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 1h7j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVAAAMLLRS CPVLSQGPTG LLGKVA 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 V N -0.413 119.501 119.914 -0.000 0.000 3.164 2 V HA 0.139 4.259 4.120 -0.000 0.000 0.312 2 V C -1.369 174.725 176.094 -0.000 0.000 1.612 2 V CA -0.318 61.982 62.300 -0.000 0.000 0.978 2 V CB 1.290 33.113 31.823 -0.000 0.000 1.015 2 V HN -0.524 7.666 8.190 -0.000 0.000 0.484 3 A N -0.471 122.349 122.820 -0.000 0.000 2.312 3 A HA -0.263 4.057 4.320 -0.000 0.000 0.286 3 A C -1.094 176.490 177.584 -0.000 0.000 1.425 3 A CA 1.029 53.066 52.037 -0.000 0.000 0.748 3 A CB -0.757 18.243 19.000 -0.000 0.000 1.126 3 A HN 0.279 8.429 8.150 -0.000 0.000 0.368 4 A N 0.954 123.774 122.820 -0.000 0.000 1.871 4 A HA -0.127 4.193 4.320 -0.000 0.000 0.211 4 A C 1.455 179.039 177.584 -0.000 0.000 1.207 4 A CA 1.375 53.412 52.037 -0.000 0.000 0.620 4 A CB 0.505 19.505 19.000 -0.000 0.000 0.860 4 A HN 0.077 8.227 8.150 -0.000 0.000 0.450 5 A N -1.487 121.333 122.820 -0.000 0.000 1.855 5 A HA -0.161 4.159 4.320 -0.000 0.000 0.213 5 A C 1.753 179.337 177.584 -0.000 0.000 1.195 5 A CA 2.043 54.080 52.037 -0.000 0.000 0.610 5 A CB -0.535 18.465 19.000 -0.000 0.000 0.837 5 A HN -0.012 8.138 8.150 -0.000 0.000 0.444 6 M N -2.337 117.263 119.600 -0.000 0.000 2.116 6 M HA -0.376 4.104 4.480 -0.000 0.000 0.255 6 M C 2.120 178.420 176.300 -0.000 0.000 1.075 6 M CA 3.358 58.658 55.300 -0.000 0.000 1.087 6 M CB -0.397 32.203 32.600 -0.000 0.000 1.340 6 M HN -0.338 7.952 8.290 -0.000 0.000 0.402 7 L N -2.892 118.331 121.223 -0.000 0.000 2.131 7 L HA -0.149 4.191 4.340 -0.000 0.000 0.206 7 L C 1.129 177.999 176.870 -0.000 0.000 1.087 7 L CA 1.802 56.642 54.840 -0.000 0.000 0.767 7 L CB 0.220 42.279 42.059 -0.000 0.000 0.917 7 L HN -0.542 7.684 8.230 -0.000 0.004 0.441 8 L N -3.226 117.997 121.223 -0.000 0.000 2.998 8 L HA -0.001 4.339 4.340 -0.000 0.000 0.234 8 L C -0.099 176.771 176.870 -0.000 0.000 1.350 8 L CA -0.659 54.181 54.840 -0.000 0.000 1.202 8 L CB -2.890 39.169 42.059 -0.000 0.000 1.583 8 L HN -0.558 7.584 8.230 -0.000 0.089 0.456 9 R N 0.278 120.778 120.500 -0.000 0.000 2.234 9 R HA -0.230 4.110 4.340 -0.000 0.000 0.209 9 R C 0.311 176.611 176.300 -0.000 0.000 1.077 9 R CA 2.347 58.447 56.100 -0.000 0.000 0.866 9 R CB 0.368 30.668 30.300 -0.000 0.000 0.764 9 R HN -0.617 7.565 8.270 -0.000 0.087 0.459 10 S N -2.366 113.334 115.700 -0.000 0.000 2.327 10 S HA 0.097 4.567 4.470 -0.000 0.000 0.203 10 S C -0.261 174.339 174.600 -0.000 0.000 1.326 10 S CA -0.449 57.751 58.200 -0.000 0.000 1.248 10 S CB -0.167 63.033 63.200 -0.000 0.000 1.199 10 S HN -0.173 8.137 8.310 -0.000 0.000 0.422 11 C N 3.147 122.447 119.300 -0.000 0.000 2.489 11 C HA 0.024 4.484 4.460 -0.000 0.000 0.279 11 C C -0.788 174.202 174.990 -0.000 0.000 1.266 11 C CA 1.633 60.651 59.018 -0.000 0.000 1.707 11 C CB -0.432 27.308 27.740 -0.000 0.000 2.059 11 C HN 0.168 8.398 8.230 -0.000 0.000 0.481 12 P HA 0.006 4.426 4.420 -0.000 0.000 0.263 12 P C -1.233 176.067 177.300 -0.000 0.000 1.601 12 P CA 0.157 63.257 63.100 -0.000 0.000 1.161 12 P CB -0.951 30.749 31.700 -0.000 0.000 1.730 13 V N 2.826 122.740 119.914 -0.000 0.000 3.379 13 V HA 0.010 4.130 4.120 -0.000 0.000 0.249 13 V C 0.945 177.039 176.094 -0.000 0.000 1.184 13 V CA -0.971 61.329 62.300 -0.000 0.000 1.106 13 V CB 0.854 32.677 31.823 -0.000 0.000 0.826 13 V HN -0.132 8.058 8.190 -0.000 0.000 0.465 14 L N -0.744 120.479 121.223 -0.000 0.000 1.970 14 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 14 