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 3ofc_1_2 DATA FIRST_RESID 1 DATA SEQUENCE MKRTFQPSVL KRNRSHGFRA RMATKNGRQV LARRRAKGRA RLTVSK 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 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 K N 2.590 122.994 120.400 0.007 0.000 2.419 2 K HA 0.134 4.454 4.320 -0.000 0.000 0.282 2 K C -0.310 176.298 176.600 0.013 0.000 1.056 2 K CA 0.190 56.480 56.287 0.006 0.000 1.035 2 K CB 0.525 33.025 32.500 0.000 0.000 0.921 2 K HN 0.420 nan 8.250 nan 0.000 0.472 3 R N 1.209 121.722 120.500 0.021 0.000 2.607 3 R HA 0.077 4.417 4.340 -0.000 0.000 0.261 3 R C 1.393 177.721 176.300 0.046 0.000 1.051 3 R CA 0.027 56.150 56.100 0.038 0.000 1.110 3 R CB 1.258 31.590 30.300 0.054 0.000 1.158 3 R HN 0.838 nan 8.270 nan 0.000 0.543 4 T N -1.907 112.691 114.554 0.073 0.000 3.067 4 T HA 0.008 4.358 4.350 -0.000 0.000 0.261 4 T C 0.711 175.493 174.700 0.137 0.000 1.110 4 T CA 0.390 62.540 62.100 0.083 0.000 1.113 4 T CB -0.064 68.853 68.868 0.081 0.000 0.917 4 T HN 0.399 nan 8.240 nan 0.000 0.499 5 F N 3.256 123.213 119.950 0.011 0.000 2.313 5 F HA 0.490 5.017 4.527 0.000 0.000 0.369 5 F C -0.555 175.253 175.800 0.013 0.000 1.109 5 F CA -1.118 56.890 58.000 0.013 0.000 1.132 5 F CB 0.637 39.643 39.000 0.010 0.000 1.291 5 F HN -0.028 nan 8.300 nan 0.000 0.496 6 Q N 7.582 127.052 119.800 -0.549 0.000 2.357 6 Q HA 0.379 4.719 4.340 -0.000 0.000 0.266 6 Q C -2.424 173.173 176.000 -0.672 0.000 1.021 6 Q CA -2.075 53.420 55.803 -0.513 0.000 0.784 6 Q CB 1.397 30.002 28.738 -0.221 0.000 1.243 6 Q HN 0.495 nan 8.270 nan 0.000 0.465 7 P HA 0.359 nan 4.420 nan 0.000 0.281 7 P C -0.786 176.391 177.300 -0.204 0.000 1.249 7 P CA -0.487 62.272 63.100 -0.569 0.000 0.810 7 P CB 1.114 32.603 31.700 -0.352 0.000 1.008 8 S N 1.219 116.878 115.700 -0.068 0.000 2.481 8 S HA 0.103 4.573 4.470 -0.000 0.000 0.262 8 S C 0.248 174.866 174.600 0.030 0.000 1.061 8 S CA -0.544 57.643 58.200 -0.021 0.000 1.039 8 S CB 0.479 63.659 63.200 -0.034 0.000 1.170 8 S HN 0.220 nan 8.310 nan 0.000 0.437 9 V N 6.280 126.215 119.914 0.036 0.000 2.626 9 V HA 0.023 4.143 4.120 -0.000 0.000 0.252 9 V C 1.868 177.990 176.094 0.046 0.000 1.067 9 V CA 2.331 64.665 62.300 0.055 0.000 1.081 9 V CB -0.471 31.382 31.823 0.050 0.000 0.686 9 V HN 0.859 nan 8.190 nan 0.000 0.468 10 L N 0.703 121.942 121.223 0.027 0.000 2.046 10 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 10 L C 2.519 179.399 176.870 0.017 0.000 1.077 10 L CA 2.144 56.996 54.840 0.020 0.000 0.747 10 L CB -0.756 41.308 42.059 0.009 0.000 0.896 10 L HN 0.269 nan 8.230 nan 0.000 0.432 11 K N -0.412 119.998 120.400 0.016 0.000 2.167 11 K HA -0.132 4.188 4.320 -0.000 0.000 0.203 11 K C 2.143 178.753 176.600 0.018 0.000 1.052 11 K CA 1.246 57.536 56.287 0.006 0.000 0.956 11 K CB -0.140 32.362 32.500 0.002 0.000 0.735 11 K HN 0.468 nan 8.250 nan 0.000 0.451 12 R N 1.425 121.971 120.500 0.078 0.000 2.081 12 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 12 R C 1.403 177.782 176.300 0.131 0.000 1.131 12 R CA 1.999 58.197 56.100 0.163 0.000 0.960 12 R CB -0.479 29.941 30.300 0.201 0.000 0.856 12 R HN 0.192 nan 8.270 nan 0.000 0.436 13 N N -0.237 118.513 118.700 0.082 0.000 2.409 13 N HA -0.016 4.724 4.740 -0.000 0.000 0.179 13 N C 1.697 177.225 175.510 0.029 0.000 1.032 13 N CA 0.513 53.606 53.050 0.072 0.000 0.898 13 N CB 0.065 38.591 38.487 0.064 0.000 0.971 13 N HN 0.288 nan 8.380 nan 0.000 0.441 14 R N 0.025 120.521 120.500 -0.008 0.000 2.161 14 R HA 0.139 4.479 4.340 -0.000 0.000 0.213 14 R C 1.768 178.008 176.300 -0.101 0.000 1.055 14 R CA 0.730 56.807 56.100 -0.038 0.000 0.996 14 R CB 0.162 30.441 30.300 -0.035 0.000 0.901 14 R HN 0.080 nan 8.270 nan 0.000 0.456 15 S N -0.438 115.139 115.700 -0.206 0.000 2.421 15 S HA -0.018 4.452 4.470 -0.000 0.000 0.224 15 S C 0.293 174.575 174.600 -0.529 0.000 1.035 15 S CA 0.722 58.657 58.200 -0.442 0.000 0.953 15 S CB 0.195 62.980 63.200 -0.693 0.000 0.810 15 S HN 0.505 nan 8.310 nan 0.000 0.497 16 H N -0.322 118.764 119.070 0.027 0.000 2.750 16 H HA 0.510 5.066 4.556 -0.000 0.000 0.239 16 H C 0.478 175.829 175.328 0.038 0.000 1.210 16 H CA -0.549 55.514 56.048 0.025 0.000 0.936 16 H CB -0.453 29.326 29.762 0.027 0.000 2.074 16 H HN 0.233 nan 8.280 nan 0.000 0.622 17 G N -0.490 108.378 108.800 0.113 0.000 2.599 17 G HA2 0.143 4.103 3.960 -0.000 0.000 0.264 17 G HA3 0.143 4.103 3.960 -0.000 0.000 0.264 17 G C 0.505 175.482 174.900 0.129 0.000 1.200 17 G CA -0.643 44.535 45.100 0.129 0.000 0.896 17 G HN 0.376 nan 8.290 nan 0.000 0.536 18 F N 0.201 120.172 119.950 0.036 0.000 2.126 18 F HA -0.113 4.414 4.527 -0.000 0.000 0.299 18 F C 2.798 178.609 175.800 0.019 0.000 1.096 18 F CA 1.693 59.709 58.000 0.026 0.000 1.255 18 F CB 0.196 39.208 39.000 0.020 0.000 0.997 18 F HN 0.368 nan 8.300 nan 0.000 0.479 19 R N 0.124 120.632 120.500 0.013 0.000 2.073 19 R HA -0.034 4.306 4.340 -0.000 0.000 0.229 19 R C 2.459 178.672 176.300 -0.144 0.000 1.120 19 R CA 1.063 57.107 56.100 -0.093 0.000 0.967 19 R CB -0.858 29.469 30.300 0.045 0.000 