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 1nrn_1_R DATA FIRST_RESID 38 DATA SEQUENCE LDPRSFLLRN PNDKYEPFW 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 38 L HA 0.000 nan 4.340 nan 0.000 0.249 38 L C 0.000 176.853 176.870 -0.029 0.000 1.165 38 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 38 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 39 D N 1.950 122.330 120.400 -0.033 0.000 2.506 39 D HA 0.437 5.077 4.640 0.000 0.000 0.272 39 D C -1.331 174.934 176.300 -0.058 0.000 1.214 39 D CA -1.034 52.941 54.000 -0.040 0.000 1.067 39 D CB 0.954 41.732 40.800 -0.038 0.000 1.117 39 D HN 0.141 nan 8.370 nan 0.000 0.578 40 P HA -0.071 nan 4.420 nan 0.000 0.215 40 P C -0.578 176.668 177.300 -0.089 0.000 1.153 40 P CA 1.210 64.267 63.100 -0.073 0.000 0.853 40 P CB 0.054 31.723 31.700 -0.053 0.000 0.788 41 R N -0.135 120.322 120.500 -0.071 0.000 2.369 41 R HA 0.617 4.957 4.340 0.000 0.000 0.310 41 R C -0.022 176.242 176.300 -0.061 0.000 1.141 41 R CA -0.082 55.978 56.100 -0.068 0.000 1.116 41 R CB 0.071 30.326 30.300 -0.076 0.000 1.135 41 R HN -0.026 nan 8.270 nan 0.000 0.529 42 S N 0.764 116.443 115.700 -0.034 0.000 3.319 42 S HA 0.589 5.059 4.470 0.000 0.000 0.310 42 S C -1.128 173.543 174.600 0.119 0.000 1.223 42 S CA -0.721 57.502 58.200 0.039 0.000 1.189 42 S CB 0.391 63.600 63.200 0.016 0.000 1.514 42 S HN 0.345 nan 8.310 nan 0.000 0.554 43 F N 0.082 120.031 119.950 -0.001 0.000 3.461 43 F HA 0.519 5.046 4.527 0.000 0.000 0.328 43 F C -1.820 173.987 175.800 0.012 0.000 1.160 43 F CA -1.200 56.801 58.000 0.002 0.000 0.879 43 F CB 0.416 39.414 39.000 -0.003 0.000 1.559 43 F HN 0.678 nan 8.300 nan 0.000 0.510 44 L N 2.498 123.975 121.223 0.424 0.000 2.453 44 L HA 0.483 4.824 4.340 0.000 0.000 0.272 44 L C -0.763 176.198 176.870 0.152 0.000 1.182 44 L CA -0.173 54.809 54.840 0.238 0.000 0.858 44 L CB -0.077 42.167 42.059 0.308 0.000 1.120 44 L HN 0.435 nan 8.230 nan 0.000 0.474 45 L N 1.726 123.005 121.223 0.093 0.000 2.294 45 L HA 0.809 5.149 4.340 0.000 0.000 0.283 45 L C 0.230 177.132 176.870 0.054 0.000 1.015 45 L CA -0.511 54.370 54.840 0.069 0.000 0.831 45 L CB 1.459 43.547 42.059 0.048 0.000 1.217 45 L HN 0.827 nan 8.230 nan 0.000 0.420 46 R N 3.019 123.551 120.500 0.052 0.000 4.528 46 R HA 0.312 4.652 4.340 0.000 0.000 0.121 46 R C 1.005 177.324 176.300 0.033 0.000 0.727 46 R CA 0.704 56.827 56.100 0.040 0.000 0.977 46 R CB -0.319 30.006 30.300 0.041 0.000 1.506 46 R HN 0.730 nan 8.270 nan 0.000 0.428 47 N N 0.350 