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 1a11_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSEKMSTAIS VLLAQAVFLL LTSQR 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 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N -1.438 114.261 115.700 -0.002 0.000 3.859 2 S HA -0.224 4.245 4.470 -0.002 0.000 0.678 2 S C 0.706 175.305 174.600 -0.003 0.000 1.658 2 S CA 0.381 58.579 58.200 -0.002 0.000 1.761 2 S CB 0.409 63.607 63.200 -0.003 0.000 0.350 2 S HN -0.045 8.264 8.310 -0.002 0.000 1.312 3 E N -0.702 119.496 120.200 -0.003 0.000 2.331 3 E HA -0.314 4.034 4.350 -0.003 0.000 0.199 3 E C 1.478 178.075 176.600 -0.005 0.000 1.008 3 E CA 2.581 58.978 56.400 -0.004 0.000 0.843 3 E CB -0.148 29.550 29.700 -0.004 0.000 0.761 3 E HN 0.533 8.891 8.360 -0.003 0.000 0.507 4 K N 0.100 120.497 120.400 -0.005 0.000 1.973 4 K HA -0.219 4.097 4.320 -0.007 0.000 0.210 4 K C 2.371 178.968 176.600 -0.006 0.000 1.045 4 K CA 2.770 59.054 56.287 -0.006 0.000 0.937 4 K CB -0.541 31.956 32.500 -0.006 0.000 0.721 4 K HN -0.322 7.874 8.250 -0.004 0.051 0.438 5 M N -0.663 118.934 119.600 -0.005 0.000 2.446 5 M HA -0.217 4.259 4.480 -0.005 0.000 0.263 5 M C 2.139 178.436 176.300 -0.005 0.000 1.066 5 M CA 2.412 57.709 55.300 -0.005 0.000 1.087 5 M CB -0.363 32.235 32.600 -0.003 0.000 1.406 5 M HN -0.507 7.780 8.290 -0.004 0.000 0.459 6 S N -0.858 114.839 115.700 -0.004 0.000 2.414 6 S HA -0.187 4.281 4.470 -0.003 0.000 0.227 6 S C 1.635 176.232 174.600 -0.005 0.000 1.022 6 S CA 3.339 61.536 58.200 -0.004 0.000 0.958 6 S CB 0.088 63.287 63.200 -0.003 0.000 0.797 6 S HN -0.222 7.927 8.310 -0.004 0.158 0.493 7 T N 0.918 115.468 114.554 -0.008 0.000 3.067 7 T HA -0.073 4.271 4.350 -0.010 0.000 0.261 7 T C 1.599 176.291 174.700 -0.014 0.000 1.110 7 T CA 2.513 64.606 62.100 -0.011 0.000 1.113 7 T CB -0.435 68.426 68.868 -0.012 0.000 0.917 7 T HN -0.219 7.914 8.240 -0.007 0.102 0.499 8 A N 1.857 124.670 122.820 -0.011 0.000 1.911 8 A HA -0.002 4.309 4.320 -0.017 0.000 0.212 8 A C 1.578 179.156 177.584 -0.010 0.000 1.189 8 A CA 2.593 54.622 52.037 -0.013 0.000 0.639 8 A CB -0.371 18.623 19.000 -0.010 0.000 0.839 8 A HN -0.336 7.666 8.150 -0.009 0.143 0.449 9 I N -5.377 115.189 120.570 -0.007 0.000 2.500 9 I HA -0.280 3.888 4.170 -0.003 0.000 0.252 9 I C 1.767 177.883 176.117 -0.003 0.000 1.142 9 I CA 3.192 64.490 61.300 -0.004 0.000 1.451 9 I CB -0.328 37.671 38.000 -0.002 0.000 1.093 9 I HN -0.359 7.847 8.210 -0.006 0.000 0.430 10 S N 0.632 116.330 115.700 -0.004 0.000 2.362 10 S HA -0.102 4.370 4.470 0.003 0.000 0.221 10 S C 1.665 176.261 174.600 -0.006 0.000 1.032 10 S CA 3.548 61.747 58.200 -0.002 0.000 0.973 10 S CB -0.299 62.900 63.200 -0.002 0.000 0.849 10 S HN -0.581 7.709 8.310 -0.006 0.017 0.465 11 V N 2.116 122.021 119.914 -0.016 0.000 2.594 11 V HA -0.390 3.709 4.120 -0.036 0.000 0.253 11 V C 1.137 177.216 176.094 -0.026 0.000 1.069 11 V CA 3.564 65.846 62.300 -0.030 0.000 1.082 11 V CB -0.267 31.531 31.823 -0.041 0.000 0.680 11 V HN -0.605 7.469 8.190 -0.015 0.106 0.469 12 L N -0.964 120.251 121.223 -0.014 0.000 2.017 12 L HA -0.361 3.972 4.340 -0.012 0.000 0.208 12 L C 1.904 178.777 176.870 0.005 0.000 1.073 12 L CA 3.316 58.152 54.840 -0.007 0.000 0.745 12 L CB -0.511 41.547 42.059 -0.003 0.000 0.894 12 L HN -0.670 7.431 8.230 -0.012 0.121 0.432 13 L N -2.442 118.787 121.223 0.010 0.000 2.109 13 L HA -0.277 4.079 4.340 0.026 0.000 0.207 13 L C 2.129 179.024 176.870 0.042 0.000 1.086 13 L