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 2jpw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MADESSDAAG EPQPAPAPVR RRXXANYRAY AT 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 A N 0.735 123.555 122.820 0.000 0.000 1.924 2 A HA 0.117 4.437 4.320 0.000 0.000 0.211 2 A C 0.074 177.658 177.584 0.000 0.000 1.198 2 A CA 0.287 52.325 52.037 0.000 0.000 0.657 2 A CB 0.259 19.259 19.000 0.000 0.000 0.852 2 A HN 0.456 8.606 8.150 0.000 0.000 0.454 3 D N -1.804 118.596 120.400 0.000 0.000 2.294 3 D HA 0.038 4.678 4.640 0.000 0.000 0.250 3 D C 0.441 176.742 176.300 0.000 0.000 1.058 3 D CA -0.611 53.390 54.000 0.000 0.000 0.950 3 D CB 1.883 42.683 40.800 0.000 0.000 1.158 3 D HN -0.104 8.267 8.370 0.000 0.000 0.453 4 E N -1.058 119.142 120.200 0.000 0.000 2.489 4 E HA 0.061 4.411 4.350 0.001 0.000 0.193 4 E C 0.837 177.438 176.600 0.000 0.000 1.057 4 E CA 1.206 57.606 56.400 0.000 0.000 0.866 4 E CB -0.106 29.594 29.700 0.001 0.000 0.916 4 E HN 0.425 8.786 8.360 0.000 0.000 0.500 5 S N 0.063 115.763 115.700 0.000 0.000 2.575 5 S HA 0.185 4.784 4.470 0.000 -0.129 0.215 5 S C 0.796 175.396 174.600 0.000 0.000 0.966 5 S CA 0.668 58.868 58.200 0.000 0.000 0.911 5 S CB 0.122 63.322 63.200 0.000 0.000 0.780 5 S HN -0.505 7.886 8.310 0.000 -0.081 0.514 6 S N 1.854 117.554 115.700 0.000 0.000 2.442 6 S HA -0.305 4.166 4.470 0.000 0.000 0.236 6 S C 0.969 175.569 174.600 0.000 0.000 1.007 6 S CA 4.023 62.223 58.200 0.000 0.000 0.965 6 S CB -0.565 62.635 63.200 0.000 0.000 0.773 6 S HN -0.069 8.215 8.310 0.000 0.026 0.504 7 D N -0.151 120.249 120.400 0.000 0.000 2.149 7 D HA -0.327 4.313 4.640 0.000 0.000 0.198 7 D C 0.815 177.115 176.300 0.000 0.000 0.990 7 D CA 3.005 57.005 54.000 0.000 0.000 0.839 7 D CB -0.601 40.199 40.800 0.000 0.000 0.948 7 D HN -0.274 8.052 8.370 0.000 0.045 0.460 8 A N -1.394 121.427 122.820 0.000 0.000 1.956 8 A HA -0.068 4.252 4.320 0.000 0.000 0.212 8 A C 1.230 178.815 177.584 0.000 0.000 1.188 8 A CA 1.308 53.345 52.037 0.000 0.000 0.675 8 A CB 0.108 19.109 19.000 0.000 0.000 0.845 8 A HN -0.614 7.520 8.150 0.000 0.015 0.455 9 A N -1.642 121.178 122.820 0.000 0.000 1.968 9 A HA -0.036 4.284 4.320 0.000 0.000 0.217 9 A C 0.915 178.499 177.584 0.000 0.000 1.169 9 A CA 1.708 53.745 52.037 0.000 0.000 0.638 9 A CB 0.338 19.338 19.000 0.000 0.000 0.812 9 A HN -0.551 7.599 8.150 0.000 0.000 0.446 10 G N -0.959 107.841 108.800 0.000 0.000 3.137 