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 3bua_1_G DATA FIRST_RESID 495 DATA SEQUENCE SEFRGLALKY LLTPVN 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 495 S HA 0.000 nan 4.470 nan 0.000 0.327 495 S C 0.000 174.497 174.600 -0.172 0.000 1.055 495 S CA 0.000 58.142 58.200 -0.096 0.000 1.107 495 S CB 0.000 63.147 63.200 -0.088 0.000 0.593 496 E N 0.216 120.309 120.200 -0.178 0.000 3.552 496 E HA 0.518 4.869 4.350 0.000 0.000 0.264 496 E C -0.904 175.519 176.600 -0.296 0.000 1.170 496 E CA -0.996 55.176 56.400 -0.381 0.000 1.313 496 E CB 0.213 29.688 29.700 -0.375 0.000 1.522 496 E HN 0.337 nan 8.360 nan 0.000 0.653 497 F N 2.318 122.272 119.950 0.007 0.000 2.408 497 F HA -0.083 4.444 4.527 0.000 0.000 0.361 497 F C 1.617 177.424 175.800 0.011 0.000 1.108 497 F CA 0.091 58.096 58.000 0.009 0.000 0.982 497 F CB -0.172 38.834 39.000 0.008 0.000 0.980 497 F HN 0.155 nan 8.300 nan 0.000 0.557 498 R N 2.334 122.903 120.500 0.115 0.000 2.062 498 R HA 0.122 4.462 4.340 0.000 0.000 0.229 498 R C 1.833 178.188 176.300 0.092 0.000 1.128 498 R CA 0.866 57.011 56.100 0.075 0.000 0.960 498 R CB -0.901 29.419 30.300 0.034 0.000 0.855 498 R HN 0.931 nan 8.270 nan 0.000 0.432 499 G N 0.551 109.416 108.800 0.109 0.000 2.596 499 G HA2 -0.303 3.657 3.960 0.000 0.000 0.258 499 G HA3 -0.303 3.657 3.960 0.000 0.000 0.258 499 G C 0.306 175.266 174.900 0.100 0.000 1.207 499 G CA 0.051 45.211 45.100 0.101 0.000 0.954 499 G HN 0.257 nan 8.290 nan 0.000 0.551 500 L N 1.913 123.211 121.223 0.124 0.000 2.741 500 L HA 0.534 4.875 4.340 0.000 0.000 0.237 500 L C 2.668 179.648 176.870 0.184 0.000 1.178 500 L CA 0.774 55.734 54.840 0.200 0.000 0.973 500 L CB 0.159 42.404 42.059 0.311 0.000 1.255 500 L HN 0.715 nan 8.230 nan 0.000 0.498 501 A N 0.295 123.181 122.820 0.109 0.000 1.969 501 A HA -0.058 4.262 4.320 0.000 0.000 0.218 501 A C 2.112 179.734 177.584 0.064 0.000 1.169 501 A CA 1.439 53.525 52.037 0.083 0.000 0.635 501 A CB -0.137 18.897 19.000 0.057 0.000 0.810 501 A HN 0.456 nan 8.150 nan 0.000 0.445 502 L N -1.913 119.333 121.223 0.039 0.000 2.470 502 L HA 0.096 4.436 4.340 0.000 0.000 0.219 502 L C 2.385 179.232 176.870 -0.039 0.000 1.071 502 L CA 0.512 55.355 54.840 0.004 0.000 0.850 502 L CB -0.127 41.928 42.059 -0.007 0.000 1.040 502 L HN 0.307 nan 8.230 nan 0.000 0.475 503 K N 0.152 120.511 120.400 -0.067 0.000 2.097 503 K HA -0.138 4.183 4.320 0.000 0.000 0.206 503 K C 0.401 176.735 176.600 -0.444 0.000 1.049 503 K CA 1.472 57.604 56.287 -0.259 0.000 0.933 503 K CB 0.165 32.490 32.500 -0.292 0.000 0.717 503 K HN 0.235 nan 8.250 nan 0.000 0.442 504 Y N 0.431 120.735 120.300 0.008 0.000 2.699 504 Y HA 0.184 4.734 4.550 -0.000 0.000 0.282 504 Y C -0.516 175.387 175.900 0.006 0.000 1.058 504 Y CA -1.016 57.088 58.100 0.006 0.000 1.194 504 Y CB 0.447 38.911 38.460 0.007 0.000 1.193 504 Y HN -0.045 nan 8.280 nan 0.000 0.562 505 L N 1.557 122.828 121.223 0.080 0.000 2.706 505 L HA -0.143 4.197 4.340 0.000 0.000 0.282 505 L C 0.346 177.253 176.870 0.061 0.000 1.219 505 L CA 1.128 56.002 54.840 0.057 0.000 0.935 505 L CB 0.418 42.490 42.059 0.021 0.000 1.204 505 L HN 0.461 nan 8.230 nan 0.000 0.491 506 L N 3.071 124.327 121.223 0.055 0.000 2.537 506 L HA 0.184 4.524 4.340 0.000 0.000 0.224 506 L C 0.934 177.822 176.870 0.029 0.000 1.065 506 L CA 0.445 55.312 54.840 0.044 0.000 0.860 506 L CB -0.355 41.728 42.059 0.042 0.000 1.086 506 L HN 0.793 nan 8.230 nan 0.000 0.482 507 T N -2.353 112.216 114.554 0.025 0.000 2.943 507 T HA 0.570 4.920 4.350 0.000 0.000 0.284 507 T C -2.588 172.119 174.700 0.013 0.000 1.015 507 T CA -1.930 60.180 62.100 0.017 0.000 1.042 507 T CB 1.600 70.477 68.868 0.015 0.000 1.055 507 T HN -0.245 nan 8.240 nan 0.000 0.500 508 P HA 0.331 nan 4.420 nan 0.000 0.274 508 P C 0.397 177.700 177.300 0.004 0.000 1.237 508 P CA -0.643 62.461 63.100 0.006 0.000 0.793 508 P CB 0.633 32.336 31.700 0.005 0.000 0.977 509 V N -0.063 119.852 119.914 0.002 0.000 2.543 509 V HA 0.103 4.223 4.120 0.000 0.000 0.232 509 V C 0.306 176.400 176.094 -0.000 0.000 1.087 509 V CA 0.831 63.131 62.300 -0.000 0.000 1.113 509 V CB -0.914 30.908 31.823 -0.002 0.000 0.779 509 V HN 0.726 nan 8.190 nan 0.000 0.495 510 N N 0.000 118.700 118.700 -0.001 0.000 1.763 510 N HA 0.000 4.740 4.740 0.000 0.000 0.220 510 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 510 N CB 0.000 38.487 38.487 0.001 0.000 1.341 510 N HN 0.000 nan 8.380 nan 0.000 0.667