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 1jpw_1_E DATA FIRST_RESID 13 DATA SEQUENCE GANDELISFK DEGXXXXXXX XXXXXXXDLA DVKSSLVN 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 13 G C 0.000 174.900 174.900 0.001 0.000 0.946 13 G CA 0.000 45.100 45.100 0.001 0.000 0.502 14 A N -0.772 122.049 122.820 0.002 0.000 3.232 14 A HA -0.191 4.129 4.320 -0.000 0.000 0.238 14 A C 1.499 179.084 177.584 0.002 0.000 1.344 14 A CA 1.542 53.580 52.037 0.002 0.000 0.875 14 A CB -2.256 16.744 19.000 0.001 0.000 1.070 14 A HN 1.666 nan 8.150 nan 0.000 0.653 15 N N 0.446 119.148 118.700 0.002 0.000 2.081 15 N HA -0.215 4.525 4.740 -0.000 0.000 0.193 15 N C 0.010 175.522 175.510 0.003 0.000 1.015 15 N CA 2.147 55.198 53.050 0.003 0.000 0.891 15 N CB -0.322 38.167 38.487 0.003 0.000 1.076 15 N HN 0.728 nan 8.380 nan 0.000 0.607 16 D N 1.724 122.127 120.400 0.005 0.000 2.450 16 D HA -0.012 4.628 4.640 -0.000 0.000 0.247 16 D C 0.017 176.321 176.300 0.007 0.000 1.162 16 D CA 0.439 54.443 54.000 0.007 0.000 0.879 16 D CB 0.513 41.319 40.800 0.011 0.000 1.163 16 D HN 0.477 nan 8.370 nan 0.000 0.472 17 E N 1.798 122.001 120.200 0.004 0.000 2.283 17 E HA 0.473 4.823 4.350 -0.000 0.000 0.271 17 E C -0.449 176.153 176.600 0.004 0.000 1.031 17 E CA -0.802 55.598 56.400 0.000 0.000 0.868 17 E CB 1.196 30.891 29.700 -0.007 0.000 1.094 17 E HN 0.285 nan 8.360 nan 0.000 0.401 18 L N 1.768 122.991 121.223 -0.001 0.000 2.416 18 L HA 0.472 4.812 4.340 -0.000 0.000 0.262 18 L C 0.110 176.957 176.870 -0.038 0.000 1.093 18 L CA -0.992 53.850 54.840 0.004 0.000 0.801 18 L CB 0.738 42.804 42.059 0.012 0.000 1.191 18 L HN 0.528 nan 8.230 nan 0.000 0.459 19 I N 0.082 120.620 120.570 -0.053 0.000 2.441 19 I HA 0.264 4.434 4.170 -0.000 0.000 0.295 19 I C -0.341 175.538 176.117 -0.396 0.000 0.994 19 I CA -0.275 60.877 61.300 -0.247 0.000 1.144 19 I CB 1.939 39.759 38.000 -0.299 0.000 1.314 19 I HN 0.490 nan 8.210 nan 0.000 0.445 20 S N 5.655 121.077 115.700 -0.463 0.000 2.457 20 S HA 0.594 5.064 4.470 -0.000 0.000 0.289 20 S C -0.721 173.559 174.600 -0.533 0.000 1.163 20 S CA -0.381 57.614 58.200 -0.341 0.000 1.078 20 S CB 0.312 63.410 63.200 -0.171 0.000 0.987 20 S HN 0.255 nan 8.310 nan 0.000 0.482 21 F N 1.509 121.459 119.950 -0.000 0.000 2.507 21 F HA 0.637 5.164 4.527 -0.000 0.000 0.325 21 F C 0.635 176.435 175.800 -0.000 0.000 1.116 21 F CA -0.792 57.208 58.000 -0.000 0.000 0.930 21 F CB 1.564 40.564 39.000 -0.000 0.000 1.146 21 F HN 0.493 nan 8.300 nan 0.000 0.447 22 K N 1.436 121.935 120.400 0.166 0.000 3.301 22 K HA 0.186 4.506 4.320 -0.000 0.000 0.170 22 K C -0.850 175.798 176.600 0.079 0.000 1.061 22 K CA -0.539 55.805 56.287 0.095 0.000 0.807 22 K CB 0.192 32.722 32.500 0.050 0.000 0.889 22 K HN 0.672 nan 8.250 nan 0.000 0.564 23 D N 1.198 121.652 120.400 0.090 0.000 2.470 23 D HA 0.015 4.655 4.640 -0.000 0.000 0.226 23 D C 0.609 176.931 176.300 0.037 0.000 1.196 23 D CA 0.095 54.130 54.000 0.059 0.000 0.979 23 D CB 0.815 41.646 40.800 0.053 0.000 1.059 23 D HN 0.628 nan 8.370 nan 0.000 