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 1rg4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRMLPQLVCR LVLRCS 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 1 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 R N -0.094 120.406 120.500 -0.000 0.000 2.980 2 R HA 0.255 4.595 4.340 -0.000 0.000 0.211 2 R C -1.288 175.012 176.300 -0.000 0.000 1.542 2 R CA -0.421 55.679 56.100 -0.000 0.000 0.924 2 R CB 0.270 30.570 30.300 -0.000 0.000 1.492 2 R HN 0.209 8.479 8.270 -0.000 0.000 0.436 3 M N 3.904 123.504 119.600 -0.000 0.000 2.226 3 M HA 0.408 4.888 4.480 -0.000 0.000 0.324 3 M C -1.543 174.757 176.300 -0.000 0.000 1.112 3 M CA 0.312 55.612 55.300 -0.000 0.000 1.176 3 M CB 0.966 33.566 32.600 -0.000 0.000 1.430 3 M HN 0.208 8.498 8.290 -0.000 0.000 0.462 4 L N 0.464 121.687 121.223 -0.000 0.000 2.801 4 L HA 0.398 4.738 4.340 -0.000 0.000 0.264 4 L C -1.782 175.088 176.870 -0.000 0.000 1.086 4 L CA -1.467 53.373 54.840 -0.000 0.000 0.920 4 L CB -1.114 40.945 42.059 -0.000 0.000 1.529 4 L HN -0.034 8.196 8.230 -0.000 0.000 0.399 5 P HA 0.204 4.624 4.420 -0.000 0.000 0.258 5 P C 0.125 177.425 177.300 -0.000 0.000 1.416 5 P CA -0.016 63.084 63.100 -0.000 0.000 0.927 5 P CB 0.496 32.196 31.700 -0.000 0.000 1.444 6 Q N -0.508 119.292 119.800 -0.000 0.000 2.515 6 Q HA -0.130 4.210 4.340 -0.000 0.000 0.212 6 Q C 1.036 177.036 176.000 -0.000 0.000 0.970 6 Q CA 1.583 57.386 55.803 -0.000 0.000 0.941 6 Q CB -0.951 27.787 28.738 -0.000 0.000 0.998 6 Q HN 0.584 8.755 8.270 -0.000 0.098 0.518 7 L N -0.785 120.438 121.223 -0.000 0.000 2.156 7 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 7 L C 0.830 177.700 176.870 -0.000 0.000 1.095 7 L CA 2.625 57.465 54.840 -0.000 0.000 0.770 7 L CB -0.115 41.944 42.059 -0.000 0.000 0.914 7 L HN -0.236 7.902 8.230 -0.000 0.093 0.439 8 V N -1.046 118.868 119.914 -0.000 0.000 2.379 8 V HA -0.469 3.651 4.120 -0.000 0.000 0.245 8 V C 1.579 177.673 176.094 -0.000 0.000 1.044 8 V CA 4.018 66.318 62.300 -0.000 0.000 1.036 8 V CB -0.210 31.613 31.823 -0.000 0.000 0.664 8 V HN -0.740 7.432 8.190 -0.000 0.018 0.453 9 C N -2.478 116.822 119.300 -0.000 0.000 2.432 9 C HA -0.312 4.149 4.460 -0.000 0.000 0.280 9 C C 1.396 176.386 174.990 -0.000 0.000 1.353 9 C CA 4.639 63.657 59.018 -0.000 0.000 1.766 9 C CB -0.208 27.532 27.740 -0.000 0.000 1.924 9 C HN -0.178 8.052 8.230 -0.000 0.000 0.509 10 R N 0.967 121.467 120.500 -0.000 0.000 2.092 10 R HA -0.227 4.113 4.340 -0.000 0.000 0.231 10 R C 2.075 178.375 176.300 -0.000 0.000 1.119 10 R CA 3.004 59.104 56.100 -0.000 0.000 0.970 10 R CB -0.486 29.814 30.300 -0.000 0.000 0.864 10 R HN -0.275 7.873 8.270 -0.000 0.122 0.440 11 L N -0.474 120.749 121.223 -0.000 0.000 2.083 11 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 11 L C 2.015 178.885 176.870 -0.000 0.000 1.083 11 L CA 2.973 57.813 54.840 -0.000 0.000 0.752 11 L CB -0.419 41.640 42.059 -0.000 0.000 0.899 11 L HN -0.491 7.627 8.230 -0.000 0.112 0.433 12 V N -1.665 118.249 119.914 -0.000 0.000 2.649 12 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 12 V C 2.206 178.300 176.094 -0.000 0.000 1.054 12 V CA 3.432 65.731 62.300 -0.000 0.000 1.073 12 V CB -0.464 31.359 31.823 -0.000 0.000 0.699 12 V HN -0.623 7.448 8.190 -0.000 0.120 0.463 13 L N 0.301 121.524 121.223 -0.000 0.000 2.071 13 L HA -0.144 4.196 4.340 -0.000 0.000 0.201 13 L C 2.136 179.006 176.870 -0.000 0.000 1.076 13 L CA 2.813 57.653 54.840 -0.000 0.000 0.755 13 L CB -0.972 41.087 42.059 -0.000 0.000 0.915 13 L HN 0.604 8.623 8.230 -0.000 0.211 0.445 14 R N -1.254 119.246 120.500 -0.000 0.000 2.127 14 R HA -0.223 4.117 4.340 -0.000 0.000 0.238 14 R C 1.478 177.778 176.300 -0.000 0.000 1.134 14 R CA 2.511 58.611 56.100 -0.000 0.000 0.975 14 R CB -1.234 29.066 30.300 -0.000 0.000 0.865 14 R HN 0.612 8.756 8.270 -0.000 0.126 0.447 15 C N -0.026 119.274 119.300 -0.000 0.000 2.464 15 C HA -0.009 4.451 4.460 -0.000 0.000 0.278 15 C C 0.794 175.784 174.990 -0.000 0.000 1.375 15 C CA -0.128 58.890 59.018 -0.000 0.000 1.761 15 C CB -0.478 27.262 27.740 -0.000 0.000 1.944 15 C HN -0.202 8.009 8.230 -0.000 0.018 0.509 16 S N 0.000 115.700 115.700 -0.000 0.000 2.498 16 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 16 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 16 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 16 S HN 0.000 8.153 8.310 -0.000 0.157 0.517