10 G HA2 0.096 4.056 3.960 0.000 0.000 0.163 10 G HA3 0.096 4.056 3.960 0.000 0.000 0.163 10 G C -1.302 173.598 174.900 0.000 0.000 1.602 10 G CA -0.825 44.275 45.100 0.000 0.000 1.067 10 G HN -0.271 7.895 8.290 0.000 0.124 0.568 11 E N 1.414 121.614 120.200 0.000 0.000 2.081 11 E HA 0.192 4.542 4.350 -0.000 0.000 0.281 11 E C -1.860 174.740 176.600 0.000 0.000 0.986 11 E CA -2.316 54.084 56.400 0.000 0.000 0.796 11 E CB 0.031 29.731 29.700 -0.000 0.000 1.085 11 E HN -0.018 8.342 8.360 0.000 0.000 0.398 12 P HA 0.161 4.685 4.420 0.000 -0.104 0.276 12 P C -0.639 176.661 177.300 0.000 0.000 1.235 12 P CA -0.266 62.834 63.100 0.000 0.000 0.772 12 P CB 0.676 32.376 31.700 0.000 0.000 0.871 13 Q N 3.822 123.622 119.800 0.000 0.000 2.306 13 Q HA 0.268 4.608 4.340 -0.000 0.000 0.241 13 Q C -1.633 174.367 176.000 0.000 0.000 0.948 13 Q CA -2.324 53.480 55.803 0.000 0.000 0.886 13 Q CB -0.533 28.205 28.738 0.000 0.000 1.227 13 Q HN 0.107 8.377 8.270 0.000 0.000 0.457 14 P HA 0.031 4.451 4.420 -0.000 0.000 0.276 14 P C -1.467 175.833 177.300 -0.000 0.000 1.230 14 P CA -0.098 63.002 63.100 -0.000 0.000 0.776 14 P CB 0.609 32.308 31.700 -0.000 0.000 0.888 15 A N 4.131 126.951 122.820 -0.000 0.000 2.401 15 A HA 0.152 4.472 4.320 0.000 0.000 0.259 15 A C -1.446 176.138 177.584 0.000 0.000 1.103 15 A CA -1.452 50.585 52.037 0.000 0.000 0.789 15 A CB -0.233 18.767 19.000 0.000 0.000 1.035 15 A HN 0.072 8.222 8.150 -0.000 0.000 0.491 16 P HA 0.029 4.449 4.420 -0.000 0.000 0.276 16 P C -1.466 175.834 177.300 0.000 0.000 1.230 16 P CA -0.232 62.868 63.100 0.000 0.000 0.776 16 P CB 0.694 32.394 31.700 0.000 0.000 0.888 17 A N 4.181 127.001 122.820 -0.000 0.000 2.401 17 A HA 0.194 4.514 4.320 -0.000 0.000 0.259 17 A C -1.477 176.107 177.584 -0.000 0.000 1.103 17 A CA -1.443 50.594 52.037 -0.001 0.000 0.789 17 A CB -0.220 18.779 19.000 -0.001 0.000 1.035 17 A HN 0.073 8.223 8.150 -0.001 0.000 0.491 18 P HA 0.130 4.551 4.420 0.002 0.000 0.275 18 P C -1.347 175.954 177.300 0.001 0.000 1.227 18 P CA -0.395 62.706 63.100 0.001 0.000 0.781 18 P CB 0.890 32.592 31.700 0.002 0.000 0.906 19 V N 0.778 120.693 119.914 0.002 0.000 2.732 19 V HA 0.095 4.214 4.120 -0.001 0.000 0.297 19 V C -0.381 175.714 176.094 0.003 0.000 1.060 19 V CA -0.953 61.347 62.300 0.001 0.000 1.038 19 V CB 1.631 33.455 31.823 0.001 0.000 1.003 19 V HN 0.028 8.220 8.190 0.003 0.000 0.481 20 R N 5.241 125.742 120.500 0.001 0.000 