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 2k4u_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGINVKcKHS RQcLKPcKDA GMRFGKcTNG KcHcTPK 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 V HA 0.000 4.147 4.120 0.045 0.000 0.244 1 V C 0.000 176.141 176.094 0.079 0.000 1.182 1 V CA 0.000 62.334 62.300 0.057 0.000 1.235 1 V CB 0.000 31.863 31.823 0.067 0.000 1.184 2 G N 6.516 115.353 108.800 0.062 0.000 2.499 2 G HA2 -0.150 3.868 3.960 0.017 0.000 0.232 2 G HA3 -0.150 3.862 3.960 0.087 0.000 0.232 2 G C -1.951 172.971 174.900 0.037 0.000 1.251 2 G CA -0.372 44.758 45.100 0.050 0.000 0.917 2 G HN -0.184 8.134 8.290 0.046 0.000 0.580 3 I N -3.732 116.860 120.570 0.038 0.000 3.322 3 I HA 0.292 4.477 4.170 0.025 0.000 0.313 3 I C -2.075 174.062 176.117 0.035 0.000 1.129 3 I CA -2.134 59.184 61.300 0.029 0.000 0.963 3 I CB 2.685 40.696 38.000 0.019 0.000 1.273 3 I HN 0.008 8.248 8.210 0.050 0.000 0.473 4 N N 1.838 120.554 118.700 0.026 0.000 2.804 4 N HA 0.218 4.976 4.740 0.029 0.000 0.251 4 N C -1.652 173.870 175.510 0.021 0.000 1.250 4 N CA -0.272 52.792 53.050 0.024 0.000 0.820 4 N CB 0.397 38.895 38.487 0.019 0.000 1.156 4 N HN 0.158 8.551 8.380 0.021 0.000 0.512 5 V N 3.238 123.166 119.914 0.024 0.000 2.925 5 V HA 0.226 4.356 4.120 0.017 0.000 0.311 5 V C -1.138 174.970 176.094 0.023 0.000 1.104 5 V CA -1.442 60.871 62.300 0.021 0.000 0.954 5 V CB 3.920 35.756 31.823 0.021 0.000 1.022 5 V HN -0.120 8.088 8.190 0.030 0.000 0.427 6 K N 3.802 124.213 120.400 0.019 0.000 2.149 6 K HA 0.078 4.409 4.320 0.018 0.000 0.245 6 K C -0.249 176.365 176.600 0.024 0.000 1.024 6 K CA 0.533 56.831 56.287 0.018 0.000 0.899 6 K CB 0.831 33.339 32.500 0.013 0.000 1.038 6 K HN 0.250 8.510 8.250 0.017 0.000 0.496 7 c N -1.261 117.353 118.600 0.022 0.000 3.241 7 c HA 0.401 4.993 4.570 0.037 0.000 0.312 7 c C -0.995 173.105 174.090 0.017 0.000 1.350 7 c CA -1.943 54.404 56.329 0.030 0.000 1.415 7 c CB 2.069 44.604 42.510 0.041 0.000 1.770 7 c HN 0.248 8.487 8.230 0.015 0.000 0.466 8 K N -1.509 118.910 120.400 0.033 0.000 2.464 8 K HA 0.086 4.376 4.320 -0.051 0.000 0.206 8 K C -0.456 176.081 176.600 -0.105 0.000 1.186 8 K CA 0.818 57.103 56.287 -0.004 0.000 0.990 8 K CB 0.717 33.258 32.500 0.068 0.000 1.003 8 K HN 0.225 8.514 8.250 0.065 0.000 0.562 9 H N -2.883 116.196 119.070 0.016 0.000 3.358 9 H HA 0.084 4.650 4.556 0.016 0.000 0.125 9 H C -0.261 175.081 175.328 0.024 0.000 1.179 9 H CA 0.607 56.666 56.048 0.017 0.000 1.078 9 H CB 2.368 32.139 29.762 0.015 0.000 0.957 9 H HN -0.410 7.946 8.280 0.127 