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 2jby_1_B DATA FIRST_RESID 68 DATA SEQUENCE SSTMGQVGRQ LAIIGDDINR RYDSE 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 68 S HA 0.000 nan 4.470 nan 0.000 0.327 68 S C 0.000 174.601 174.600 0.001 0.000 1.055 68 S CA 0.000 58.200 58.200 0.001 0.000 1.107 68 S CB 0.000 63.200 63.200 0.001 0.000 0.593 69 S N -0.415 115.286 115.700 0.001 0.000 2.450 69 S HA -0.282 4.188 4.470 -0.000 0.000 0.248 69 S C 1.528 176.129 174.600 0.001 0.000 1.240 69 S CA 3.135 61.336 58.200 0.001 0.000 1.532 69 S CB -2.942 60.259 63.200 0.001 0.000 1.941 69 S HN 1.806 nan 8.310 nan 0.000 0.623 70 T N 1.420 115.975 114.554 0.001 0.000 2.777 70 T HA -0.027 4.323 4.350 -0.000 0.000 0.266 70 T C 1.974 176.675 174.700 0.001 0.000 1.040 70 T CA 1.854 63.955 62.100 0.001 0.000 1.141 70 T CB -0.506 68.363 68.868 0.001 0.000 0.868 70 T HN 0.837 nan 8.240 nan 0.000 0.444 71 M N -0.295 119.306 119.600 0.001 0.000 2.388 71 M HA 0.316 4.796 4.480 -0.000 0.000 0.265 71 M C 2.457 178.758 176.300 0.002 0.000 1.088 71 M CA 1.544 56.845 55.300 0.002 0.000 1.134 71 M CB -0.980 31.621 32.600 0.001 0.000 1.384 71 M HN 0.251 nan 8.290 nan 0.000 0.447 72 G N 1.026 109.827 108.800 0.002 0.000 2.418 72 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 72 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 72 G C 1.476 176.378 174.900 0.002 0.000 1.158 72 G CA 0.750 45.851 45.100 0.002 0.000 0.771 72 G HN 0.611 nan 8.290 nan 0.000 0.545 73 Q N -0.224 119.577 119.800 0.002 0.000 1.975 73 Q HA -0.119 4.221 4.340 -0.000 0.000 0.205 73 Q C 2.895 178.897 176.000 0.002 0.000 0.990 73 Q CA 1.744 57.548 55.803 0.002 0.000 0.845 73 Q CB -0.531 28.209 28.738 0.002 0.000 0.913 73 Q HN 0.335 nan 8.270 nan 0.000 0.420 74 V N 0.698 120.614 119.914 0.002 0.000 2.317 74 V HA -0.304 3.816 4.120 -0.000 0.000 0.251 74 V C 2.226 178.321 176.094 0.003 0.000 1.065 74 V CA 2.131 64.432 62.300 0.003 0.000 1.049 74 V CB -1.280 30.544 31.823 0.002 0.000 0.651 74 V HN 0.606 nan 8.190 nan 0.000 0.450 75 G N -1.148 107.654 108.800 0.003 0.000 2.421 75 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.216 75 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.216 75 G C 1.690 176.592 174.900 0.003 0.000 1.171 75 G CA 0.875 45.977 45.100 0.003 0.000 0.775 75 G HN 0.393 nan 8.290 nan 0.000 0.543 76 R N -0.362 120.140 120.500 0.003 0.000 2.115 76 R HA -0.149 4.191 4.340 -0.000 0.000 0.239 76 R C 2.871 179.174 176.300 0.004 0.000 1.133 76 R CA 1.922 58.025 56.100 0.003 0.000 0.935 76 R CB -0.259 30.043 30.300 0.003 0.000 0.853 76 R HN 0.291 nan 8.270 nan 0.000 0.433 77 Q N 0.288 120.090 119.800 0.004 0.000 2.096 77 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 77 Q C 2.307 178.311 176.000 0.006 0.000 0.982 77 Q CA 1.367 57.173 55.803 0.005 0.000 0.850 77 Q CB -0.265 28.476 28.738 0.005 0.000 0.901 77 Q HN 0.431 nan 8.270 nan 0.000 0.422 78 L N 0.062 121.288 121.223 0.005 0.000 2.046 78 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 78 L C 2.477 179.351 176.870 0.007 0.000 1.077 78 L CA 1.058 55.902 54.840 0.006 0.000 0.747 78 L CB -0.610 41.452 42.059 0.005 0.000 0.896 78 L HN 0.130 nan 8.230 nan 0.000 0.432 79 A N 0.259 123.083 122.820 0.007 0.000 1.902 79 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 79 A C 2.212 179.801 177.584 0.008 0.000 1.181 79 A CA 1.564 53.605 52.037 0.007 0.000 0.623 79 A CB -0.680 18.323 19.000 0.005 0.000 0.818 79 A HN 0.334 nan 8.150 nan 0.000 0.443 80 I N -0.438 120.137 120.570 0.008 0.000 2.091 80 I