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 3oi1_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 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 K N 2.513 122.922 120.400 0.014 0.000 2.397 2 K HA 0.001 4.321 4.320 -0.000 0.000 0.263 2 K C -0.158 176.458 176.600 0.026 0.000 1.143 2 K CA 0.596 56.892 56.287 0.015 0.000 1.207 2 K CB 0.033 32.538 32.500 0.007 0.000 0.804 2 K HN 0.339 nan 8.250 nan 0.000 0.494 3 R N 0.782 121.306 120.500 0.039 0.000 2.527 3 R HA 0.195 4.535 4.340 -0.000 0.000 0.243 3 R C 1.595 177.942 176.300 0.079 0.000 1.206 3 R CA -0.026 56.110 56.100 0.060 0.000 1.134 3 R CB -0.115 30.230 30.300 0.075 0.000 1.347 3 R HN 0.771 nan 8.270 nan 0.000 0.580 4 T N -3.360 111.262 114.554 0.112 0.000 3.023 4 T HA -0.000 4.350 4.350 -0.000 0.000 0.266 4 T C 0.623 175.468 174.700 0.243 0.000 1.093 4 T CA 0.140 62.325 62.100 0.142 0.000 1.129 4 T CB 0.118 69.069 68.868 0.139 0.000 0.899 4 T HN 0.528 nan 8.240 nan 0.000 0.491 5 W N 2.732 124.039 121.300 0.012 0.000 2.308 5 W HA 0.389 5.049 4.660 -0.000 0.000 0.311 5 W C -1.064 175.464 176.519 0.015 0.000 1.088 5 W CA -0.921 56.433 57.345 0.015 0.000 1.309 5 W CB 0.739 30.206 29.460 0.012 0.000 1.229 5 W HN 0.140 nan 8.180 nan 0.000 0.427 6 Q N 6.484 125.968 119.800 -0.527 0.000 2.798 6 Q HA 0.257 4.597 4.340 -0.000 0.000 0.250 6 Q C -2.202 173.335 176.000 -0.771 0.000 1.006 6 Q CA -1.678 53.835 55.803 -0.483 0.000 0.759 6 Q CB 1.108 29.702 28.738 -0.241 0.000 1.201 6 Q HN 0.331 nan 8.270 nan 0.000 0.486 7 P HA 0.114 nan 4.420 nan 0.000 0.268 7 P C -0.435 176.618 177.300 -0.412 0.000 1.205 7 P CA 0.046 62.610 63.100 -0.893 0.000 0.771 7 P CB 0.579 32.057 31.700 -0.370 0.000 0.858 8 N N 0.688 119.209 118.700 -0.298 0.000 2.455 8 N HA 0.227 4.967 4.740 -0.000 0.000 0.285 8 N C 0.401 175.875 175.510 -0.060 0.000 1.080 8 N CA -0.779 52.183 53.050 -0.147 0.000 0.932 8 N CB 1.214 39.611 38.487 -0.150 0.000 1.610 8 N HN -0.040 nan 8.380 nan 0.000 0.493 9 R N 1.439 121.928 120.500 -0.019 0.000 2.075 9 R HA 0.083 4.423 4.340 -0.000 0.000 0.226 9 R C 2.174 178.489 176.300 0.024 0.000 1.114 9 R CA 0.861 56.975 56.100 0.024 0.000 0.972 9 R CB -0.131 30.186 30.300 0.028 0.000 0.869 9 R HN 0.568 nan 8.270 nan 0.000 0.437 10 R N 1.359 121.861 120.500 0.003 0.000 2.082 10 R HA -0.212 4.128 4.340 -0.000 0.000 0.234 10 R C 2.030 178.331 176.300 0.002 0.000 1.136 10 R CA 2.054 58.156 56.100 0.004 0.000 0.935 10 R CB -0.140 30.155 30.300 -0.007 0.000 0.842 10 R HN -0.091 nan 8.270 nan 0.000 0.430 11 K N 0.953 121.343 120.400 -0.016 0.000 2.089 11 K HA -0.228 4.092 4.320 -0.000 0.000 0.210 11 K C 2.119 