0.515 24 E N 2.121 122.339 120.200 0.031 0.000 2.204 24 E HA 0.031 4.381 4.350 -0.000 0.000 0.194 24 E C 0.883 177.492 176.600 0.015 0.000 0.989 24 E CA 0.585 56.998 56.400 0.021 0.000 0.824 24 E CB 0.166 29.878 29.700 0.018 0.000 0.756 24 E HN 0.740 nan 8.360 nan 0.000 0.477 41 L N -0.007 121.216 121.223 -0.000 0.000 2.616 41 L HA 0.432 4.772 4.340 -0.000 0.000 0.229 41 L C 2.453 179.323 176.870 -0.000 0.000 1.110 41 L CA 0.564 55.404 54.840 -0.000 0.000 0.884 41 L CB 0.142 42.201 42.059 -0.000 0.000 1.115 41 L HN 0.265 nan 8.230 nan 0.000 0.481 42 A N 0.724 123.544 122.820 -0.000 0.000 1.908 42 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 42 A C 1.700 179.284 177.584 -0.000 0.000 1.181 42 A CA 2.274 54.310 52.037 -0.000 0.000 0.627 42 A CB -0.456 18.544 19.000 -0.000 0.000 0.818 42 A HN 0.371 nan 8.150 nan 0.000 0.445 43 D N -1.152 119.248 120.400 -0.000 0.000 2.323 43 D HA 0.055 4.695 4.640 -0.000 0.000 0.209 43 D C 1.696 177.996 176.300 -0.000 0.000 0.973 43 D CA 0.630 54.630 54.000 -0.000 0.000 0.874 43 D CB 0.155 40.954 40.800 -0.000 0.000 0.930 43 D HN 0.237 nan 8.370 nan 0.000 0.521 44 V N 0.753 120.667 119.914 -0.000 0.000 2.407 44 V HA -0.159 3.961 4.120 -0.000 0.000 0.245 44 V C 2.077 178.171 176.094 -0.000 0.000 1.041 44 V CA 1.370 63.670 62.300 -0.000 0.000 1.040 44 V CB -0.227 31.596 31.823 -0.001 0.000 0.671 44 V HN 0.154 nan 8.190 nan 0.000 0.455 45 K N 1.019 121.419 120.400 -0.000 0.000 2.062 45 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 45 K C 2.408 179.008 176.600 -0.000 0.000 1.051 45 K CA 1.641 57.928 56.287 -0.000 0.000 0.941 45 K CB -0.375 32.125 32.500 -0.000 0.000 0.719 45 K HN 0.607 nan 8.250 nan 0.000 0.440 46 S N 1.161 116.861 115.700 -0.000 0.000 2.382 46 S HA -0.145 4.325 4.470 -0.000 0.000 0.228 46 S C 2.075 176.675 174.600 -0.000 0.000 1.027 46 S CA 1.562 59.761 58.200 -0.000 0.000 0.991 46 S CB -0.399 62.801 63.200 -0.000 0.000 0.823 46 S HN 0.309 nan 8.310 nan 0.000 0.469 47 S N 0.484 116.184 115.700 -0.000 0.000 2.593 47 S HA 0.238 4.708 4.470 -0.000 0.000 0.217 47 S C 1.451 176.051 174.600 -0.000 0.000 0.966 47 S CA 0.060 58.260 58.200 -0.000 0.000 0.914 47 S CB -0.172 63.028 63.200 -0.000 0.000 0.776 47 S HN 0.372 nan 8.310 nan 0.000 0.523 48 L N 1.767 122.990 121.223 -0.000 0.000 2.354 48 L HA 0.311 4.651 4.340 -0.000 0.000 0.212 48 L C 2.140 179.010 176.870 -0.000 0.000 1.091 48 L CA 0.991 55.831 54.840 -0.000 0.000 0.828 48 L CB 0.108 42.167 42.059 -0.000 0.000 0.973 48 L HN 0.353 nan 8.230 nan 0.000 0.461 49 V N -3.346 116.568 119.914 -0.000 0.000 2.581 49 V HA 0.341 4.461 4.120 -0.000 0.000 0.240 49 V C 1.327 177.421 176.094 -0.000 0.000 1.054 49 V CA 0.704 63.004 62.300 -0.000 0.000 1.076 49 V CB -1.881 29.942 31.823 -0.000 0.000 0.748 49 V HN 0.417 nan 8.190 nan 0.000 0.474 50 N N 0.000 118.700 118.700 -0.000 0.000 0.000 50 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 50 N CA 0.000 53.050 53.050 -0.000 0.000 0.000 50 N CB 0.000 38.487 38.487 -0.000 0.000 0.000 50 N HN 0.000 nan 8.380 nan 0.000 0.000