0.000 0.237 10 S N -1.021 114.784 115.700 0.175 0.000 5.361 10 S HA -0.031 4.570 4.470 0.094 -0.075 0.140 10 S C 1.178 175.827 174.600 0.082 0.000 1.100 10 S CA 0.349 58.615 58.200 0.109 0.000 1.373 10 S CB -0.078 63.185 63.200 0.104 0.000 1.803 10 S HN -0.292 8.139 8.310 0.202 0.000 0.495 11 R N 3.388 123.929 120.500 0.068 0.000 2.159 11 R HA -0.355 4.006 4.340 0.034 0.000 0.237 11 R C 1.355 177.676 176.300 0.034 0.000 1.131 11 R CA 3.111 59.233 56.100 0.037 0.000 0.982 11 R CB -0.094 30.213 30.300 0.011 0.000 0.868 11 R HN 0.457 8.771 8.270 0.074 0.000 0.453 12 Q N -3.443 116.387 119.800 0.049 0.000 2.364 12 Q HA -0.164 4.194 4.340 0.029 0.000 0.207 12 Q C 0.986 177.008 176.000 0.037 0.000 0.970 12 Q CA 1.808 57.636 55.803 0.043 0.000 0.888 12 Q CB -0.334 28.439 28.738 0.058 0.000 0.951 12 Q HN -0.323 7.965 8.270 0.071 0.025 0.469 13 c N -0.523 118.102 118.600 0.043 0.000 2.485 13 c HA -0.019 4.570 4.570 0.031 0.000 0.277 13 c C 1.268 175.371 174.090 0.022 0.000 1.376 13 c CA 0.679 57.029 56.329 0.035 0.000 1.759 13 c CB -0.686 41.853 42.510 0.049 0.000 1.970 13 c HN 0.041 8.145 8.230 0.053 0.157 0.509 14 L N 0.725 121.961 121.223 0.021 0.000 2.083 14 L HA -0.443 3.899 4.340 0.004 0.000 0.209 14 L C 2.159 179.029 176.870 -0.001 0.000 1.083 14 L CA 3.128 57.972 54.840 0.007 0.000 0.752 14 L CB -0.477 41.585 42.059 0.005 0.000 0.899 14 L HN -0.609 7.535 8.230 0.029 0.103 0.433 15 K N -0.573 119.829 120.400 0.003 0.000 1.987 15 K HA -0.236 4.082 4.320 -0.004 0.000 0.216 15 K C -0.778 175.822 176.600 -0.000 0.000 1.051 15 K CA 5.262 61.550 56.287 0.001 0.000 0.942 15 K CB -2.518 29.985 32.500 0.004 0.000 0.722 15 K HN -0.529 7.727 8.250 0.009 0.000 0.444 16 P HA -0.015 4.407 4.420 0.002 0.000 0.219 16 P C 1.584 178.883 177.300 -0.001 0.000 1.150 16 P CA 2.374 65.476 63.100 0.004 0.000 0.814 16 P CB -0.375 31.331 31.700 0.009 0.000 0.787 17 c N -0.613 117.985 118.600 -0.004 0.000 2.432 17 c HA -0.264 4.298 4.570 -0.012 0.000 0.277 17 c C 2.407 176.488 174.090 -0.015 0.000 1.249 17 c CA 3.997 60.319 56.329 -0.012 0.000 1.725 17 c CB -1.609 40.890 42.510 -0.019 0.000 2.028 17 c HN 0.119 8.349 8.230 -0.000 0.000 0.477 18 K N 0.162 120.551 120.400 -0.018 0.000 2.057 18 K HA -0.207 4.271 4.320 -0.029 -0.176 0.206 18 K C 3.076 179.666 176.600 -0.017 0.000 1.050 18 K CA 3.162 59.435 56.287 -0.023 0.000 0.935 18 K CB -0.129 32.354 32.500 -0.028 0.000 0.715 18 K HN 0.040 8.281 8.250 -0.015 0.000 0.439 19 D N -0.026 120.367 120.400 -0.011 0.000 2.178 19 D HA -0.165 4.469 4.640 -0.009 0.000 0.202 19 D C 