119.071 118.700 0.034 0.000 2.414 47 N HA 0.208 4.948 4.740 0.000 0.000 0.189 47 N C -2.086 173.444 175.510 0.034 0.000 1.039 47 N CA 0.385 53.452 53.050 0.028 0.000 0.889 47 N CB -0.464 38.038 38.487 0.024 0.000 1.085 47 N HN 0.175 nan 8.380 nan 0.000 0.442 48 P HA 0.093 nan 4.420 nan 0.000 0.269 48 P C -0.727 176.608 177.300 0.058 0.000 1.263 48 P CA 0.322 63.456 63.100 0.057 0.000 0.813 48 P CB -0.134 31.612 31.700 0.077 0.000 0.868 49 N N 2.251 120.976 118.700 0.041 0.000 2.413 49 N HA -0.040 4.700 4.740 0.000 0.000 0.207 49 N C -0.585 174.942 175.510 0.029 0.000 1.206 49 N CA -0.245 52.823 53.050 0.031 0.000 0.832 49 N CB 0.259 38.755 38.487 0.016 0.000 1.037 49 N HN 0.452 nan 8.380 nan 0.000 0.467 50 D N -1.527 118.902 120.400 0.049 0.000 2.825 50 D HA 0.508 5.148 4.640 0.000 0.000 0.327 50 D C -1.167 175.198 176.300 0.108 0.000 1.277 50 D CA -0.655 53.362 54.000 0.029 0.000 0.950 50 D CB 0.891 41.665 40.800 -0.044 0.000 1.438 50 D HN -0.176 nan 8.370 nan 0.000 0.526 51 K N -2.309 118.136 120.400 0.075 0.000 2.658 51 K HA 0.519 4.839 4.320 0.000 0.000 0.293 51 K C -2.109 174.570 176.600 0.132 0.000 1.026 51 K CA -0.692 55.780 56.287 0.308 0.000 0.871 51 K CB 0.783 33.423 32.500 0.234 0.000 1.524 51 K HN 0.488 nan 8.250 nan 0.000 0.400 52 Y N 0.234 120.544 120.300 0.016 0.000 2.496 52 Y HA 0.507 5.057 4.550 0.000 0.000 0.331 52 Y C 0.691 176.581 175.900 -0.016 0.000 1.140 52 Y CA -1.029 57.079 58.100 0.013 0.000 1.166 52 Y CB 0.989 39.473 38.460 0.040 0.000 1.249 52 Y HN 0.474 nan 8.280 nan 0.000 0.479 53 E N 2.414 122.691 120.200 0.128 0.000 2.374 53 E HA 0.252 4.602 4.350 0.000 0.000 0.260 53 E C -1.956 174.588 176.600 -0.094 0.000 1.101 53 E CA -1.644 54.765 56.400 0.016 0.000 0.907 53 E CB 0.562 30.269 29.700 0.012 0.000 1.014 53 E HN 0.426 nan 8.360 nan 0.000 0.427 54 P HA 0.187 nan 4.420 nan 0.000 0.306 54 P C -0.877 176.071 177.300 -0.586 0.000 1.301 54 P CA 0.127 62.832 63.100 -0.658 0.000 0.744 54 P CB 0.208 31.668 31.700 -0.401 0.000 1.400 55 F N -6.718 113.201 119.950 -0.051 0.000 2.829 55 F HA 0.583 5.110 4.527 0.000 0.000 0.319 55 F C -1.555 174.282 175.800 0.063 0.000 1.153 55 F CA -1.329 56.608 58.000 -0.105 0.000 0.912 55 F CB 0.004 38.779 39.000 -0.375 0.000 1.292 55 F HN 0.344 nan 8.300 nan 0.000 0.447 56 W N 0.000 121.482 121.300 0.304 0.000 2.388 56 W HA 0.000 4.660 4.660 0.000 0.000 0.303 56 W CA 0.000 57.460 57.345 0.191 0.000 1.226 56 W CB 0.000 29.607 29.460 0.245 0.000 1.126 56 W HN 0.000 nan 8.180 nan 0.000 0.535