HA -0.320 3.850 4.170 -0.000 0.000 0.239 80 I C 2.382 178.506 176.117 0.013 0.000 1.061 80 I CA 1.770 63.076 61.300 0.009 0.000 1.317 80 I CB -0.353 37.652 38.000 0.008 0.000 1.031 80 I HN 0.327 nan 8.210 nan 0.000 0.401 81 I N 0.483 121.061 120.570 0.014 0.000 2.127 81 I HA -0.243 3.927 4.170 -0.000 0.000 0.241 81 I C 2.419 178.548 176.117 0.021 0.000 1.075 81 I CA 1.830 63.140 61.300 0.017 0.000 1.334 81 I CB -0.824 37.185 38.000 0.014 0.000 1.040 81 I HN 0.283 nan 8.210 nan 0.000 0.405 82 G N -0.822 107.988 108.800 0.017 0.000 2.708 82 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.210 82 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.210 82 G C 1.235 176.147 174.900 0.020 0.000 1.141 82 G CA 0.447 45.559 45.100 0.018 0.000 0.788 82 G HN 0.358 nan 8.290 nan 0.000 0.531 83 D N -0.070 120.342 120.400 0.019 0.000 2.323 83 D HA -0.054 4.586 4.640 -0.000 0.000 0.218 83 D C 1.464 177.778 176.300 0.023 0.000 0.973 83 D CA 0.203 54.213 54.000 0.017 0.000 0.890 83 D CB 0.366 41.172 40.800 0.011 0.000 1.011 83 D HN 0.189 nan 8.370 nan 0.000 0.499 84 D N -0.027 120.390 120.400 0.029 0.000 2.309 84 D HA -0.046 4.594 4.640 -0.000 0.000 0.212 84 D C 1.951 178.299 176.300 0.079 0.000 0.968 84 D CA 0.673 54.699 54.000 0.044 0.000 0.882 84 D CB 0.254 41.082 40.800 0.047 0.000 0.918 84 D HN 0.259 nan 8.370 nan 0.000 0.503 85 I N -0.603 120.006 120.570 0.066 0.000 3.284 85 I HA -0.035 4.135 4.170 -0.000 0.000 0.231 85 I C 0.898 177.059 176.117 0.073 0.000 1.041 85 I CA -0.068 61.279 61.300 0.079 0.000 1.478 85 I CB -0.135 37.894 38.000 0.048 0.000 1.340 85 I HN -0.192 nan 8.210 nan 0.000 0.449 86 N N 1.300 120.027 118.700 0.046 0.000 2.971 86 N HA 0.059 4.799 4.740 -0.000 0.000 0.294 86 N C 0.457 175.984 175.510 0.028 0.000 1.210 86 N CA 0.415 53.486 53.050 0.035 0.000 1.157 86 N CB -0.262 38.239 38.487 0.024 0.000 1.450 86 N HN 0.369 nan 8.380 nan 0.000 0.527 87 R N 0.025 120.544 120.500 0.031 0.000 1.579 87 R HA 0.032 4.372 4.340 -0.000 0.000 0.029 87 R C 0.703 177.003 176.300 0.000 0.000 0.821 87 R CA -0.295 55.813 56.100 0.013 0.000 3.524 87 R CB -0.229 30.076 30.300 0.008 0.000 0.740 87 R HN 0.030 nan 8.270 nan 0.000 0.580 88 R N 0.424 120.928 120.500 0.007 0.000 2.089 88 R HA 0.034 4.374 4.340 -0.000 0.000 0.222 88 R C 0.784 177.027 176.300 -0.094 0.000 1.151 88 R CA 1.936 58.007 56.100 -0.048 0.000 0.908 88 R CB -0.691 29.580 30.300 -0.049 0.000 0.813 88 R HN 0.245 nan 8.270 nan 0.000 0.440 89 Y N 1.244 121.544 120.300 -0.000 0.000 2.627 89 Y HA 0.033 4.583 4.550 -0.000 0.000 0.339 89 Y C 1.102 177.002 175.900 -0.000 0.000 1.137 89 Y CA -0.007 58.093 58.100 -0.000 0.000 1.361 89 Y CB -0.022 38.438 38.460 -0.000 0.000 1.180 89 Y HN 0.167 nan 8.280 nan 0.000 0.512 90 D N -1.507 118.940 120.400 0.078 0.000 3.180 90 D HA 0.118 4.758 4.640 -0.000 0.000 0.226 90 D C -0.065 176.250 176.300 0.025 0.000 1.252 90 D CA 0.061 54.093 54.000 0.053 0.000 1.287 90 D CB 0.445 41.269 40.800 0.040 0.000 0.919 90 D HN -0.032 nan 8.370 nan 0.000 0.186 91 S N -0.057 115.649 115.700 0.011 0.000 2.509 91 S HA 0.253 4.723 4.470 -0.000 0.000 0.297 91 S C -0.496 174.096 174.600 -0.012 0.000 1.118 91 S CA -0.610 57.590 58.200 0.000 0.000 1.074 91 S CB 0.806 64.007 63.200 0.002 0.000 1.038 91 S HN 0.302 nan 8.310 nan 0.000 0.498 92 E N 0.000 120.188 120.200 -0.020 0.000 0.000 92 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 92 E CA 0.000 56.381 56.400 -0.031 0.000 0.000 92 E CB 0.000 29.686 29.700 -0.024 0.000 0.000 92 E HN 0.000 nan 8.360 nan 0.000 0.000