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 3oi5_1_7 DATA FIRST_RESID 1 DATA SEQUENCE MKRTWQPNRR KRAKTHGFRA RMRTPGGRKV LKRRRQKGRW RLTPAVRKR 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 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.609 32.600 0.016 0.000 1.302 2 K N 2.419 122.830 120.400 0.018 0.000 2.359 2 K HA -0.051 4.269 4.320 -0.000 0.000 0.256 2 K C -0.195 176.425 176.600 0.033 0.000 1.194 2 K CA 0.538 56.837 56.287 0.020 0.000 1.234 2 K CB -0.011 32.497 32.500 0.013 0.000 0.776 2 K HN 0.330 nan 8.250 nan 0.000 0.504 3 R N 0.795 121.324 120.500 0.047 0.000 2.602 3 R HA 0.169 4.509 4.340 -0.000 0.000 0.237 3 R C 1.656 178.013 176.300 0.096 0.000 1.219 3 R CA -0.195 55.946 56.100 0.069 0.000 1.121 3 R CB 0.038 30.389 30.300 0.085 0.000 1.408 3 R HN 0.723 nan 8.270 nan 0.000 0.559 4 T N -3.582 111.049 114.554 0.128 0.000 3.067 4 T HA 0.026 4.376 4.350 -0.000 0.000 0.261 4 T C 0.664 175.547 174.700 0.306 0.000 1.110 4 T CA 0.119 62.319 62.100 0.165 0.000 1.113 4 T CB 0.130 69.080 68.868 0.136 0.000 0.917 4 T HN 0.516 nan 8.240 nan 0.000 0.499 5 W N 2.557 123.864 121.300 0.012 0.000 2.308 5 W HA 0.387 5.047 4.660 -0.000 0.000 0.311 5 W C -0.932 175.596 176.519 0.015 0.000 1.088 5 W CA -0.998 56.356 57.345 0.015 0.000 1.309 5 W CB 0.780 30.247 29.460 0.012 0.000 1.229 5 W HN 0.080 nan 8.180 nan 0.000 0.427 6 Q N 6.014 125.581 119.800 -0.388 0.000 2.965 6 Q HA 0.236 4.576 4.340 -0.000 0.000 0.288 6 Q C -2.199 173.391 176.000 -0.683 0.000 0.974 6 Q CA -1.716 53.840 55.803 -0.410 0.000 0.849 6 Q CB 0.724 29.351 28.738 -0.186 0.000 1.280 6 Q HN 0.355 nan 8.270 nan 0.000 0.441 7 P HA -0.039 nan 4.420 nan 0.000 0.260 7 P C -0.307 176.731 177.300 -0.437 0.000 1.172 7 P CA 0.556 63.099 63.100 -0.928 0.000 0.760 7 P CB 0.337 31.699 31.700 -0.563 0.000 0.773 8 N N 2.283 120.780 118.700 -0.339 0.000 2.571 8 N HA 0.149 4.889 4.740 -0.000 0.000 0.286 8 N C 0.749 176.210 175.510 -0.083 0.000 1.138 8 N CA -0.699 52.250 53.050 -0.168 0.000 0.859 8 N CB 0.827 39.224 38.487 -0.150 0.000 1.414 8 N HN 0.012 nan 8.380 nan 0.000 0.529 9 R N 1.643 122.118 120.500 -0.040 0.000 2.083 9 R HA -0.146 4.194 4.340 -0.000 0.000 0.237 9 R C 2.153 178.462 176.300 0.013 0.000 1.137 9 R CA 1.500 57.606 56.100 0.010 0.000 0.951 9 R CB -0.150 30.159 30.300 0.014 0.000 0.851 9 R HN 0.560 nan 8.270 nan 0.000 0.434 10 R N 1.130 121.627 120.500 -0.006 0.000 2.082 10 R HA -0.224 4.116 4.340 -0.000 0.000 0.234 10 R C 2.187 178.485 176.300 -0.004 0.000 1.136 10 R CA 2.058 58.157 56.100 -0.003 0.000 0.935 10 R CB -0.145 30.148 30.300 -0.012 0.000 0.842 10 R HN -0.068 nan 8.270 nan 0.000 0.430 11 K N 0.808 121.196 120.400 -0.021 0.000 2.044 11 K HA -0.224 4.096 4.320 -0.000 0.000 0.210 11 K C 2.071 178.671 176.600 -0.000 0.000 1.049 11 K CA 2.125 58.396 56.287 -0.026 0.000 0.927 11 K CB -0.378 32.094 32.500 -0.047 0.000 0.713 11 K HN 0.114 nan 8.250 nan 0.000 0.443 12 R N -0.534 119.998 120.500 0.053 0.000 2.083 12 R HA -0.110 4.230 4.340 -0.000 0.000 0.237 12 R C 2.134 178.514 176.300 0.133 0.000 1.137 12 R CA 1.787 57.988 56.100 0.168 0.000 0.951 12 R CB -0.545 29.882 30.300 0.212 0.000 0.851 12 R HN 0.345 nan 8.270 nan 0.000 0.434 13 A N 0.244 123.115 122.820 0.086 0.000 1.929 13 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 13 A C 1.952 179.562 177.584 0.043 0.000 1.176 13 A CA 1.227 53.313 52.037 0.082 0.000 0.628 13 A CB -0.237 18.804 19.000 0.068 0.000 0.816 13 A HN 0.132 nan 8.150 nan 0.000 0.444 14 K N -0.545 119.860 120.400 0.009 0.000 2.280 14 K HA -0.035 4.285 4.320 -0.000 0.000 0.202 14 K C 1.689 178.252 176.600 -0.060 0.000 1.047 14 K CA 1.853 58.130 56.287 -0.016 0.000 0.942 14 K CB -0.381 32.104 32.500 -0.024 0.000 0.739 14 K HN 0.488 nan 8.250 nan 0.000 0.457 15 T N -1.486 112.992 114.554 -0.126 0.000 3.114 15 T HA 0.097 4.447 4.350 -0.000 0.000 0.240 15 T C 0.690 175.178 174.700 -0.353 0.000 0.983 15 T CA 0.247 62.159 62.100 -0.313 0.000 1.151 15 T CB 0.074 68.619 68.868 -0.538 0.000 0.974 15 T HN 0.210 nan 8.240 nan 0.000 0.442 16 H N 0.523 119.627 119.070 0.057 0.000 2.672 16 H HA 0.388 4.944 4.556 -0.000 0.000 0.277 16 H C 1.284 176.647 175.328 0.059 0.000 1.074 16 H CA -0.313 55.765 56.048 0.051 0.000 1.173 16 H CB -0.284 29.517 29.762 0.064 0.000 1.558 16 H HN 0.315 nan 8.280 nan 0.000 0.539 17 G N 0.561 109.436 108.800 0.126 0.000 2.583 17 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.230 17 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.230 17 G C 0.793 175.783 174.900 0.149 0.000 1.249 17 G CA -0.205 44.978 45.100 0.138 0.000 0.857 17 G HN 0.336 nan 8.290 nan 0.000 0.569 18 F N 1.239 121.220 119.950 0.052 0.000 2.102 18 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 18 F C 2.896 178.714 175.800 0.031 0.000 1.105 18 F CA 1.874 59.899 58.000 0.042 0.000 1.239 18 F CB 0.049 39.070 39.000 0.036 0.000 0.991 18 F HN 0.470 nan 8.300 nan 0.000 0.474 19 R N 0.380 121.081 120.500 0.336 0.000 2.073 19 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 19 R C 2.494 178.814 176.300 0.033 0.000 1.134 19 R CA 1.207 57.423 56.100 0.193 0.000 0.952 19 R CB -1.058 29.340 30.300 0.164 0.000 0.850 19 R HN 0.411 nan 8.270 nan 0.000 0.433 20 A N 1.739 124.578 122.820 0.032 0.000 1.903 20 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 20 A C 2.129 179.682 177.584 -0.052 0.000 1.191 