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 1fd3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIGDPVTcLK SGAIcHPVFc PRRYKQIGTc GLPGTKccKK P 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 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.904 174.900 0.007 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 I N 0.961 121.536 120.570 0.008 0.000 2.410 2 I HA 0.583 4.753 4.170 0.001 0.000 0.286 2 I C 0.722 176.843 176.117 0.007 0.000 1.009 2 I CA -0.593 60.712 61.300 0.008 0.000 1.111 2 I CB 2.253 40.260 38.000 0.011 0.000 1.262 2 I HN 0.795 nan 8.210 nan 0.000 0.443 3 G N 4.182 112.985 108.800 0.005 0.000 4.530 3 G HA2 0.313 4.273 3.960 0.001 0.000 0.284 3 G HA3 0.313 4.273 3.960 0.001 0.000 0.284 3 G C -0.729 174.171 174.900 0.001 0.000 1.008 3 G CA -0.107 44.995 45.100 0.004 0.000 0.770 3 G HN 0.716 nan 8.290 nan 0.000 0.424 4 D N -2.152 118.248 120.400 0.000 0.000 2.609 4 D HA 0.494 5.134 4.640 0.001 0.000 0.239 4 D C -2.333 173.964 176.300 -0.004 0.000 1.229 4 D CA -1.448 52.551 54.000 -0.002 0.000 0.808 4 D CB 2.089 42.888 40.800 -0.002 0.000 1.448 4 D HN -0.162 nan 8.370 nan 0.000 0.433 5 P HA -0.037 nan 4.420 nan 0.000 0.220 5 P C 1.364 178.659 177.300 -0.007 0.000 1.152 5 P CA 0.290 63.384 63.100 -0.010 0.000 0.812 5 P CB 0.238 31.928 31.700 -0.016 0.000 0.792 6 V N -0.148 119.762 119.914 -0.005 0.000 2.307 6 V HA -0.210 3.910 4.120 0.001 0.000 0.245 6 V C 2.336 178.429 176.094 -0.000 0.000 1.045 6 V CA 2.533 64.831 62.300 -0.003 0.000 1.024 6 V CB -1.823 29.998 31.823 -0.003 0.000 0.651 6 V HN 0.159 nan 8.190 nan 0.000 0.449 7 T N -1.025 113.529 114.554 0.001 0.000 2.665 7 T HA -0.305 4.045 4.350 0.001 0.000 0.268 7 T C 1.968 176.671 174.700 0.006 0.000 1.035 7 T CA 1.915 64.017 62.100 0.003 0.000 1.151 7 T CB -0.685 68.186 68.868 0.004 0.000 0.862 7 T HN 0.617 nan 8.240 nan 0.000 0.438 8 c N 1.016 119.619 118.600 0.005 0.000 2.442 8 c HA 0.013 4.583 4.570 0.001 0.000 0.279 8 c C 2.648 176.745 174.090 0.010 0.000 1.237 8 c CA 0.589 56.923 56.329 0.009 0.000 1.722 8 c CB -1.470 41.043 42.510 0.005 0.000 2.056 8 c HN 0.563 nan 8.230 nan 0.000 0.469 9 L N 0.730 121.956 121.223 0.005 0.000 2.093 9 L HA -0.099 4.242 4.340 0.001 0.000 0.208 9 L C 2.635 179.510 176.870 0.009 0.000 1.085 9 L CA 1.741 56.584 54.840 0.006 0.000 0.755 9 L CB -0.648 41.410 42.059 -0.002 0.000 0.904 9 L HN 0.325 nan 8.230 nan 0.000 0.435 10 K N 0.557 120.961 120.400 0.007 0.000 2.103 10 K HA -0.185 4.135 4.320 0.001 0.000 0.207 10 K C 2.164 178.770 176.600 0.011 0.000 1.048 10 K CA 1.695 57.987 56.287 0.007 0.000 0.930 10 K CB -0.257 32.246 32.500 0.005 0.000 0.716 10 K HN 0.314 nan 8.250 nan 0.000 0.444 11 S N -1.315 114.393 