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 1g92_1_A DATA FIRST_RESID 1 DATA SEQUENCE FLPLLILGSL LMTPPVIQAI HDAQR 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 F HA 0.000 4.523 4.527 -0.006 0.000 0.279 1 F C 0.000 175.798 175.800 -0.004 0.000 0.967 1 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 1 F CB 0.000 38.997 39.000 -0.005 0.000 1.145 2 L N 1.571 122.765 121.223 -0.050 0.000 2.125 2 L HA -0.292 4.016 4.340 -0.054 0.000 0.234 2 L C -1.226 175.384 176.870 -0.434 0.000 1.110 2 L CA 5.359 60.091 54.840 -0.179 0.000 0.832 2 L CB -2.657 39.428 42.059 0.044 0.000 0.922 2 L HN 0.369 8.886 8.230 0.478 0.000 0.449 3 P HA -0.075 4.114 4.420 -0.386 0.000 0.214 3 P C 1.717 178.759 177.300 -0.431 0.000 1.167 3 P CA 2.498 65.217 63.100 -0.636 0.000 0.882 3 P CB -0.593 30.662 31.700 -0.742 0.000 0.777 4 L N -2.317 118.609 121.223 -0.495 0.000 2.083 4 L HA -0.224 4.027 4.340 -0.147 0.000 0.209 4 L C 2.591 179.385 176.870 -0.126 0.000 1.083 4 L CA 3.404 58.127 54.840 -0.195 0.000 0.752 4 L CB -0.651 41.373 42.059 -0.059 0.000 0.899 4 L HN -0.282 7.470 8.230 -0.871 -0.044 0.433 5 L N -0.690 120.448 121.223 -0.141 0.000 1.976 5 L HA -0.339 3.978 4.340 -0.038 0.000 0.209 5 L C 2.283 179.110 176.870 -0.072 0.000 1.071 5 L CA 3.511 58.309 54.840 -0.071 0.000 0.746 5 L CB -1.106 40.926 42.059 -0.045 0.000 0.890 5 L HN 1.029 8.975 8.230 -0.221 0.151 0.432 6 I N -5.797 114.714 120.570 -0.098 0.000 2.286 6 I HA -0.448 3.692 4.170 -0.051 0.000 0.248 6 I C 1.413 177.490 176.117 -0.067 0.000 1.115 6 I CA 2.835 64.091 61.300 -0.074 0.000 1.392 6 I CB -0.104 37.849 38.000 -0.079 0.000 1.065 6 I HN -0.660 7.466 8.210 -0.141 0.000 0.418 7 L N -1.258 119.912 121.223 -0.087 0.000 1.994 7 L HA -0.167 4.139 4.340 -0.057 0.000 0.208 7 L C 2.733 179.577 176.870 -0.045 0.000 1.071 7 L CA 2.468 57.268 54.840 -0.067 0.000 0.745 7 L CB 0.144 42.155 42.059 -0.080 0.000 0.892 7 L HN 0.242 8.206 8.230 -0.123 0.191 0.431 8 G N -0.698 108.077 108.800 -0.043 0.000 2.440 8 G HA2 -0.330 3.618 3.960 -0.021 0.000 0.218 8 G HA3 -0.330 3.617 3.960 -0.022 0.000 0.218 8 G C 1.085 175.972 174.900 -0.022 0.000 1.154 8 G CA 2.033 47.117 45.100 -0.026 0.000 0.767 8 G HN 0.656 8.784 8.290 -0.055 0.128 0.552 9 S N -0.043 115.642 115.700 -0.025 0.000 2.679 9 S HA 0.100 4.561 4.470 -0.015 0.000 0.233 9 S C -0.523 174.065 174.600 -0.020 0.000 0.951 9 S CA -0.272 57.916 58.200 -0.019 0.000 0.973 9 S CB 0.131 63.320 63.200 -0.018 0.000 0.778 9 S HN -0.325 7.888 8.310 -0.033 0.077 0.477 10 L N 4.051 125.261 121.223 -0.023 0.000 2.719 10 L HA 0.242 4.570 4.340 -0.020 0.000 0.236 10 L C -1.549 175.311 176.870 -0.016 0.000 1.285 10 L CA -0.742 54.085 54.840 -0.022 0.000 1.222 10 L CB -2.576 39.466 42.059 -0.028 0.000 1.493 10 L HN 0.206 8.213 8.230 -0.025 0.208 0.415 11 L N 2.495 123.710 121.223 -0.013 0.000 2.920 11 L HA 0.028 4.362 4.340 -0.010 0.000 0.168 11 L C 0.661 177.526 176.870 -0.008 0.000 1.141 11 L CA 1.057 55.891 54.840 -0.010 0.000 0.859 11 L CB 0.839 42.893 42.059 -0.009 0.000 1.398 11 L HN -0.524 7.649 8.230 -0.012 0.049 0.517 12 M N -1.512 118.084 119.600 -0.007 0.000 2.747 12 M HA 0.204 4.681 4.480 -0.006 0.000 0.402 12 M C -1.190 175.106 176.300 -0.006 0.000 1.238 12 M CA 0.061 55.358 55.300 -0.006 0.000 0.877 12 M CB 1.035 33.632 32.600 -0.005 0.000 1.424 12 M HN -0.293 7.992 8.290 -0.008 0.000 0.511 13 T N 2.106 116.656 114.554 -0.007 0.000 3.041 13 T HA 0.415 4.762 4.350 -0.005 0.000 0.321 13 T C -2.769 171.926 174.700 -0.008 0.000 1.184 13 T CA -1.572 60.524 62.100 -0.006 0.000 1.050 13 T CB 1.951 70.816 68.868 -0.006 0.000 1.159 13 T HN -0.393 7.842 8.240 -0.009 0.000 0.469 14 P HA 0.371 4.786 4.420 -0.009 0.000 0.277 14 P C -1.517 175.779 177.300 -0.007 0.000 1.271 14 P CA -2.135 60.961 63.100 -0.007 0.000 0.795 14 P CB -0.720 30.978 31.700 -0.003 0.000 1.101 15 P HA 0.078 4.491 4.420 -0.012 0.000 0.231 15 P C -1.101 176.202 177.300 0.005 0.000 1.756 15 P CA -0.608 62.488 63.100 -0.007 0.000 0.990 15 P CB -2.352 29.342 31.700 -0.010 0.000 1.973 16 V N -1.218 118.699 119.914 0.004 0.000 3.681 16 V HA -0.256 3.874 4.120 0.016 0.000 0.298 16 V C 1.546 177.649 176.094 0.016 0.000 1.097 16 V CA 0.896 63.203 62.300 0.012 0.000 1.125 16 V CB 0.562 32.389 31.823 0.007 0.000 1.140 16 V HN 0.026 8.159 8.190 -0.000 0.057 0.476 17 I N -5.344 115.240 120.570 0.023 0.000 4.407 17 I HA -0.638 3.548 4.170 0.026 0.000 0.066 17 I C 1.012 177.157 176.117 0.047 0.000 0.591 17 I CA 3.067 64.381 61.300 0.022 0.000 1.050 17 I CB -1.503 36.497 38.000 0.001 0.000 0.939 17 I HN 0.315 8.540 8.210 0.025 0.000 0.169 18 Q N -1.252 118.575 119.800 0.046 0.000 2.200 18 Q HA -0.060 4.340 4.340 0.099 0.000 0.197 18 Q C 2.137 178.218 176.000 0.135 0.000 0.953 18 Q CA 2.315 58.174 55.803 0.092 0.000 0.851 18 Q CB 1.378 30.145 28.738 0.048 0.000 0.938 18 Q HN 0.155 8.341 8.270 0.027 0.100 0.488 19 A N 0.652 123.513 122.820 0.069 0.000 1.865 19 A HA -0.291 4.054 4.320 0.042 0.000 0.217 19 A C 1.827 179.438 177.584 0.045 0.000 1.191 19 A CA 3.875 55.940 52.037 0.046 0.000 0.623 19 A CB -0.713 18.300 19.000 0.023 0.000 0.826 19 A HN 0.560 8.632 8.150 0.045 0.105 0.444 20 I N -4.936 115.665 120.570 0.052 0.000 2.286 20 I HA -0.493 3.690 4.170 0.021 0.000 0.248 20 I C 1.327 177.478 176.117 0.056 0.000 1.115 20 I CA 3.153 64.478 61.300 0.042 0.000 1.392 20 I CB -0.965 37.059 38.000 0.040 0.000 1.065 20 I HN -0.245 7.995 8.210 0.051 0.000 0.418 21 H N 1.000 120.070 119.070 0.001 0.000 2.326 21 H HA -0.322 4.236 4.556 0.003 0.000 0.301 21 H C 1.948 177.278 175.328 0.003 0.000 1.081 21 H CA 4.026 60.076 56.048 0.003 0.000 1.334 21 H CB 0.022 29.786 29.762 0.005 0.000 1.385 21 H HN -0.708 7.583 8.280 0.196 0.107 0.504 22 D N -0.325 119.985 120.400 -0.149 0.000 2.117 22 D HA -0.247 4.163 4.640 -0.384 0.000 0.197 22 D C 2.613 178.829 176.300 -0.141 0.000 0.987 22 D CA 3.436 57.321 54.000 -0.190 0.000 0.829 22 D CB 0.033 40.821 40.800 -0.021 0.000 0.961 22 D HN 0.408 8.641 8.370 0.081 0.186 0.460 23 A N -0.005 122.771 122.820 -0.074 0.000 2.067 23 A HA -0.155 4.136 4.320 -0.048 0.000 0.219 23 A C 1.621 179.167 177.584 -0.063 0.000 1.158 23 A CA 2.377 54.383 52.037 -0.051 0.000 0.661 23 A CB -0.596 18.390 19.000 -0.023 0.000 0.801 23 A HN 0.438 8.453 8.150 -0.039 0.111 0.452 24 Q N -2.773 116.975 119.800 -0.087 0.000 2.170 24 Q HA -0.201 4.113 4.340 -0.043 0.000 0.203 24 Q C 0.626 176.571 176.000 -0.091 0.000 0.976 24 Q CA 1.559 57.317 55.803 -0.075 0.000 0.858 24 Q CB 0.433 29.133 28.738 -0.064 0.000 0.907 24 Q HN -0.177 7.792 8.270 -0.104 0.238 0.433 25 R N 0.000 120.414 120.500 -0.143 0.000 0.000 25 R HA 0.000 4.286 4.340 -0.091 0.000 0.000 25 R CA 0.000 56.031 56.100 -0.115 0.000 0.000 25 R CB 0.000 30.206 30.300 -0.157 0.000 0.000 25 R HN 0.000 8.031 8.270 -0.204 0.117 0.000