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 2c5k_1_P DATA FIRST_RESID 9 DATA SEQUENCE KSLRVSSLNK DRRLLLREFY NL 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.600 176.600 -0.001 0.000 0.988 9 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 9 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 10 S N 2.046 117.746 115.700 -0.001 0.000 2.531 10 S HA 0.192 4.663 4.470 0.001 0.000 0.279 10 S C 0.896 175.495 174.600 -0.001 0.000 1.305 10 S CA -0.426 57.773 58.200 -0.001 0.000 1.058 10 S CB 0.265 63.465 63.200 -0.001 0.000 0.899 10 S HN 0.560 nan 8.310 nan 0.000 0.493 11 L N 4.096 125.318 121.223 -0.001 0.000 2.509 11 L HA 0.185 4.526 4.340 0.001 0.000 0.222 11 L C 1.248 178.117 176.870 -0.001 0.000 1.123 11 L CA 0.232 55.072 54.840 -0.001 0.000 0.856 11 L CB -0.124 41.934 42.059 -0.002 0.000 0.985 11 L HN 0.551 nan 8.230 nan 0.000 0.456 12 R N 0.251 120.750 120.500 -0.001 0.000 2.491 12 R HA 0.243 4.584 4.340 0.001 0.000 0.283 12 R C -0.436 175.863 176.300 -0.001 0.000 1.072 12 R CA -0.386 55.713 56.100 -0.002 0.000 1.048 12 R CB 1.111 31.410 30.300 -0.001 0.000 0.983 12 R HN -0.135 nan 8.270 nan 0.000 0.450 13 V N 2.439 122.352 119.914 -0.001 0.000 2.530 13 V HA 0.011 4.131 4.120 0.001 0.000 0.282 13 V C 0.730 176.824 176.094 -0.000 0.000 1.048 13 V CA -0.055 62.245 62.300 -0.001 0.000 0.997 13 V CB 1.502 33.324 31.823 -0.001 0.000 0.987 13 V HN 0.754 nan 8.190 nan 0.000 0.477 14 S N 3.451 119.151 115.700 0.000 0.000 2.562 14 S HA 0.217 4.688 4.470 0.001 0.000 0.281 14 S C 1.132 175.733 174.600 0.001 0.000 1.333 14 S CA 0.578 58.778 58.200 0.001 0.000 1.052 14 S CB 0.285 63.486 63.200 0.001 0.000 0.884 14 S HN 1.112 nan 8.310 nan 0.000 0.506 15 S N 1.667 117.368 115.700 0.002 0.000 2.929 15 S HA -0.197 4.274 4.470 0.001 0.000 0.271 15 S C 0.915 175.516 174.600 0.003 0.000 1.295 15 S CA 1.013 59.214 58.200 0.003 0.000 1.277 15 S CB -1.972 61.231 63.200 0.004 0.000 1.557 15 S HN 0.785 nan 8.310 nan 0.000 0.666 16 L N 2.153 123.377 121.223 0.001 0.000 1.990 16 L HA -0.223 4.118 4.340 0.001 0.000 0.213 16 L C 2.130 179.000 176.870 -0.000 0.000 1.072 16 L CA 2.248 57.088 54.840 -0.000 0.000 0.755 16 L CB -0.341 41.717 42.059 -0.002 0.000 0.889 16 L HN 0.417 nan 8.230 nan 0.000 0.432 17 N N -0.017 118.683 118.700 0.000 0.000 2.106 17 N HA -0.243 4.497 4.740 0.001 0.000 0.188 17 N C 1.749 177.261 175.510 0.004 0.000 1.029 17 N CA 1.510 54.561 53.050 0.001 0.000 0.848 17 N CB -0.316 38.171 38.487 0.000 0.000 1.007 17 N HN 0.395 nan 8.380 nan 0.000 0.423 18 K N 1.169 121.572 120.400 0.005 0.000 2.044 18 K HA -0.187 4.133 4.320 0.001 0.000 0.210 18 K C 0.974 177.580 176.600 0.011 0.000 1.049 18 K CA 1.749 58.041 56.287 0.009 0.000 0.927 18 K CB 0.006 32.511 32.500 0.008 0.000 0.713 18 K HN 0.016 nan 8.250 nan 0.000 0.443 19 D N 0.144 120.549 120.400 0.008 0.000 2.144 19 D HA -0.125 4.515 4.640 0.001 0.000 0.199 19 D C 2.092 178.398 176.300 0.010 0.000 0.984 19 D CA 0.998 55.004 54.000 0.009 0.000 0.834 19 D CB -0.126 40.678 40.800 0.006 0.000 