0.862 19 R HN 0.387 nan 8.270 nan 0.000 0.436 20 A N 1.253 124.024 122.820 -0.082 0.000 1.898 20 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 20 A C 2.171 179.690 177.584 -0.108 0.000 1.181 20 A CA 1.185 53.175 52.037 -0.078 0.000 0.620 20 A CB -0.342 18.627 19.000 -0.052 0.000 0.819 20 A HN 0.111 nan 8.150 nan 0.000 0.442 21 R N -1.556 118.869 120.500 -0.126 0.000 2.080 21 R HA -0.110 4.230 4.340 -0.000 0.000 0.236 21 R C 1.935 178.102 176.300 -0.221 0.000 1.137 21 R CA 1.955 57.972 56.100 -0.138 0.000 0.943 21 R CB -0.391 29.835 30.300 -0.123 0.000 0.846 21 R HN 0.417 nan 8.270 nan 0.000 0.431 22 M N -0.492 118.865 119.600 -0.405 0.000 2.700 22 M HA 0.095 4.575 4.480 -0.000 0.000 0.249 22 M C 0.808 176.971 176.300 -0.228 0.000 1.082 22 M CA 0.704 55.738 55.300 -0.443 0.000 1.077 22 M CB 0.160 32.266 32.600 -0.824 0.000 1.477 22 M HN 0.222 nan 8.290 nan 0.000 0.529 23 A N -2.059 120.662 122.820 -0.164 0.000 2.431 23 A HA 0.375 4.695 4.320 -0.000 0.000 0.239 23 A C 0.781 178.322 177.584 -0.070 0.000 1.230 23 A CA 0.292 52.268 52.037 -0.101 0.000 0.928 23 A CB 0.174 19.123 19.000 -0.085 0.000 1.006 23 A HN 0.371 nan 8.150 nan 0.000 0.520 24 T N -1.718 112.794 114.554 -0.070 0.000 2.956 24 T HA 0.371 4.721 4.350 -0.000 0.000 0.312 24 T C 0.641 175.315 174.700 -0.044 0.000 1.151 24 T CA -0.271 61.800 62.100 -0.048 0.000 1.024 24 T CB 1.586 70.430 68.868 -0.041 0.000 1.140 24 T HN 0.039 nan 8.240 nan 0.000 0.473 25 K N 3.441 123.822 120.400 -0.032 0.000 2.127 25 K HA -0.177 4.143 4.320 -0.000 0.000 0.212 25 K C 1.541 178.126 176.600 -0.025 0.000 1.050 25 K CA 2.704 58.975 56.287 -0.026 0.000 0.929 25 K CB -0.385 32.105 32.500 -0.018 0.000 0.715 25 K HN 0.712 nan 8.250 nan 0.000 0.457 26 N N -1.760 116.926 118.700 -0.024 0.000 2.305 26 N HA 0.006 4.746 4.740 -0.000 0.000 0.179 26 N C 1.809 177.306 175.510 -0.022 0.000 1.019 26 N CA 0.586 53.625 53.050 -0.018 0.000 0.869 26 N CB -0.176 38.304 38.487 -0.012 0.000 1.000 26 N HN 0.346 nan 8.380 nan 0.000 0.431 27 G N 2.051 110.832 108.800 -0.033 0.000 2.469 27 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 27 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 27 G C 1.573 176.442 174.900 -0.053 0.000 1.150 27 G CA 0.555 45.631 45.100 -0.041 0.000 0.763 27 G HN 0.235 nan 8.290 nan 0.000 0.561 28 R N -0.087 120.375 120.500 -0.064 0.000 2.091 28 R HA -0.093 4.247 4.340 -0.000 0.000 0.238 28 R C 2.839 179.123 176.300 -0.027 0.000 1.136 28 R CA 1.540 57.603 56.100 -0.060 0.000 0.959 28 R CB -0.338 29.928 30.300 -0.056 0.000 0.856 28 R HN 0.486 nan 8.270 nan 0.000 0.437 29 Q N 0.101 119.890 119.800 -0.019 0.000 2.084 29 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 29 Q C 2.272 178.271 176.000 -0.001 0.000 0.978 29 Q CA 1.519 57.318 55.803 -0.007 0.000 0.844 29 Q CB -0.156 28.579 28.738 -0.006 0.000 0.898 29 Q HN 0.187 nan 8.270 nan 0.000 0.426 30 V N 1.560 121.473 119.914 -0.002 0.000 2.250 30 V HA -0.310 3.810 4.120 -0.000 0.000 0.250 30 V C 2.261 178.364 176.094 0.015 0.000 1.060 30 V CA 1.866 64.170 62.300 0.007 0.000 1.030 30 V CB -0.587 31.241 31.823 0.008 0.000 0.643 30 V HN 0.363 nan 8.190 nan 0.000 0.445 31 L N -0.474 120.757 121.223 0.013 0.000 2.141 31 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 31 L C 2.709 179.601 176.870 0.037 0.000 1.094 31 L CA 1.218 56.082 54.840 0.040 0.000 0.763 31 L CB -0.846 41.242 42.059 0.049 0.000 0.908 31 L HN 0.376 nan 8.230 nan 0.000 0.437 32 A N 0.821 123.654 122.820 0.022 0.000 1.859 32 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 32 A C 2.402 179.998 177.584 0.019 0.000 1.198 32 A CA 1.837 53.886 52.037 0.020 0.000 0.629 32 A CB -0.542 18.465 19.000 0.011 0.000 0.830 32 A HN 0.347 nan 8.150 nan 0.000 0.446 33 R N -0.768 119.741 120.500 0.015 0.000 2.088 33 R HA -0.156 4.184 4.340 -0.000 0.000 0.232 33 R C 2.415 178.724 176.300 0.015 0.000 1.136 33 R CA 1.592 57.700 56.100 0.012 0.000 0.926 33 R CB -0.572 29.734 30.300 0.009 0.000 0.837 33 R HN 0.490 nan 8.270 nan 0.000 0.429 34 R N 0.533 121.045 120.500 0.020 0.000 2.119 34 R HA -0.143 4.197 4.340 -0.000 0.000 0.246 34 R C 2.498 178.812 176.300 0.024 0.000 1.146 34 R CA 1.553 57.666 56.100 0.022 0.000 0.962 34 R CB -0.306 30.012 30.300 0.031 0.000 0.863 34 R HN 0.295 nan 8.270 nan 0.000 0.442 35 R N -0.113 120.405 120.500 0.030 0.000 2.073 35 R HA -0.015 4.325 4.340 -0.000 0.000 0.229 35 R C 2.340 178.651 176.300 0.019 0.000 1.120 35 R CA 1.180 57.297 56.100 0.028 0.000 0.967 35 R CB -0.291 30.031 30.300 0.037 0.000 0.862 35 R HN 0.207 nan 8.270 nan 0.000 0.436 36 A N 1.529 124.359 122.820 0.017 0.000 1.972 36 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 36 A C 2.020 179.609 177.584 0.009 0.000 1.169 36 A CA 1.510 53.554 52.037 0.012 0.000 0.635 36 A CB -0.273 18.734 19.000 0.010 0.000 0.810 36 A HN 0.221 nan 8.150 nan 0.000 0.446 37 K N -0.747 119.659 120.400 0.009 0.000 2.486 37 K HA 0.170 4.490 4.320 -0.000 0.000 0.194 37 K C 0.840 177.443 176.600 0.005 0.000 1.033 37 K CA 0.803 57.093 56.287 0.006 0.000 1.004 37 K CB -0.426 32.077 32.500 