1.435 177.731 176.300 -0.006 0.000 0.974 19 D CA 2.431 56.426 54.000 -0.008 0.000 0.841 19 D CB 0.099 40.896 40.800 -0.005 0.000 0.953 19 D HN -0.398 7.966 8.370 -0.010 0.000 0.478 20 A N -3.169 119.648 122.820 -0.005 0.000 2.121 20 A HA -0.056 4.263 4.320 -0.001 0.000 0.218 20 A C 0.602 178.184 177.584 -0.003 0.000 1.154 20 A CA 0.648 52.683 52.037 -0.003 0.000 0.679 20 A CB 0.283 19.282 19.000 -0.001 0.000 0.795 20 A HN -0.102 8.045 8.150 -0.005 0.000 0.458 21 G N -4.504 104.292 108.800 -0.007 0.000 2.179 21 G HA2 -0.330 3.623 3.960 -0.011 0.000 0.220 21 G HA3 -0.330 3.627 3.960 -0.005 0.000 0.220 21 G C -0.727 174.168 174.900 -0.008 0.000 0.990 21 G CA -0.395 44.701 45.100 -0.008 0.000 0.646 21 G HN -0.475 7.633 8.290 -0.010 0.176 0.517 22 M N -0.152 119.443 119.600 -0.008 0.000 2.163 22 M HA 0.182 4.665 4.480 0.004 0.000 0.305 22 M C -0.408 175.881 176.300 -0.019 0.000 1.166 22 M CA -0.192 55.106 55.300 -0.005 0.000 1.132 22 M CB 0.544 33.141 32.600 -0.004 0.000 1.413 22 M HN -0.764 7.468 8.290 -0.009 0.053 0.478 23 R N 0.654 121.147 120.500 -0.012 0.000 2.056 23 R HA 0.093 4.372 4.340 -0.101 0.000 0.215 23 R C 0.650 176.870 176.300 -0.133 0.000 1.205 23 R CA 1.264 57.316 56.100 -0.081 0.000 1.020 23 R CB 1.303 31.552 30.300 -0.085 0.000 0.911 23 R HN -0.145 8.141 8.270 0.027 0.000 0.451 24 F N -0.794 119.114 119.950 -0.069 0.000 2.444 24 F HA -0.030 4.463 4.527 -0.058 0.000 0.331 24 F C -0.110 175.609 175.800 -0.136 0.000 1.167 24 F CA 1.015 58.960 58.000 -0.091 0.000 1.262 24 F CB 1.167 40.107 39.000 -0.101 0.000 1.196 24 F HN -0.732 7.697 8.300 0.216 0.000 0.583 25 G N 1.089 109.962 108.800 0.121 0.000 2.659 25 G HA2 0.237 4.364 3.960 -0.076 0.000 0.291 25 G HA3 0.237 4.203 3.960 0.011 0.000 0.291 25 G C -2.340 172.600 174.900 0.067 0.000 1.379 25 G CA 0.255 45.365 45.100 0.017 0.000 1.254 25 G HN 0.131 8.566 8.290 0.240 0.000 0.590 26 K N 2.959 123.399 120.400 0.066 0.000 2.551 26 K HA 0.421 4.801 4.320 0.101 0.000 0.269 26 K C -2.072 174.609 176.600 0.136 0.000 0.949 26 K CA -1.408 54.954 56.287 0.125 0.000 0.849 26 K CB 4.771 37.375 32.500 0.173 0.000 1.411 26 K HN 0.802 9.052 8.250 -0.000 0.000 0.432 27 c N 4.336 122.999 118.600 0.104 0.000 2.555 27 c HA 0.446 5.235 4.570 0.084 -0.168 0.385 27 c C 0.141 174.275 174.090 0.074 0.000 1.296 27 c CA -0.038 56.341 56.329 0.083 0.000 1.757 27 c CB -1.661 40.886 42.510 0.061 0.000 2.445 27 c HN 0.517 8.805 8.230 0.097 0.000 0.571 28 T N 8.711 123.304 114.554 0.065 0.000 2.916 28 T HA 0.219 4.572 4.350 0.005 0.000 0.305 28 T C -1.165 173.534 