178.717 176.600 -0.005 0.000 1.048 11 K CA 2.176 58.447 56.287 -0.027 0.000 0.926 11 K CB -0.396 32.074 32.500 -0.051 0.000 0.714 11 K HN 0.206 nan 8.250 nan 0.000 0.448 12 R N -0.632 119.899 120.500 0.052 0.000 2.081 12 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 12 R C 2.097 178.472 176.300 0.126 0.000 1.131 12 R CA 1.612 57.808 56.100 0.160 0.000 0.960 12 R CB -0.446 29.986 30.300 0.221 0.000 0.856 12 R HN 0.330 nan 8.270 nan 0.000 0.436 13 A N 0.341 123.211 122.820 0.083 0.000 1.898 13 A HA -0.067 4.253 4.320 -0.000 0.000 0.214 13 A C 1.959 179.567 177.584 0.039 0.000 1.183 13 A CA 1.109 53.194 52.037 0.079 0.000 0.622 13 A CB -0.235 18.806 19.000 0.069 0.000 0.824 13 A HN 0.145 nan 8.150 nan 0.000 0.444 14 K N -0.402 120.004 120.400 0.009 0.000 2.218 14 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 14 K C 1.807 178.375 176.600 -0.052 0.000 1.046 14 K CA 2.137 58.415 56.287 -0.014 0.000 0.933 14 K CB -0.435 32.051 32.500 -0.024 0.000 0.728 14 K HN 0.505 nan 8.250 nan 0.000 0.454 15 T N -1.257 113.227 114.554 -0.115 0.000 3.082 15 T HA 0.076 4.426 4.350 -0.000 0.000 0.235 15 T C 0.813 175.333 174.700 -0.300 0.000 0.991 15 T CA 0.376 62.312 62.100 -0.273 0.000 1.220 15 T CB -0.043 68.525 68.868 -0.499 0.000 0.909 15 T HN 0.234 nan 8.240 nan 0.000 0.424 16 H N 0.901 120.004 119.070 0.055 0.000 2.517 16 H HA 0.385 4.941 4.556 -0.000 0.000 0.282 16 H C 1.341 176.700 175.328 0.052 0.000 1.023 16 H CA -0.247 55.829 56.048 0.047 0.000 1.169 16 H CB -0.514 29.283 29.762 0.059 0.000 1.454 16 H HN 0.322 nan 8.280 nan 0.000 0.556 17 G N 0.317 109.188 108.800 0.119 0.000 2.855 17 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.248 17 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.248 17 G C 0.726 175.713 174.900 0.145 0.000 1.243 17 G CA -0.289 44.893 45.100 0.137 0.000 0.881 17 G HN 0.301 nan 8.290 nan 0.000 0.598 18 F N 0.243 120.223 119.950 0.049 0.000 2.053 18 F HA -0.012 4.515 4.527 -0.000 0.000 0.292 18 F C 3.033 178.851 175.800 0.029 0.000 1.125 18 F CA 1.683 59.707 58.000 0.039 0.000 1.193 18 F CB -0.026 38.994 39.000 0.033 0.000 0.996 18 F HN 0.395 nan 8.300 nan 0.000 0.470 19 R N 0.566 121.309 120.500 0.404 0.000 2.103 19 R HA -0.200 4.140 4.340 -0.000 0.000 0.242 19 R C 2.390 178.734 176.300 0.073 0.000 1.142 19 R CA 1.267 57.515 56.100 0.248 0.000 0.960 19 R CB -1.095 29.313 30.300 0.181 0.000 0.858 19 R HN 0.437 nan 8.270 nan 0.000 0.439 20 A N 1.731 124.584 122.820 0.055 0.000 1.859 20 A HA -0.197 4.122 4.320 -0.000 0.000 0.217 20 A C 2.084 179.647 177.584 -0.035 0.000 1.198 20 A CA 1.382 53.423 52.037 0.007 0.000 