 E N -0.185 120.059 120.200 0.074 0.000 2.427 112 E HA 0.030 4.387 4.350 0.011 0.000 0.196 112 E C 1.486 178.158 176.600 0.118 0.000 1.028 112 E CA 0.170 56.632 56.400 0.104 0.000 0.864 112 E CB 0.221 30.008 29.700 0.146 0.000 0.813 112 E HN 0.309 nan 8.360 nan 0.000 0.514 113 L N 0.829 122.107 121.223 0.092 0.000 2.667 113 L HA 0.223 4.570 4.340 0.011 0.000 0.232 113 L C 0.325 177.254 176.870 0.097 0.000 1.138 113 L CA -0.226 54.685 54.840 0.119 0.000 0.921 113 L CB 0.205 42.304 42.059 0.067 0.000 1.180 113 L HN 0.046 nan 8.230 nan 0.000 0.487 114 L N 1.044 122.309 121.223 0.070 0.000 2.367 114 L HA 0.457 4.803 4.340 0.011 0.000 0.275 114 L C 0.367 177.262 176.870 0.041 0.000 1.129 114 L CA -0.066 54.803 54.840 0.048 0.000 0.839 114 L CB 1.091 43.172 42.059 0.036 0.000 1.133 114 L HN 0.135 nan 8.230 nan 0.000 0.453 115 A N 0.000 122.838 122.820 0.030 0.000 0.000 115 A HA 0.000 4.326 4.320 0.011 0.000 0.000 115 A CA 0.000 52.046 52.037 0.016 0.000 0.000 115 A CB 0.000 19.006 19.000 0.011 0.000 0.000 115 A HN 0.000 nan 8.150 nan 0.000 0.000