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 1tmf_1_4 DATA FIRST_RESID 12 DATA SEQUENCE NESGNEGVII NNFYSNQYQN SIDLSAXXXX XXXXXXXXXX LSNLL 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 12 N HA 0.000 nan 4.740 nan 0.000 0.220 12 N C 0.000 175.515 175.510 0.008 0.000 1.280 12 N CA 0.000 53.054 53.050 0.007 0.000 0.885 12 N CB 0.000 38.491 38.487 0.006 0.000 1.341 13 E N 0.829 121.035 120.200 0.009 0.000 2.641 13 E HA -0.057 4.293 4.350 0.000 0.000 0.272 13 E C 0.247 176.854 176.600 0.012 0.000 0.990 13 E CA 0.811 57.218 56.400 0.011 0.000 0.971 13 E CB 0.401 30.109 29.700 0.012 0.000 0.967 13 E HN 0.399 nan 8.360 nan 0.000 0.464 14 S N 0.241 115.949 115.700 0.014 0.000 4.332 14 S HA -0.174 4.296 4.470 0.000 0.000 0.310 14 S C 0.569 175.176 174.600 0.013 0.000 1.766 14 S CA 0.635 58.844 58.200 0.015 0.000 1.564 14 S CB -0.200 63.011 63.200 0.019 0.000 0.413 14 S HN 0.691 nan 8.310 nan 0.000 0.236 15 G N -0.773 108.035 108.800 0.013 0.000 2.552 15 G HA2 0.480 4.440 3.960 0.000 0.000 0.324 15 G HA3 0.480 4.440 3.960 0.000 0.000 0.324 15 G C -0.515 174.393 174.900 0.013 0.000 1.217 15 G CA -0.864 44.243 45.100 0.012 0.000 0.989 15 G HN 0.770 nan 8.290 nan 0.000 0.490 16 N N 0.512 119.219 118.700 0.012 0.000 2.391 16 N HA -0.142 4.598 4.740 0.000 0.000 0.316 16 N C -0.660 174.860 175.510 0.016 0.000 1.189 16 N CA 1.140 54.198 53.050 0.013 0.000 0.861 16 N CB -0.149 38.345 38.487 0.012 0.000 1.098 16 N HN 0.509 nan 8.380 nan 0.000 0.558 17 E N 0.861 121.071 120.200 0.017 0.000 2.933 17 E HA 0.197 4.547 4.350 0.000 0.000 0.372 17 E C -1.138 175.473 176.600 0.019 0.000 1.011 17 E CA -0.372 56.041 56.400 0.021 0.000 0.704 17 E CB 0.585 30.300 29.700 0.025 0.000 1.423 17 E HN 0.499 nan 8.360 nan 0.000 0.420 18 G N 2.014 110.825 108.800 0.017 0.000 2.965 18 G HA2 0.469 4.429 3.960 0.000 0.000 0.301 18 G HA3 0.469 4.429 3.960 0.000 0.000 0.301 18 G C -1.563 173.343 174.900 0.011 0.000 1.878 18 G CA -0.185 44.923 45.100 0.014 0.000 0.828 18 G HN 0.293 nan 8.290 nan 0.000 0.435 19 V N 3.440 123.361 119.914 0.012 0.000 3.001 19 V HA 0.545 4.665 4.120 0.000 0.000 0.314 19 V C 0.562 176.659 176.094 0.006 0.000 1.099 19 V CA -0.985 61.319 62.300 0.006 0.000 0.989 19 V CB 1.906 33.733 31.823 0.006 0.000 1.040 19 V HN 0.479 nan 8.190 nan 0.000 0.434 20 I N 3.485 124.055 120.570 -0.000 0.000 2.584 20 I HA 0.088 4.258 4.170 0.000 0.000 0.255 20 I C 1.113 177.232 176.117 0.003 0.000 1.145 20 I CA 1.178 62.479 61.300 0.001 0.000 1.462 20 I CB 0.312 38.310 38.000 -0.003 0.000 1.102 20 I HN 0.511 nan 8.210 nan 