L C -0.618 176.252 176.870 -0.000 0.000 1.071 14 L CA 1.524 56.364 54.840 -0.000 0.000 0.751 14 L CB 0.037 42.096 42.059 -0.000 0.000 0.889 14 L HN 0.027 8.257 8.230 -0.000 0.000 0.432 15 S N -2.403 113.297 115.700 -0.000 0.000 2.642 15 S HA -0.331 4.139 4.470 -0.000 0.000 0.308 15 S C -0.803 173.797 174.600 -0.000 0.000 1.255 15 S CA 1.366 59.566 58.200 -0.000 0.000 1.057 15 S CB 0.238 63.438 63.200 -0.000 0.000 0.785 15 S HN -0.479 7.831 8.310 -0.000 0.000 0.500 16 Q N 1.699 121.499 119.800 -0.000 0.000 2.447 16 Q HA -0.186 4.154 4.340 -0.000 0.000 0.316 16 Q C -1.484 174.516 176.000 -0.000 0.000 1.448 16 Q CA -0.010 55.792 55.803 -0.000 0.000 0.804 16 Q CB -0.595 28.143 28.738 -0.000 0.000 1.107 16 Q HN 0.290 8.560 8.270 -0.000 0.000 0.373 17 G N 0.497 109.297 108.800 -0.000 0.000 3.411 17 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.298 17 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.298 17 G C -2.240 172.660 174.900 -0.000 0.000 3.379 17 G CA -0.478 44.622 45.100 -0.000 0.000 0.608 17 G HN -0.164 8.126 8.290 -0.000 0.000 0.292 18 P HA -0.008 4.412 4.420 -0.000 0.000 0.215 18 P C 0.666 177.966 177.300 -0.000 0.000 1.157 18 P CA 0.840 63.940 63.100 -0.000 0.000 0.856 18 P CB 0.504 32.204 31.700 -0.000 0.000 0.786 19 T N -3.787 110.767 114.554 -0.000 0.000 13.126 19 T HA -0.357 3.993 4.350 -0.000 0.000 0.416 19 T C 0.224 174.924 174.700 -0.000 0.000 1.468 19 T CA 1.575 63.675 62.100 -0.000 0.000 2.402 19 T CB -1.556 67.312 68.868 -0.000 0.000 2.777 19 T HN -0.087 8.153 8.240 -0.000 0.000 0.620 20 G N 4.008 112.808 108.800 -0.000 0.000 2.396 20 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.288 20 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.288 20 G C -0.222 174.678 174.900 -0.000 0.000 0.926 20 G CA 1.212 46.312 45.100 -0.000 0.000 1.211 20 G HN -0.023 8.193 8.290 -0.000 0.074 0.496 21 L N -0.426 120.797 121.223 -0.000 0.000 3.025 21 L HA 0.140 4.480 4.340 -0.000 0.000 0.307 21 L C -0.961 175.909 176.870 -0.000 0.000 1.303 21 L CA -0.596 54.244 54.840 -0.000 0.000 0.817 21 L CB 0.188 42.247 42.059 -0.000 0.000 1.227 21 L HN -0.321 7.909 8.230 -0.000 0.000 0.571 22 L N -0.698 120.525 121.223 -0.000 0.000 2.575 22 L HA 0.137 4.477 4.340 -0.000 0.000 0.228 22 L C 1.560 178.430 176.870 -0.000 0.000 1.075 22 L CA 0.942 55.782 54.840 -0.000 0.000 0.867 22 L CB 0.264 42.323 42.059 -0.000 0.000 1.097 22 L HN -0.222 8.008 8.230 -0.000 0.000 0.485 23 G N -1.175 107.625 108.800 -0.000 0.000 2.603 23 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.214 23 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.214 23 G C 0.265 175.165 174.900 -0.000 0.000 1.140 23 G CA 0.428 45.528 45.100 -0.000 0.000 0.800 23 G HN -0.224 8.066 8.290 -0.000 0.000 0.533 24 K N 0.235 120.635 120.400 -0.000 0.000 3.207 24 K HA 0.297 4.617 4.320 -0.000 0.000 0.166 24 K C -0.888 175.712 176.600 -0.000 0.000 1.079 24 K CA -0.436 55.851 56.287 -0.000 0.000 0.818 24 K CB 0.972 33.472 32.500 -0.000 0.000 0.967 24 K HN -0.475 7.752 8.250 -0.000 0.023 0.594 25 V N -0.757 119.157 119.914 -0.000 0.000 3.305 25 V HA -0.154 3.966 4.120 -0.000 0.000 0.269 25 V C 1.029 177.123 176.094 -0.000 0.000 1.157 25 V CA 0.702 63.002 62.300 -0.000 0.000 1.157 25 V CB -1.442 30.381 31.823 -0.000 0.000 0.772 25 V HN 0.190 8.380 8.190 -0.000 0.000 0.498 26 A N 0.000 122.820 122.820 -0.000 0.000 2.254 26 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 26 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 26 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 26 A HN 0.000 8.082 8.150 -0.000 0.068 0.486