0.629 20 A CB -0.460 18.544 19.000 0.007 0.000 0.830 20 A HN 0.168 nan 8.150 nan 0.000 0.446 21 R N -1.080 119.375 120.500 -0.075 0.000 2.170 21 R HA -0.092 4.248 4.340 -0.000 0.000 0.242 21 R C 1.793 178.001 176.300 -0.152 0.000 1.145 21 R CA 1.326 57.351 56.100 -0.125 0.000 0.984 21 R CB -0.456 29.724 30.300 -0.201 0.000 0.869 21 R HN 0.524 nan 8.270 nan 0.000 0.455 22 M N -0.133 119.365 119.600 -0.170 0.000 2.541 22 M HA 0.015 4.495 4.480 -0.000 0.000 0.252 22 M C 1.382 177.654 176.300 -0.047 0.000 1.125 22 M CA 0.767 55.987 55.300 -0.133 0.000 1.091 22 M CB -0.050 32.477 32.600 -0.121 0.000 1.420 22 M HN 0.032 nan 8.290 nan 0.000 0.486 23 R N -0.358 120.125 120.500 -0.029 0.000 2.313 23 R HA 0.048 4.388 4.340 -0.000 0.000 0.199 23 R C 0.690 176.981 176.300 -0.014 0.000 0.958 23 R CA 0.404 56.498 56.100 -0.010 0.000 1.047 23 R CB -0.088 30.212 30.300 -0.001 0.000 0.955 23 R HN 0.133 nan 8.270 nan 0.000 0.481 24 T N -0.244 114.295 114.554 -0.025 0.000 2.952 24 T HA 0.228 4.578 4.350 -0.000 0.000 0.305 24 T C -2.176 172.509 174.700 -0.024 0.000 1.064 24 T CA -2.285 59.803 62.100 -0.020 0.000 1.008 24 T CB 2.055 70.913 68.868 -0.018 0.000 1.078 24 T HN -0.220 nan 8.240 nan 0.000 0.459 25 P HA -0.077 nan 4.420 nan 0.000 0.216 25 P C 1.557 178.846 177.300 -0.019 0.000 1.154 25 P CA 1.864 64.954 63.100 -0.016 0.000 0.865 25 P CB -0.358 31.336 31.700 -0.010 0.000 0.789 26 G N 0.121 108.911 108.800 -0.016 0.000 2.446 26 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 26 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 26 G C 1.940 176.826 174.900 -0.024 0.000 1.168 26 G CA 1.133 46.224 45.100 -0.015 0.000 0.771 26 G HN 0.393 nan 8.290 nan 0.000 0.551 27 G N 0.692 109.473 108.800 -0.032 0.000 2.459 27 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 27 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 27 G C 1.939 176.797 174.900 -0.071 0.000 1.183 27 G CA 1.009 46.078 45.100 -0.050 0.000 0.776 27 G HN 0.466 nan 8.290 nan 0.000 0.552 28 R N 0.198 120.657 120.500 -0.068 0.000 2.096 28 R HA -0.070 4.270 4.340 -0.000 0.000 0.240 28 R C 2.662 178.930 176.300 -0.053 0.000 1.139 28 R CA 1.351 57.407 56.100 -0.073 0.000 0.952 28 R CB -0.283 29.988 30.300 -0.049 0.000 0.854 28 R HN 0.170 nan 8.270 nan 0.000 0.436 29 K N 0.610 120.989 120.400 -0.035 0.000 2.044 29 K HA -0.156 4.164 4.320 -0.000 0.000 0.210 29 K C 2.209 178.794 176.600 -0.025 0.000 1.049 29 K CA 1.337 57.609 56.287 -0.024 0.000 0.927 29 K CB -0.615 31.875 32.500 -0.016 0.000 0.713 29 K HN 0.076 nan 8.250 nan 0.000 0.443 30 V N 2.201 122.097 119.914 -0.030 0.000 2.219 30 