115.700 0.013 0.000 2.607 11 S HA 0.090 4.560 4.470 0.001 0.000 0.224 11 S C 1.295 175.909 174.600 0.023 0.000 0.969 11 S CA 0.617 58.827 58.200 0.017 0.000 0.927 11 S CB -0.265 62.946 63.200 0.018 0.000 0.772 11 S HN 0.561 nan 8.310 nan 0.000 0.533 12 G N 0.151 108.966 108.800 0.025 0.000 2.141 12 G HA2 -0.062 3.898 3.960 0.001 0.000 0.242 12 G HA3 -0.062 3.898 3.960 0.001 0.000 0.242 12 G C 0.276 175.209 174.900 0.055 0.000 0.982 12 G CA 0.022 45.142 45.100 0.034 0.000 0.662 12 G HN 1.205 nan 8.290 nan 0.000 0.527 13 A N -0.292 122.560 122.820 0.054 0.000 2.249 13 A HA 0.863 5.184 4.320 0.001 0.000 0.281 13 A C 0.724 178.339 177.584 0.052 0.000 1.127 13 A CA -0.019 52.064 52.037 0.078 0.000 0.833 13 A CB 0.411 19.449 19.000 0.064 0.000 1.140 13 A HN 1.679 nan 8.150 nan 0.000 0.502 14 I N -2.707 117.884 120.570 0.035 0.000 2.607 14 I HA 0.614 4.784 4.170 0.001 0.000 0.305 14 I C -0.962 175.133 176.117 -0.037 0.000 0.995 14 I CA -0.760 60.521 61.300 -0.032 0.000 1.148 14 I CB 1.589 39.514 38.000 -0.124 0.000 1.323 14 I HN 0.374 nan 8.210 nan 0.000 0.461 15 c N 4.819 123.389 118.600 -0.050 0.000 2.264 15 c HA 0.492 5.062 4.570 0.001 0.000 0.324 15 c C -0.091 173.953 174.090 -0.077 0.000 1.267 15 c CA -0.200 56.100 56.329 -0.048 0.000 1.618 15 c CB -0.730 41.752 42.510 -0.046 0.000 2.278 15 c HN 0.682 nan 8.230 nan 0.000 0.499 16 H N 5.384 124.354 119.070 -0.167 0.000 2.466 16 H HA 0.300 4.856 4.556 0.001 0.000 0.338 16 H C -1.800 173.411 175.328 -0.195 0.000 1.091 16 H CA -1.444 54.461 56.048 -0.238 0.000 1.207 16 H CB 2.624 32.168 29.762 -0.364 0.000 1.466 16 H HN 0.376 nan 8.280 nan 0.000 0.493 17 P HA -0.059 nan 4.420 nan 0.000 0.229 17 P C 0.655 177.969 177.300 0.023 0.000 1.160 17 P CA 0.672 63.731 63.100 -0.070 0.000 0.777 17 P CB 1.100 32.723 31.700 -0.127 0.000 0.814 18 V N -2.437 117.535 119.914 0.097 0.000 3.141 18 V HA 0.248 4.368 4.120 0.001 0.000 0.225 18 V C 0.549 176.740 176.094 0.162 0.000 1.352 18 V CA 0.426 62.818 62.300 0.154 0.000 1.316 18 V CB -0.021 31.974 31.823 0.286 0.000 1.126 18 V HN 0.046 nan 8.190 nan 0.000 0.493 19 F N -1.799 118.139 119.950 -0.020 0.000 2.713 19 F HA 0.734 5.262 4.527 0.000 0.000 0.311 19 F C -0.956 174.627 175.800 -0.361 0.000 1.141 19 F CA -1.508 56.392 58.000 -0.165 0.000 0.939 19 F CB 0.650 39.563 39.000 -0.144 0.000 1.325 19 F HN -0.204 nan 8.300 nan 0.000 0.453 20 c N 3.583 122.159 118.600 -0.040 0.000 2.394 20 c HA 0.573 5.144 4.570 0.001 0.000 0.362 20 c C -1.810 172.305 174.090 0.041 0.000 1.268 20 c CA -0.696 55.569 56.329 -0.107 0.000 1.828 20 c CB -0.105 42.425 42.510 0.034 0.000 2.442 20 c HN 0.537 nan 8.230 nan 0.000 0.549 21 P HA 0.171 nan 4.420 nan 0.000 0.275 21 P C -0.192 177.249 177.300 0.235 0.000 1.266 21 P CA -0.549 62.634 63.100 0.139 0.000 0.793 21 P CB 0.382 32.093 31.700 0.017 0.000 1.074 22 R N 1.042 121.663 120.500 0.202 0.000 2.481 22 R HA -0.144 4.196 4.340 0.001 0.000 0.291 22 R C 0.776 177.197 176.300 0.202 0.000 0.934 22 R CA 1.132 57.328 56.100 0.160 0.000 1.116 22 R CB -0.366 30.002 30.300 0.113 0.000 0.895 22 R HN 0.563 nan 8.270 nan 0.000 0.410 23 R N 0.077 120.639 120.500 0.103 0.000 3.603 23 R HA -0.233 4.107 4.340 0.001 0.000 0.479 23 R C -0.668 175.575 176.300 -0.094 0.000 0.745 23 R CA 1.429 57.520 56.100 -0.015 0.000 1.476 23 R CB -1.459 28.788 30.300 -0.088 0.000 2.147 23 R HN 0.520 nan 8.270 nan 0.000 0.447 24 Y N 1.219 121.528 120.300 0.014 0.000 2.352 24 Y HA 0.484 5.034 4.550 0.000 0.000 0.326 24 Y C 0.737 176.642 175.900 0.008 0.000 1.166 24 Y CA -0.337 57.769 58.100 0.009 0.000 1.182 24 Y CB 1.075 39.537 38.460 0.004 0.000 1.216 24 Y HN -0.172 nan 8.280 nan 0.000 0.474 25 K N 1.445 121.934 120.400 0.149 0.000 2.318 25 K HA 0.300 4.620 4.320 0.001 0.000 0.249 25 K C -1.077 175.577 176.600 0.090 0.000 0.942 25 K CA -1.216 55.126 56.287 0.092 0.000 0.808 25 K CB 2.248 34.777 32.500 0.048 0.000 1.189 25 K HN 0.602 nan 8.250 nan 0.000 0.428 26 Q N 3.007 122.845 119.800 0.063 0.000 2.296 26 Q HA 0.135 4.475 4.340 0.001 0.000 0.262 26 Q C 0.296 176.320 176.000 0.040 0.000 0.981 26 Q CA -0.022 55.811 55.803 0.049 0.000 0.905 26 Q CB 0.384 29.145 28.738 0.038 0.000 1.186 26 Q HN 0.760 nan 8.270 nan 0.000 0.399 27 I N 0.665 121.258 120.570 0.039 0.000 4.154 27 I HA 0.603 4.774 4.170 0.001 0.000 0.334 27 I C 0.453 176.585 176.117 0.024 0.000 1.371 27 I CA -0.075 61.243 61.300 0.031 0.000 1.110 27 I CB 0.774 38.794 38.000 0.034 0.000 1.085 27 I HN 0.640 nan 8.210 nan 0.000 0.398 28 G N 1.201 110.014 108.800 0.022 0.000 2.360 28 G HA2 0.366 4.327 3.960 0.001 0.000 0.276 28 G HA3 0.366 4.327 3.960 0.001 0.000 0.276 28 G C -0.905 174.003 174.900 0.015 0.000 1.256 28 G CA 0.077 45.187 45.100 0.017 0.000 0.890 28 G HN 0.297 nan 8.290 nan 0.000 0.486 29 T N -3.206 111.354 114.554 0.011 0.000 2.926 29 T HA 0.534 4.884 4.350 0.001 0.000 0.289 29 T C 0.075 174.777 174.700 0.003 0.000 1.054 29 T CA -0.106 61.998 62.100 0.008 0.000 1.015 29 T CB 1.633 70.505 68.868 0.008 0.000 1.167 29 T HN 1.048 nan 8.240 nan 0.000 0.526 30 c N 1.124 119.723 118.600 -0.001 0.000 2.563 30 c HA 0.751 5.321 4.570 0.001 0.000 0.307 30 c C 2.044 176.130 174.090 -0.007 0.000 1.371 30 c CA -0.003 56.322 56.329 -0.006 0.000 1.772 30 c CB -1.548 40.954 42.510 -0.014 0.000 2.283 30 c HN 1.354 nan 8.230 nan 0.000 0.570 31 G N 1.549 110.347 108.800 -0.003 0.000 3.909 31 G HA2 -0.267 3.694 3.960 0.001 0.000 0.218 