2.531 20 R HA 0.246 4.589 4.340 0.005 0.000 0.273 20 R C -0.615 175.690 176.300 0.008 0.000 1.070 20 R CA 0.312 56.414 56.100 0.004 0.000 1.112 20 R CB 0.431 30.731 30.300 0.001 0.000 1.049 20 R HN 0.245 8.514 8.270 -0.002 0.000 0.508 21 R N -1.217 119.291 120.500 0.013 0.000 2.432 21 R HA 0.107 4.461 4.340 0.023 0.000 0.260 21 R C -0.184 176.132 176.300 0.026 0.000 0.935 21 R CA -0.543 55.570 56.100 0.021 0.000 1.080 21 R CB 0.195 30.508 30.300 0.022 0.000 1.155 21 R HN 0.466 8.742 8.270 0.012 0.000 0.531 26 N N -0.719 118.040 118.700 0.097 0.000 2.300 26 N HA -0.144 4.643 4.740 0.079 0.000 0.179 26 N C 0.952 176.545 175.510 0.138 0.000 1.016 26 N CA 2.397 55.506 53.050 0.098 0.000 0.876 26 N CB 0.715 39.249 38.487 0.079 0.000 0.979 26 N HN 0.082 8.517 8.380 0.091 0.000 0.432 27 Y N -0.105 120.217 120.300 0.036 0.000 2.286 27 Y HA -0.357 4.215 4.550 0.037 0.000 0.293 27 Y C 0.521 176.475 175.900 0.090 0.000 1.124 27 Y CA 3.764 61.893 58.100 0.048 0.000 1.178 27 Y CB 0.057 38.530 38.460 0.021 0.000 1.010 27 Y HN 0.006 8.445 8.280 0.265 0.000 0.536 28 R N -1.794 118.795 120.500 0.150 0.000 2.119 28 R HA -0.291 4.070 4.340 0.034 0.000 0.222 28 R C 1.385 177.699 176.300 0.024 0.000 1.088 28 R CA 2.399 58.540 56.100 0.069 0.000 0.984 28 R CB -0.917 29.443 30.300 0.101 0.000 0.884 28 R HN -0.255 8.139 8.270 0.207 0.000 0.447 29 A N 0.307 123.155 122.820 0.048 0.000 1.972 29 A HA -0.137 4.331 4.320 0.015 -0.140 0.219 29 A C 1.192 178.793 177.584 0.029 0.000 1.169 29 A CA 2.217 54.275 52.037 0.035 0.000 0.635 29 A CB -0.688 18.344 19.000 0.053 0.000 0.810 29 A HN -0.351 7.843 8.150 0.073 0.000 0.446 30 Y N -1.096 119.141 120.300 -0.104 0.000 2.314 30 Y HA -0.266 4.233 4.550 -0.086 0.000 0.293 30 Y C 0.751 176.565 175.900 -0.143 0.000 1.129 30 Y CA 1.552 59.576 58.100 -0.127 0.000 1.201 30 Y CB 0.391 38.743 38.460 -0.181 0.000 0.999 30 Y HN -0.392 7.940 8.280 0.125 0.022 0.541 31 A N -2.210 120.539 122.820 -0.118 0.000 1.871 31 A HA 0.019 4.213 4.320 -0.209 0.000 0.211 31 A C 0.146 177.657 177.584 -0.121 0.000 1.207 31 A CA 1.247 53.192 52.037 -0.153 0.000 0.620 31 A CB 0.641 19.570 19.000 -0.119 0.000 0.860 31 A HN -0.310 7.712 8.150 -0.064 0.090 0.450 32 T N 0.000 114.510 114.554 -0.073 0.000 0.000 32 T HA 0.000 4.315 4.350 -0.059 0.000 0.000 32 T CA 0.000 62.069 62.100 -0.052 0.000 0.000 32 T CB 0.000 68.855 68.868 -0.021 0.000 0.000 32 T HN 0.000 8.097 8.240 -0.055 0.109 0.000