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 30 V C 2.572 178.648 176.094 -0.031 0.000 1.053 30 V CA 1.883 64.167 62.300 -0.027 0.000 1.009 30 V CB -0.631 31.175 31.823 -0.029 0.000 0.636 30 V HN 0.234 nan 8.190 nan 0.000 0.445 31 L N -0.404 120.785 121.223 -0.057 0.000 2.013 31 L HA -0.285 4.055 4.340 -0.000 0.000 0.212 31 L C 2.655 179.512 176.870 -0.021 0.000 1.073 31 L CA 2.150 56.955 54.840 -0.057 0.000 0.753 31 L CB -0.765 41.218 42.059 -0.127 0.000 0.890 31 L HN 0.354 nan 8.230 nan 0.000 0.432 32 K N 0.363 120.749 120.400 -0.022 0.000 2.034 32 K HA -0.246 4.074 4.320 -0.000 0.000 0.214 32 K C 2.316 178.918 176.600 0.002 0.000 1.051 32 K CA 1.852 58.136 56.287 -0.005 0.000 0.931 32 K CB -0.065 32.431 32.500 -0.007 0.000 0.715 32 K HN 0.256 nan 8.250 nan 0.000 0.446 33 R N 0.023 120.521 120.500 -0.002 0.000 2.073 33 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 33 R C 2.507 178.812 176.300 0.008 0.000 1.134 33 R CA 1.621 57.722 56.100 0.001 0.000 0.952 33 R CB -0.258 30.039 30.300 -0.004 0.000 0.850 33 R HN 0.248 nan 8.270 nan 0.000 0.433 34 R N 0.366 120.871 120.500 0.009 0.000 2.091 34 R HA -0.114 4.226 4.340 -0.000 0.000 0.238 34 R C 2.375 178.698 176.300 0.039 0.000 1.136 34 R CA 1.284 57.397 56.100 0.021 0.000 0.959 34 R CB -0.340 29.974 30.300 0.023 0.000 0.856 34 R HN 0.252 nan 8.270 nan 0.000 0.437 35 R N 0.834 121.358 120.500 0.040 0.000 2.070 35 R HA -0.183 4.157 4.340 -0.000 0.000 0.232 35 R C 2.445 178.771 176.300 0.043 0.000 1.138 35 R CA 1.634 57.765 56.100 0.051 0.000 0.936 35 R CB -0.399 29.929 30.300 0.046 0.000 0.839 35 R HN 0.325 nan 8.270 nan 0.000 0.429 36 Q N 1.051 120.869 119.800 0.030 0.000 2.234 36 Q HA -0.213 4.127 4.340 -0.000 0.000 0.206 36 Q C 1.938 177.954 176.000 0.026 0.000 0.980 36 Q CA 1.556 57.374 55.803 0.025 0.000 0.869 36 Q CB 0.085 28.832 28.738 0.016 0.000 0.912 36 Q HN 0.190 nan 8.270 nan 0.000 0.436 37 K N -1.284 119.132 120.400 0.025 0.000 2.031 37 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 37 K C 0.907 177.528 176.600 0.035 0.000 1.049 37 K CA 1.374 57.673 56.287 0.020 0.000 0.939 37 K CB 0.073 32.578 32.500 0.010 0.000 0.717 37 K HN 0.358 nan 8.250 nan 0.000 0.438 38 G N 0.553 109.389 108.800 0.061 0.000 2.164 38 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.154 38 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.154 38 G C -0.645 174.347 174.900 0.154 0.000 1.014 38 G CA -0.478 44.686 45.100 0.107 0.000 0.683 38 G HN 0.061 nan 8.290 nan 0.000 0.500 39 R N -0.355 120.208 120.500 0.106 0.000 2.583 39 R HA 0.070 4.410 4.340 -0.000 0.000 0.274 39 R C 1.204 177.674 176.300 0.282 