31 G HA3 -0.267 3.694 3.960 0.001 0.000 0.218 31 G C 0.180 175.078 174.900 -0.003 0.000 1.404 31 G CA -0.065 45.034 45.100 -0.003 0.000 0.905 31 G HN 0.455 nan 8.290 nan 0.000 0.589 32 L N 3.509 124.728 121.223 -0.006 0.000 2.543 32 L HA 0.279 4.619 4.340 0.001 0.000 0.285 32 L C -1.569 175.300 176.870 -0.002 0.000 1.236 32 L CA -1.140 53.697 54.840 -0.006 0.000 0.871 32 L CB 0.284 42.336 42.059 -0.012 0.000 1.121 32 L HN 0.168 nan 8.230 nan 0.000 0.501 33 P HA 0.022 nan 4.420 nan 0.000 0.264 33 P C 0.741 178.046 177.300 0.009 0.000 1.193 33 P CA 0.857 63.960 63.100 0.005 0.000 0.763 33 P CB 0.721 32.424 31.700 0.006 0.000 0.810 34 G N 1.725 110.534 108.800 0.014 0.000 2.234 34 G HA2 -0.244 3.716 3.960 0.001 0.000 0.260 34 G HA3 -0.244 3.716 3.960 0.001 0.000 0.260 34 G C 0.377 175.290 174.900 0.023 0.000 0.987 34 G CA 0.422 45.536 45.100 0.024 0.000 0.625 34 G HN 0.818 nan 8.290 nan 0.000 0.532 35 T N -0.604 113.956 114.554 0.010 0.000 2.899 35 T HA 0.624 4.974 4.350 0.001 0.000 0.295 35 T C -0.217 174.488 174.700 0.009 0.000 1.033 35 T CA -0.128 61.974 62.100 0.003 0.000 1.084 35 T CB 2.074 70.935 68.868 -0.012 0.000 0.979 35 T HN 0.214 nan 8.240 nan 0.000 0.532 36 K N 1.328 121.732 120.400 0.008 0.000 2.345 36 K HA 0.406 4.727 4.320 0.001 0.000 0.255 36 K C -0.870 175.732 176.600 0.003 0.000 0.934 36 K CA -0.657 55.635 56.287 0.008 0.000 0.801 36 K CB 1.752 34.253 32.500 0.001 0.000 1.137 36 K HN 0.810 nan 8.250 nan 0.000 0.424 37 c N 3.755 122.360 118.600 0.009 0.000 2.373 37 c HA 0.488 5.058 4.570 0.001 0.000 0.354 37 c C 0.029 174.136 174.090 0.029 0.000 1.249 37 c CA -0.221 56.116 56.329 0.013 0.000 1.784 37 c CB -1.461 41.059 42.510 0.016 0.000 2.408 37 c HN 0.750 nan 8.230 nan 0.000 0.542 38 c N 5.587 124.209 118.600 0.036 0.000 2.563 38 c HA 0.810 5.381 4.570 0.001 0.000 0.314 38 c C -0.367 173.861 174.090 0.229 0.000 1.199 38 c CA -0.726 55.660 56.329 0.095 0.000 1.564 38 c CB 1.046 43.558 42.510 0.004 0.000 2.173 38 c HN 0.954 nan 8.230 nan 0.000 0.485 39 K N 1.473 122.044 120.400 0.285 0.000 2.523 39 K HA 0.390 4.710 4.320 0.001 0.000 0.257 39 K C -1.073 175.570 176.600 0.072 0.000 0.932 39 K CA -0.487 55.941 56.287 0.234 0.000 0.812 39 K CB 1.152 33.715 32.500 0.105 0.000 1.326 39 K HN 0.665 nan 8.250 nan 0.000 0.433 40 K N 3.419 123.728 120.400 -0.153 0.000 2.350 40 K HA 0.198 4.518 4.320 0.001 0.000 0.279 40 K C -2.096 174.439 176.600 -0.108 0.000 1.027 40 K CA -1.443 54.684 56.287 -0.268 0.000 0.969 40 K CB 0.266 32.514 32.500 -0.419 0.000 0.954 40 K HN 0.455 nan 8.250 nan 0.000 0.474 41 P HA 0.000 nan 4.420 nan 0.000 0.000 41 P CA 0.000 63.075 63.100 -0.043 0.000 0.000 41 P CB 0.000 31.678 31.700 -0.037 0.000 0.000