CA 1.838 56.692 54.840 0.025 0.000 0.760 13 L CB -2.049 40.024 42.059 0.022 0.000 0.910 13 L HN -0.786 7.447 8.230 0.006 0.000 0.437 14 A N -0.434 122.405 122.820 0.032 0.000 1.884 14 A HA -0.490 3.886 4.320 0.094 0.000 0.219 14 A C 2.577 180.218 177.584 0.095 0.000 1.197 14 A CA 3.388 55.458 52.037 0.056 0.000 0.637 14 A CB -0.973 18.020 19.000 -0.011 0.000 0.827 14 A HN -0.034 8.124 8.150 0.014 0.000 0.450 15 Q N -1.783 118.032 119.800 0.025 0.000 2.046 15 Q HA -0.311 4.076 4.340 0.079 0.000 0.200 15 Q C 2.314 178.390 176.000 0.127 0.000 0.975 15 Q CA 2.966 58.804 55.803 0.058 0.000 0.836 15 Q CB 0.077 28.807 28.738 -0.013 0.000 0.896 15 Q HN -0.569 7.694 8.270 -0.011 0.000 0.428 16 A N -0.009 122.856 122.820 0.075 0.000 1.896 16 A HA -0.300 4.053 4.320 0.056 0.000 0.220 16 A C 2.643 180.277 177.584 0.082 0.000 1.206 16 A CA 3.239 55.315 52.037 0.065 0.000 0.647 16 A CB -0.713 18.313 19.000 0.042 0.000 0.828 16 A HN -0.468 7.711 8.150 0.049 0.000 0.455 17 V N -3.223 116.749 119.914 0.097 0.000 2.951 17 V HA -0.235 3.914 4.120 0.049 0.000 0.255 17 V C 1.538 177.694 176.094 0.103 0.000 1.088 17 V CA 1.878 64.225 62.300 0.079 0.000 1.109 17 V CB -1.102 30.761 31.823 0.066 0.000 0.724 17 V HN -0.274 7.976 8.190 0.099 0.000 0.471 18 F N 2.194 122.144 119.950 -0.000 0.000 2.025 18 F HA -0.471 4.056 4.527 -0.000 0.000 0.297 18 F C 1.630 177.430 175.800 -0.000 0.000 1.132 18 F CA 5.093 63.093 58.000 -0.000 0.000 1.191 18 F CB -0.029 38.971 39.000 -0.000 0.000 0.963 18 F HN -0.411 7.935 8.300 0.305 0.137 0.481 19 L N -3.657 117.682 121.223 0.193 0.000 2.131 19 L HA -0.263 4.116 4.340 0.066 0.000 0.210 19 L C 2.574 179.450 176.870 0.010 0.000 1.092 19 L CA 2.172 57.061 54.840 0.082 0.000 0.759 19 L CB -0.601 41.514 42.059 0.094 0.000 0.903 19 L HN -0.387 8.007 8.230 0.274 0.000 0.435 20 L N -1.112 120.120 121.223 0.015 0.000 2.131 20 L HA -0.293 4.046 4.340 -0.001 0.000 0.210 20 L C 1.833 178.678 176.870 -0.041 0.000 1.092 20 L CA 2.896 57.732 54.840 -0.006 0.000 0.759 20 L CB -0.489 41.574 42.059 0.005 0.000 0.903 20 L HN -0.773 7.376 8.230 0.048 0.110 0.435 21 L N -1.236 119.935 121.223 -0.086 0.000 2.062 21 L HA -0.218 4.071 4.340 -0.086 0.000 0.202 21 L C 1.271 178.065 176.870 -0.127 0.000 1.079 21 L CA 3.647 58.413 54.840 -0.123 0.000 0.755 21 L CB -0.196 41.742 42.059 -0.200 0.000 0.913 21 L HN -0.015 8.027 8.230 -0.095 0.131 0.445 22 T N -2.032 112.418 114.554 -0.174 0.000 2.760 22 T HA -0.469 3.802 4.350 -0.132 0.000 0.269 22 T C 2.677 177.338 174.700 -0.065 0.000 1.047 22 T CA 3.643 65.668 62.100 -0.125 0.000 1.139 22 T CB -0.861 67.941 68.868 -0.111 0.000 0.855 22 T HN -0.376 7.715 8.240 -0.248 0.000 0.471 23 S N 0.267 115.938 115.700 -0.048 0.000 2.357 23 S HA -0.117 4.340 4.470 -0.021 0.000 0.221 23 S C 1.282 175.865 174.600 -0.029 0.000 1.031 23 S CA 2.494 60.677 58.200 -0.027 0.000 0.982 23 S CB 0.235 63.426 63.200 -0.014 0.000 0.853 23 S HN -0.310 7.946 8.310 -0.053 0.022 0.458 24 Q N -2.045 117.734 119.800 -0.035 0.000 2.373 24 Q HA -0.034 4.292 4.340 -0.023 0.000 0.206 24 Q C -0.269 175.708 176.000 -0.037 0.000 0.942 24 Q CA 0.432 56.217 55.803 -0.030 0.000 0.953 24 Q CB 0.578 29.299 28.738 -0.029 0.000 1.022 24 Q HN -0.668 7.512 8.270 -0.041 0.065 0.502 25 R N 0.000 120.473 120.500 -0.046 0.000 0.000 25 R HA 0.000 4.316 4.340 -0.039 0.000 0.000 25 R CA 0.000 56.071 56.100 -0.048 0.000 0.000 25 R CB 0.000 30.259 30.300 -0.069 0.000 0.000 25 R HN 0.000 8.021 8.270 -0.049 0.219 0.000