20 A CA 1.480 53.511 52.037 -0.009 0.000 0.638 20 A CB -0.456 18.540 19.000 -0.006 0.000 0.823 20 A HN 0.193 nan 8.150 nan 0.000 0.451 21 R N -1.118 119.323 120.500 -0.098 0.000 2.081 21 R HA -0.049 4.291 4.340 -0.000 0.000 0.235 21 R C 1.907 178.100 176.300 -0.179 0.000 1.131 21 R CA 1.422 57.434 56.100 -0.147 0.000 0.960 21 R CB -0.458 29.711 30.300 -0.219 0.000 0.856 21 R HN 0.524 nan 8.270 nan 0.000 0.436 22 M N 0.282 119.738 119.600 -0.241 0.000 2.619 22 M HA -0.014 4.466 4.480 -0.000 0.000 0.251 22 M C 1.787 178.039 176.300 -0.079 0.000 1.106 22 M CA 0.942 56.129 55.300 -0.188 0.000 1.086 22 M CB -0.300 32.178 32.600 -0.204 0.000 1.465 22 M HN 0.109 nan 8.290 nan 0.000 0.506 23 R N -0.261 120.206 120.500 -0.055 0.000 2.055 23 R HA 0.000 4.340 4.340 -0.000 0.000 0.226 23 R C 1.314 177.597 176.300 -0.028 0.000 1.135 23 R CA 0.970 57.053 56.100 -0.027 0.000 0.959 23 R CB -0.635 29.657 30.300 -0.015 0.000 0.854 23 R HN 0.226 nan 8.270 nan 0.000 0.431 24 T N 3.107 117.642 114.554 -0.033 0.000 2.814 24 T HA 0.111 4.461 4.350 -0.000 0.000 0.297 24 T C -1.665 173.016 174.700 -0.031 0.000 0.956 24 T CA -2.053 60.031 62.100 -0.027 0.000 1.123 24 T CB 1.305 70.160 68.868 -0.023 0.000 0.902 24 T HN -0.009 nan 8.240 nan 0.000 0.528 25 P HA 0.002 nan 4.420 nan 0.000 0.222 25 P C 1.546 178.832 177.300 -0.023 0.000 1.147 25 P CA 0.955 64.042 63.100 -0.022 0.000 0.790 25 P CB -0.227 31.464 31.700 -0.014 0.000 0.780 26 G N 0.914 109.702 108.800 -0.020 0.000 2.511 26 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 26 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 26 G C 1.909 176.793 174.900 -0.026 0.000 1.218 26 G CA 1.071 46.160 45.100 -0.017 0.000 0.788 26 G HN 0.336 nan 8.290 nan 0.000 0.560 27 G N 0.544 109.323 108.800 -0.035 0.000 2.491 27 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 27 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 27 G C 1.912 176.765 174.900 -0.079 0.000 1.180 27 G CA 1.129 46.196 45.100 -0.055 0.000 0.774 27 G HN 0.457 nan 8.290 nan 0.000 0.562 28 R N 0.083 120.535 120.500 -0.079 0.000 2.133 28 R HA -0.118 4.222 4.340 -0.000 0.000 0.245 28 R C 2.655 178.921 176.300 -0.057 0.000 1.137 28 R CA 1.666 57.718 56.100 -0.081 0.000 0.947 28 R CB -0.270 29.998 30.300 -0.054 0.000 0.865 28 R HN 0.217 nan 8.270 nan 0.000 0.437 29 K N 0.392 120.770 120.400 -0.037 0.000 2.148 29 K HA -0.087 4.233 4.320 -0.000 0.000 0.204 29 K C 2.133 178.720 176.600 -0.022 0.000 1.050 29 K CA 1.041 57.314 56.287 -0.023 0.000 0.942 29 K CB -0.117 32.374 32.500 -0.016 0.000 0.724 29 K HN 0.081 nan 8.250 nan 0.000 0.446 30 V N 2.145 122.042 119.914 -0.028 0.000 2.233 30 