174.700 -0.002 0.000 1.119 28 T CA -0.915 61.194 62.100 0.014 0.000 1.008 28 T CB 1.008 69.854 68.868 -0.037 0.000 1.129 28 T HN 0.835 9.123 8.240 0.079 0.000 0.480 29 N N 3.767 122.455 118.700 -0.020 0.000 2.678 29 N HA -0.282 4.445 4.740 -0.022 0.000 0.249 29 N C -0.761 174.744 175.510 -0.008 0.000 1.119 29 N CA 0.904 53.942 53.050 -0.019 0.000 0.718 29 N CB -0.618 37.852 38.487 -0.028 0.000 1.060 29 N HN 0.684 9.048 8.380 -0.027 0.000 0.552 30 G N -6.633 102.165 108.800 -0.004 0.000 2.153 30 G HA2 -0.490 3.465 3.960 -0.008 0.000 0.252 30 G HA3 -0.490 3.466 3.960 -0.007 0.000 0.252 30 G C -1.466 173.439 174.900 0.008 0.000 0.994 30 G CA 0.013 45.111 45.100 -0.003 0.000 0.698 30 G HN 0.087 8.344 8.290 -0.005 0.030 0.521 31 K N -2.235 118.177 120.400 0.021 0.000 2.512 31 K HA 0.474 4.905 4.320 0.028 -0.094 0.263 31 K C -2.061 174.574 176.600 0.058 0.000 0.966 31 K CA -1.468 54.839 56.287 0.033 0.000 0.851 31 K CB 4.545 37.062 32.500 0.030 0.000 1.395 31 K HN -0.239 7.857 8.250 0.021 0.167 0.440 32 c N 2.755 121.391 118.600 0.059 0.000 2.629 32 c HA 0.126 4.859 4.570 0.081 -0.115 0.410 32 c C -0.889 173.268 174.090 0.112 0.000 1.339 32 c CA -0.078 56.295 56.329 0.073 0.000 1.810 32 c CB -1.178 41.359 42.510 0.046 0.000 2.549 32 c HN 0.463 8.721 8.230 0.045 0.000 0.589 33 H N 7.622 126.707 119.070 0.025 0.000 2.538 33 H HA 0.468 5.036 4.556 0.019 0.000 0.353 33 H C -1.905 173.450 175.328 0.044 0.000 1.109 33 H CA -0.944 55.118 56.048 0.024 0.000 1.192 33 H CB 3.179 32.947 29.762 0.009 0.000 1.555 33 H HN 0.514 8.888 8.280 0.156 0.000 0.518 34 c N 4.290 122.650 118.600 -0.399 0.000 2.971 34 c HA 0.640 5.110 4.570 -0.392 -0.135 0.310 34 c C -1.631 172.299 174.090 -0.268 0.000 1.285 34 c CA -1.555 54.568 56.329 -0.344 0.000 1.593 34 c CB 4.015 46.464 42.510 -0.102 0.000 2.076 34 c HN 0.593 8.744 8.230 -0.131 0.000 0.472 35 T N -1.333 113.164 114.554 -0.094 0.000 2.868 35 T HA 0.502 4.871 4.350 0.031 0.000 0.306 35 T C -2.714 172.040 174.700 0.090 0.000 1.224 35 T CA -3.057 59.061 62.100 0.030 0.000 1.012 35 T CB 0.829 69.728 68.868 0.052 0.000 1.221 35 T HN -0.121 8.103 8.240 -0.027 0.000 0.499 36 P HA 0.054 4.503 4.420 0.048 0.000 0.274 36 P C -0.027 177.331 177.300 0.098 0.000 1.256 36 P CA -0.774 62.366 63.100 0.068 0.000 0.795 36 P CB 0.421 32.150 31.700 0.048 0.000 1.038 37 K N 0.000 120.436 120.400 0.060 0.000 2.780 37 K HA 0.000 4.359 4.320 0.064 0.000 0.191 37 K CA 0.000 56.318 56.287 0.052 0.000 0.838 37 K CB 0.000 32.507 32.500 0.011 0.000 1.064 37 K HN 0.000 8.273 8.250 0.038 0.000 0.543