0.000 0.998 39 R CA -0.322 55.845 56.100 0.112 0.000 1.081 39 R CB 0.068 30.412 30.300 0.073 0.000 0.940 39 R HN 0.360 nan 8.270 nan 0.000 0.413 40 W N 2.203 123.507 121.300 0.008 0.000 2.409 40 W HA -0.035 4.625 4.660 -0.000 0.000 0.299 40 W C 0.635 177.165 176.519 0.020 0.000 1.203 40 W CA 0.586 57.939 57.345 0.012 0.000 1.298 40 W CB -0.136 29.328 29.460 0.007 0.000 1.127 40 W HN 0.257 nan 8.180 nan 0.000 0.528 41 R N 1.204 121.861 120.500 0.262 0.000 2.471 41 R HA 0.198 4.538 4.340 -0.000 0.000 0.292 41 R C 1.288 177.662 176.300 0.123 0.000 1.192 41 R CA -0.157 56.041 56.100 0.163 0.000 1.257 41 R CB 0.001 30.380 30.300 0.131 0.000 1.130 41 R HN -0.022 nan 8.270 nan 0.000 0.558 42 L N 0.385 121.686 121.223 0.130 0.000 2.369 42 L HA -0.184 4.156 4.340 -0.000 0.000 0.220 42 L C 0.150 177.076 176.870 0.094 0.000 1.119 42 L CA 1.575 56.480 54.840 0.109 0.000 0.780 42 L CB -0.251 41.891 42.059 0.139 0.000 0.906 42 L HN 0.542 nan 8.230 nan 0.000 0.442 43 T N -1.895 112.726 114.554 0.112 0.000 3.097 43 T HA 0.273 4.623 4.350 -0.000 0.000 0.332 43 T C -2.492 172.267 174.700 0.100 0.000 1.269 43 T CA -0.914 61.251 62.100 0.108 0.000 1.076 43 T CB 2.152 71.118 68.868 0.163 0.000 1.209 43 T HN -0.270 nan 8.240 nan 0.000 0.474 44 P HA 0.120 nan 4.420 nan 0.000 0.252 44 P C -0.871 176.488 177.300 0.098 0.000 1.136 44 P CA 0.124 63.264 63.100 0.066 0.000 0.778 44 P CB -0.094 31.659 31.700 0.089 0.000 0.722 45 A N 3.855 126.723 122.820 0.081 0.000 2.409 45 A HA 0.477 4.797 4.320 -0.000 0.000 0.267 45 A C 0.000 177.640 177.584 0.092 0.000 1.127 45 A CA -0.078 52.010 52.037 0.085 0.000 0.795 45 A CB 0.269 19.313 19.000 0.074 0.000 1.061 45 A HN 0.371 nan 8.150 nan 0.000 0.502 46 V N 3.262 123.232 119.914 0.092 0.000 3.007 46 V HA 0.799 4.919 4.120 -0.000 0.000 0.311 46 V C -0.211 175.922 176.094 0.066 0.000 1.120 46 V CA -0.891 61.462 62.300 0.088 0.000 0.980 46 V CB 2.119 34.003 31.823 0.101 0.000 1.033 46 V HN 1.145 nan 8.190 nan 0.000 0.429 47 R N 1.906 122.439 120.500 0.055 0.000 2.668 47 R HA 0.890 5.230 4.340 -0.000 0.000 0.272 47 R C -1.735 174.585 176.300 0.034 0.000 1.019 47 R CA -1.085 55.039 56.100 0.040 0.000 0.894 47 R CB 2.569 32.889 30.300 0.033 0.000 1.228 47 R HN 0.599 nan 8.270 nan 0.000 0.460 48 K N -0.002 120.413 120.400 0.025 0.000 2.557 48 K HA 0.871 5.191 4.320 -0.000 0.000 0.261 48 K C -1.053 175.556 176.600 0.014 0.000 0.932 48 K CA -0.727 55.572 56.287 0.020 0.000 0.829 48 K CB 2.017 34.529 32.500 0.020 0.000 1.358 48 K HN 1.047 nan 8.250 nan 0.000 0.430 49 R N 0.000 120.507 120.500 0.011 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