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 30 V C 2.498 178.579 176.094 -0.023 0.000 1.050 30 V CA 1.640 63.927 62.300 -0.022 0.000 1.010 30 V CB -0.632 31.178 31.823 -0.020 0.000 0.637 30 V HN 0.221 nan 8.190 nan 0.000 0.444 31 L N -0.331 120.863 121.223 -0.048 0.000 1.997 31 L HA -0.294 4.046 4.340 -0.000 0.000 0.216 31 L C 2.711 179.576 176.870 -0.008 0.000 1.074 31 L CA 2.165 56.979 54.840 -0.042 0.000 0.763 31 L CB -0.774 41.216 42.059 -0.115 0.000 0.890 31 L HN 0.322 nan 8.230 nan 0.000 0.434 32 K N -0.061 120.330 120.400 -0.015 0.000 2.077 32 K HA -0.269 4.051 4.320 -0.000 0.000 0.213 32 K C 2.287 178.892 176.600 0.009 0.000 1.051 32 K CA 1.886 58.173 56.287 0.001 0.000 0.929 32 K CB -0.053 32.444 32.500 -0.004 0.000 0.715 32 K HN 0.292 nan 8.250 nan 0.000 0.451 33 R N -0.196 120.306 120.500 0.004 0.000 2.055 33 R HA -0.046 4.294 4.340 -0.000 0.000 0.228 33 R C 2.466 178.775 176.300 0.015 0.000 1.143 33 R CA 1.402 57.506 56.100 0.007 0.000 0.945 33 R CB -0.229 30.072 30.300 0.000 0.000 0.841 33 R HN 0.194 nan 8.270 nan 0.000 0.429 34 R N 0.399 120.909 120.500 0.017 0.000 2.103 34 R HA -0.156 4.184 4.340 -0.000 0.000 0.242 34 R C 2.372 178.701 176.300 0.048 0.000 1.142 34 R CA 1.385 57.503 56.100 0.030 0.000 0.960 34 R CB -0.381 29.940 30.300 0.035 0.000 0.858 34 R HN 0.221 nan 8.270 nan 0.000 0.439 35 R N 0.820 121.350 120.500 0.050 0.000 2.083 35 R HA -0.199 4.141 4.340 -0.000 0.000 0.237 35 R C 2.459 178.789 176.300 0.051 0.000 1.137 35 R CA 1.824 57.960 56.100 0.060 0.000 0.951 35 R CB -0.282 30.052 30.300 0.056 0.000 0.851 35 R HN 0.373 nan 8.270 nan 0.000 0.434 36 Q N 0.918 120.739 119.800 0.036 0.000 2.369 36 Q HA -0.138 4.202 4.340 -0.000 0.000 0.206 36 Q C 1.569 177.588 176.000 0.030 0.000 0.963 36 Q CA 1.257 57.078 55.803 0.030 0.000 0.894 36 Q CB 0.144 28.894 28.738 0.020 0.000 0.965 36 Q HN 0.125 nan 8.270 nan 0.000 0.475 37 K N -0.415 120.003 120.400 0.031 0.000 2.444 37 K HA 0.052 4.372 4.320 -0.000 0.000 0.193 37 K C 0.479 177.105 176.600 0.043 0.000 1.024 37 K CA 0.636 56.937 56.287 0.025 0.000 1.077 37 K CB -0.039 32.468 32.500 0.011 0.000 0.833 37 K HN 0.376 nan 8.250 nan 0.000 0.517 38 G N 2.771 111.613 108.800 0.070 0.000 2.323 38 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.292 38 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.292 38 G C -0.354 174.645 174.900 0.165 0.000 1.040 38 G CA 0.122 45.295 45.100 0.121 0.000 0.942 38 G HN 0.240 nan 8.290 nan 0.000 0.506 39 R N -1.349 119.222 120.500 0.118 0.000 2.640 39 R HA 0.064 4.404 4.340 -0.000 0.000 0.270 39 R C 1.209 177.686 176.300 0.295 0.000 1.024 39 R CA -0.134 56.039 56.100 0.121 0.000 1.085 39 R CB 0.242 30.588 30.300 