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 3kut_1_D DATA FIRST_RESID 109 DATA SEQUENCE SNLNPNAAEF VPGVK 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 109 S HA 0.000 nan 4.470 nan 0.000 0.327 109 S C 0.000 174.598 174.600 -0.004 0.000 1.055 109 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 109 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 110 N N 1.157 119.856 118.700 -0.003 0.000 2.473 110 N HA 0.626 5.366 4.740 0.001 0.000 0.291 110 N C -0.803 174.707 175.510 -0.001 0.000 1.083 110 N CA -0.495 52.554 53.050 -0.002 0.000 0.951 110 N CB 1.009 39.496 38.487 -0.001 0.000 1.164 110 N HN 0.664 nan 8.380 nan 0.000 0.480 111 L N 1.391 122.614 121.223 -0.001 0.000 2.334 111 L HA 0.402 4.742 4.340 0.001 0.000 0.275 111 L C 0.298 177.170 176.870 0.002 0.000 1.036 111 L CA -0.842 53.998 54.840 -0.000 0.000 0.807 111 L CB 1.018 43.077 42.059 -0.001 0.000 1.231 111 L HN 0.432 nan 8.230 nan 0.000 0.438 112 N N 3.090 121.792 118.700 0.004 0.000 2.511 112 N HA 0.302 5.043 4.740 0.001 0.000 0.249 112 N C -1.858 173.657 175.510 0.008 0.000 0.971 112 N CA -2.022 51.031 53.050 0.006 0.000 0.938 112 N CB 1.454 39.945 38.487 0.007 0.000 1.131 112 N HN 0.249 nan 8.380 nan 0.000 0.505 113 P HA 0.033 nan 4.420 nan 0.000 0.234 113 P C 0.073 177.379 177.300 0.011 0.000 1.167 113 P CA 0.570 63.675 63.100 0.009 0.000 0.763 113 P CB 0.498 32.202 31.700 0.007 0.000 0.835 114 N N -0.123 118.583 118.700 0.010 0.000 2.322 114 N HA 0.150 4.890 4.740 0.001 0.000 0.194 114 N C 0.509 176.028 175.510 0.015 0.000 1.126 114 N CA -0.106 52.950 53.050 0.011 0.000 0.845 114 N CB -0.299 38.193 38.487 0.009 0.000 0.976 114 N HN 0.086 nan 8.380 nan 0.000 0.475 115 A N 0.484 123.314 122.820 0.018 0.000 2.520 115 A HA 0.478 4.798 4.320 0.001 0.000 0.235 115 A C 0.619 178.220 177.584 0.030 0.000 1.065 115 A CA -0.201 51.851 52.037 0.024 0.000 0.764 115 A CB 0.022 19.037 19.000 0.026 0.000 1.002 115 A HN 0.295 nan 8.150 nan 0.000 0.502 116 A N 2.032 124.872 122.820 0.034 0.000 2.462 116 A HA 0.370 4.690 4.320 0.001 0.000 0.243 116 A C 0.409 178.027 177.584 0.057 0.000 1.076 116 A CA -0.160 51.899 52.037 0.037 0.000 0.773 116 A CB -0.117 18.903 19.000 0.034 0.000 1.010 116 A HN 0.842 nan 8.150 nan 0.000 0.493 117 E N 0.558 120.786 120.200 0.047 0.000 2.384 117 E HA 0.145 4.495 4.350 0.001 0.000 0.266 117 E C -0.703 175.953 176.600 0.093 0.000 1.012 117 E CA 0.111 56.552 56.400 0.068 0.000 0.901 117 E CB 0.533 30.254 29.700 0.036 0.000 0.967 117 E HN 0.515 nan 8.360 nan 0.000 0.435 118 F N 3.626 123.576 119.950 -0.000 0.000 2.456 118 F HA 0.196 4.723 4.527 -0.000 0.000 0.358 118 F C -0.614 175.186 175.800 -0.000 0.000 1.095 118 F CA -0.484 57.516 58.000 -0.000 0.000 1.216 118 F CB 0.654 39.654 39.000 -0.000 0.000 1.125 118 F HN 0.065 nan 8.300 nan 0.000 0.549 119 V N 7.748 127.107 119.914 -0.926 0.000 2.376 119 V HA 0.328 4.448 4.120 0.001 0.000 0.287 119 V C -2.062 173.416 176.094 -1.028 0.000 1.015 119 V CA -1.693 60.187 62.300 -0.701 0.000 0.834 119 V CB 1.093 32.709 31.823 -0.346 0.000 1.001 119 V HN 0.684 nan 8.190 nan 0.000 0.428 120 P HA 0.260 nan 4.420 nan 0.000 0.269 120 P C 0.475 177.669 177.300 -0.177 0.000 1.209 120 P CA 0.246 63.175 63.100 -0.284 0.000 0.776 120 P CB 0.653 32.375 31.700 0.038 0.000 0.876 121 G N 1.090 109.841 108.800 -0.082 0.000 2.616 121 G HA2 0.308 4.269 3.960 0.001 0.000 0.268 121 G HA3 0.308 4.269 3.960 0.001 0.000 0.268 121 G C -0.420 174.468 174.900 -0.019 0.000 1.213 121 G CA -0.606 44.465 45.100 -0.048 0.000 0.926 121 G HN 0.395 nan 8.290 nan 0.000 0.523 122 V N 0.674 120.579 119.914 -0.016 0.000 2.673 122 V HA 0.428 4.548 4.120 0.001 0.000 0.303 122 V C 1.215 177.312 176.094 0.005 0.000 1.046 122 V CA 0.462 62.757 62.300 -0.007 0.000 1.126 122 V CB 0.098 31.916 31.823 -0.008 0.000 0.934 122 V HN 1.147 nan 8.190 nan 0.000 0.487 123 K N 0.000 120.405 120.400 0.008 0.000 0.000 123 K HA 0.000 4.320 4.320 0.001 0.000 0.000 123 K CA 0.000 56.295 56.287 0.014 0.000 0.000 123 K CB 0.000 32.510 32.500 0.016 0.000 0.000 123 K HN 0.000 nan 8.250 nan 0.000 0.000