0.005 0.000 0.798 37 K HN 0.734 nan 8.250 nan 0.000 0.495 38 G N 1.961 110.766 108.800 0.008 0.000 2.298 38 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.287 38 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.287 38 G C -0.349 174.554 174.900 0.005 0.000 1.075 38 G CA 0.384 45.487 45.100 0.007 0.000 0.960 38 G HN 0.305 nan 8.290 nan 0.000 0.502 39 R N -0.490 120.015 120.500 0.008 0.000 2.738 39 R HA 0.602 4.942 4.340 -0.000 0.000 0.268 39 R C 1.730 178.033 176.300 0.005 0.000 1.062 39 R CA 0.957 57.060 56.100 0.006 0.000 1.158 39 R CB 0.403 30.709 30.300 0.010 0.000 1.046 39 R HN 0.606 nan 8.270 nan 0.000 0.493 40 A N 2.910 125.730 122.820 0.001 0.000 1.943 40 A HA 0.113 4.433 4.320 -0.000 0.000 0.213 40 A C 0.295 177.878 177.584 -0.001 0.000 1.181 40 A CA 0.803 52.839 52.037 -0.002 0.000 0.653 40 A CB 0.126 19.123 19.000 -0.005 0.000 0.833 40 A HN 0.519 nan 8.150 nan 0.000 0.451 41 R N 1.026 121.528 120.500 0.003 0.000 2.396 41 R HA 0.323 4.662 4.340 -0.000 0.000 0.292 41 R C 0.144 176.457 176.300 0.023 0.000 1.240 41 R CA -0.558 55.546 56.100 0.007 0.000 1.270 41 R CB 0.692 30.993 30.300 0.001 0.000 1.108 41 R HN 0.191 nan 8.270 nan 0.000 0.573 42 L N 0.611 121.856 121.223 0.038 0.000 2.103 42 L HA -0.251 4.088 4.340 -0.000 0.000 0.215 42 L C 1.850 178.774 176.870 0.090 0.000 1.080 42 L CA 2.463 57.347 54.840 0.073 0.000 0.764 42 L CB -1.046 41.084 42.059 0.119 0.000 0.890 42 L HN 0.649 nan 8.230 nan 0.000 0.435 43 T N -6.642 107.964 114.554 0.087 0.000 3.304 43 T HA 0.331 4.681 4.350 -0.000 0.000 0.269 43 T C 0.268 175.017 174.700 0.082 0.000 0.895 43 T CA 0.349 62.516 62.100 0.112 0.000 0.948 43 T CB 1.187 70.179 68.868 0.207 0.000 1.242 43 T HN -0.121 nan 8.240 nan 0.000 0.522 44 V N 1.059 121.007 119.914 0.057 0.000 3.006 44 V HA 0.165 4.285 4.120 -0.000 0.000 0.437 44 V C -0.362 175.762 176.094 0.051 0.000 0.682 44 V CA -0.072 62.255 62.300 0.046 0.000 1.970 44 V CB -1.229 30.626 31.823 0.052 0.000 2.459 44 V HN 0.808 nan 8.190 nan 0.000 0.488 45 S N 2.787 118.505 115.700 0.030 0.000 3.629 45 S HA 0.593 5.063 4.470 -0.000 0.000 0.319 45 S C -0.176 174.434 174.600 0.017 0.000 1.149 45 S CA -0.375 57.839 58.200 0.022 0.000 1.099 45 S CB 1.664 64.863 63.200 -0.001 0.000 1.433 45 S HN 0.842 nan 8.310 nan 0.000 0.736 46 K N 0.000 120.404 120.400 0.007 0.000 2.780 46 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 46 K CA 0.000 56.290 56.287 0.006 0.000 0.838 46 K CB 0.000 32.501 32.500 0.001 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543