0.077 0.000 0.963 39 R HN 0.397 nan 8.270 nan 0.000 0.426 40 W N 1.830 123.136 121.300 0.011 0.000 2.418 40 W HA -0.020 4.640 4.660 -0.000 0.000 0.292 40 W C 0.498 177.030 176.519 0.021 0.000 1.213 40 W CA 0.489 57.842 57.345 0.014 0.000 1.283 40 W CB -0.134 29.331 29.460 0.008 0.000 1.119 40 W HN 0.238 nan 8.180 nan 0.000 0.542 41 R N 0.675 121.330 120.500 0.258 0.000 2.310 41 R HA 0.252 4.592 4.340 -0.000 0.000 0.324 41 R C 1.135 177.513 176.300 0.131 0.000 0.955 41 R CA -0.155 56.044 56.100 0.164 0.000 0.830 41 R CB 0.853 31.232 30.300 0.133 0.000 1.154 41 R HN -0.059 nan 8.270 nan 0.000 0.458 42 L N 0.314 121.621 121.223 0.139 0.000 2.201 42 L HA -0.000 4.340 4.340 -0.000 0.000 0.212 42 L C 0.471 177.408 176.870 0.113 0.000 1.105 42 L CA 1.212 56.129 54.840 0.127 0.000 0.775 42 L CB 0.013 42.173 42.059 0.170 0.000 0.913 42 L HN 0.515 nan 8.230 nan 0.000 0.440 43 T N -1.105 113.532 114.554 0.137 0.000 2.900 43 T HA 0.387 4.737 4.350 -0.000 0.000 0.295 43 T C -2.452 172.315 174.700 0.112 0.000 1.044 43 T CA -1.169 61.013 62.100 0.136 0.000 0.995 43 T CB 2.171 71.164 68.868 0.208 0.000 1.072 43 T HN -0.242 nan 8.240 nan 0.000 0.473 44 P HA 0.212 nan 4.420 nan 0.000 0.258 44 P C -1.038 176.327 177.300 0.109 0.000 1.172 44 P CA -0.123 63.026 63.100 0.081 0.000 0.762 44 P CB 0.082 31.839 31.700 0.095 0.000 0.764 45 A N 3.697 126.572 122.820 0.092 0.000 2.450 45 A HA 0.451 4.771 4.320 -0.000 0.000 0.255 45 A C -0.120 177.523 177.584 0.100 0.000 1.096 45 A CA 0.148 52.239 52.037 0.091 0.000 0.778 45 A CB 0.107 19.155 19.000 0.079 0.000 1.031 45 A HN 0.402 nan 8.150 nan 0.000 0.494 46 V N 3.741 123.710 119.914 0.093 0.000 2.969 46 V HA 0.677 4.797 4.120 -0.000 0.000 0.304 46 V C -0.326 175.807 176.094 0.064 0.000 1.192 46 V CA -0.771 61.581 62.300 0.087 0.000 0.962 46 V CB 2.201 34.084 31.823 0.100 0.000 1.045 46 V HN 1.201 nan 8.190 nan 0.000 0.428 47 R N 2.825 123.356 120.500 0.051 0.000 2.799 47 R HA 0.948 5.288 4.340 -0.000 0.000 0.270 47 R C -1.702 174.615 176.300 0.029 0.000 1.010 47 R CA -1.174 54.947 56.100 0.036 0.000 0.916 47 R CB 2.619 32.937 30.300 0.030 0.000 1.228 47 R HN 0.529 nan 8.270 nan 0.000 0.469 48 K N -0.644 119.768 120.400 0.020 0.000 2.562 48 K HA 0.861 5.181 4.320 -0.000 0.000 0.267 48 K C -1.128 175.478 176.600 0.010 0.000 0.938 48 K CA -0.701 55.595 56.287 0.015 0.000 0.840 48 K CB 1.972 34.481 32.500 0.014 0.000 1.390 48 K HN 1.060 nan 8.250 nan 0.000 0.428 49 R N 0.000 120.505 120.500 0.008 0.000 2.786 49 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 49 R CA 0.000 nan 56.100 nan 0.000 0.921 49 R CB 0.000 nan 30.300 nan 0.000 0.687 49 R HN 0.000 nan 8.270 nan 0.000 0.535