0.955 19 D HN 0.273 nan 8.370 nan 0.000 0.465 20 R N 0.403 120.905 120.500 0.005 0.000 2.081 20 R HA -0.015 4.326 4.340 0.001 0.000 0.235 20 R C 2.381 178.686 176.300 0.009 0.000 1.131 20 R CA 0.908 57.008 56.100 -0.000 0.000 0.960 20 R CB -0.062 30.233 30.300 -0.008 0.000 0.856 20 R HN 0.189 nan 8.270 nan 0.000 0.436 21 R N 0.440 120.950 120.500 0.016 0.000 2.092 21 R HA -0.068 4.272 4.340 0.001 0.000 0.231 21 R C 2.326 178.653 176.300 0.045 0.000 1.119 21 R CA 1.028 57.146 56.100 0.030 0.000 0.970 21 R CB -0.313 30.002 30.300 0.025 0.000 0.864 21 R HN 0.213 nan 8.270 nan 0.000 0.440 22 L N 0.444 121.689 121.223 0.037 0.000 2.141 22 L HA -0.174 4.167 4.340 0.001 0.000 0.209 22 L C 2.351 179.255 176.870 0.055 0.000 1.094 22 L CA 0.548 55.414 54.840 0.043 0.000 0.763 22 L CB -0.356 41.722 42.059 0.031 0.000 0.908 22 L HN 0.169 nan 8.230 nan 0.000 0.437 23 L N -0.113 121.137 121.223 0.045 0.000 2.017 23 L HA -0.198 4.142 4.340 0.001 0.000 0.208 23 L C 2.289 179.212 176.870 0.088 0.000 1.073 23 L CA 1.795 56.664 54.840 0.050 0.000 0.745 23 L CB -0.377 41.692 42.059 0.017 0.000 0.894 23 L HN 0.094 nan 8.230 nan 0.000 0.432 24 L N -0.830 120.439 121.223 0.077 0.000 2.141 24 L HA -0.176 4.165 4.340 0.001 0.000 0.209 24 L C 2.751 179.791 176.870 0.284 0.000 1.094 24 L CA 1.362 56.282 54.840 0.133 0.000 0.763 24 L CB -0.555 41.556 42.059 0.087 0.000 0.908 24 L HN 0.308 nan 8.230 nan 0.000 0.437 25 R N 0.558 121.177 120.500 0.199 0.000 2.073 25 R HA -0.250 4.091 4.340 0.001 0.000 0.234 25 R C 2.282 178.690 176.300 0.181 0.000 1.134 25 R CA 1.925 58.141 56.100 0.193 0.000 0.952 25 R CB -0.116 30.251 30.300 0.112 0.000 0.850 25 R HN 0.227 nan 8.270 nan 0.000 0.433 26 E N 0.149 120.430 120.200 0.134 0.000 2.085 26 E HA -0.240 4.111 4.350 0.001 0.000 0.194 26 E C 1.660 178.315 176.600 0.091 0.000 0.994 26 E CA 1.696 58.153 56.400 0.094 0.000 0.801 26 E CB -0.561 29.183 29.700 0.073 0.000 0.743 26 E HN 0.436 nan 8.360 nan 0.000 0.453 27 F N -0.308 119.613 119.950 -0.048 0.000 2.154 27 F HA -0.219 4.308 4.527 -0.000 0.000 0.301 27 F C 1.463 177.091 175.800 -0.287 0.000 1.087 27 F CA 1.631 59.527 58.000 -0.174 0.000 1.274 27 F CB -0.273 38.594 39.000 -0.221 0.000 1.009 27 F HN 0.110 nan 8.300 nan 0.000 0.485 28 Y N -0.241 120.089 120.300 0.051 0.000 2.511 28 Y HA 0.027 4.577 4.550 0.001 0.000 0.279 28 Y C 1.848 177.710 175.900 -0.064 0.000 1.157 28 Y CA 0.163 58.230 58.100 -0.055 0.000 1.300 28 Y CB -0.414 38.078 38.460 0.054 0.000 1.052 28 Y HN 0.064 nan 8.280 nan 0.000 0.529 29 N N 0.102 118.832 118.700 0.050 0.000 2.300 29 N HA -0.004 4.737 4.740 0.001 0.000 0.179 29 N C 0.587 176.071 175.510 -0.044 0.000 1.016 29 N CA 0.665 53.724 53.050 0.016 0.000 0.876 29 N CB -0.016 38.485 38.487 0.023 0.000 0.979 29 N HN 0.256 nan 8.380 nan 0.000 0.432 30 L N 0.000 121.154 121.223 -0.115 0.000 2.949 30 L HA 0.000 4.341 4.340 0.001 0.000 0.249 30 L CA 0.000 54.751 54.840 -0.148 0.000 0.813 30 L CB 0.000 41.955 42.059 -0.174 0.000 0.961 30 L HN 0.000 nan 8.230 nan 0.000 0.502