0.000 0.433 21 I N 2.842 123.410 120.570 -0.004 0.000 2.308 21 I HA 0.147 4.317 4.170 0.000 0.000 0.293 21 I C -0.694 175.432 176.117 0.015 0.000 1.078 21 I CA 0.020 61.319 61.300 -0.003 0.000 1.292 21 I CB -0.060 37.921 38.000 -0.033 0.000 1.423 21 I HN 0.153 nan 8.210 nan 0.000 0.493 22 N N 7.488 126.207 118.700 0.033 0.000 2.501 22 N HA 0.297 5.037 4.740 0.000 0.000 0.245 22 N C -1.285 174.272 175.510 0.079 0.000 0.974 22 N CA -0.590 52.490 53.050 0.051 0.000 0.941 22 N CB 0.800 39.314 38.487 0.046 0.000 1.122 22 N HN 0.696 nan 8.380 nan 0.000 0.507 23 N N 0.696 119.458 118.700 0.104 0.000 4.102 23 N HA -0.219 4.521 4.740 0.000 0.000 0.315 23 N C -0.610 175.011 175.510 0.185 0.000 2.203 23 N CA 0.130 53.275 53.050 0.157 0.000 2.949 23 N CB -0.220 38.350 38.487 0.139 0.000 0.308 23 N HN 0.449 nan 8.380 nan 0.000 0.727 24 F N 2.415 122.326 119.950 -0.064 0.000 2.289 24 F HA 0.302 4.829 4.527 0.000 0.000 0.280 24 F C 1.544 177.240 175.800 -0.174 0.000 1.045 24 F CA 0.673 58.548 58.000 -0.209 0.000 1.236 24 F CB -0.593 38.129 39.000 -0.463 0.000 1.116 24 F HN 0.579 nan 8.300 nan 0.000 0.550 25 Y N 1.003 121.281 120.300 -0.037 0.000 1.865 25 Y HA -0.073 4.477 4.550 0.000 0.000 0.154 25 Y C 0.887 176.730 175.900 -0.094 0.000 0.806 25 Y CA 1.302 59.297 58.100 -0.176 0.000 0.735 25 Y CB -1.215 37.227 38.460 -0.029 0.000 0.788 25 Y HN -0.046 nan 8.280 nan 0.000 0.662 26 S N -1.670 114.180 115.700 0.250 0.000 2.546 26 S HA 0.119 4.589 4.470 0.000 0.000 0.303 26 S C -0.064 174.671 174.600 0.224 0.000 1.067 26 S CA -0.649 57.683 58.200 0.220 0.000 0.944 26 S CB 0.625 64.003 63.200 0.296 0.000 1.155 26 S HN 0.493 nan 8.310 nan 0.000 0.449 27 N N 2.280 121.062 118.700 0.138 0.000 2.161 27 N HA -0.360 4.380 4.740 0.000 0.000 0.199 27 N C 1.566 177.114 175.510 0.064 0.000 0.990 27 N CA 2.131 55.236 53.050 0.092 0.000 0.902 27 N CB -0.243 38.279 38.487 0.058 0.000 1.074 27 N HN 0.646 nan 8.380 nan 0.000 0.556 28 Q N -0.766 119.051 119.800 0.028 0.000 2.242 28 Q HA -0.220 4.120 4.340 0.000 0.000 0.211 28 Q C 1.291 177.188 176.000 -0.172 0.000 0.992 28 Q CA 1.737 57.485 55.803 -0.091 0.000 0.889 28 Q CB -0.125 28.515 28.738 -0.163 0.000 0.913 28 Q HN 0.568 nan 8.270 nan 0.000 0.422 29 Y N -1.235 119.071 120.300 0.010 0.000 2.479 29 Y HA -0.010 4.541 4.550 0.000 0.000 0.283 29 Y C 2.250 178.133 175.900 -0.028 0.000 1.109 29 Y CA 0.779 58.874 58.100 -0.008 0.000 1.239 29 Y CB 0.346 38.814 38.460 0.013 0.000 1.108 29 Y HN 0.038 nan 8.280 nan 0.000 0.548 30 Q N -0.524 119.368 119.800 0.152 0.000 2.165 30 Q HA 0.020 4.360 4.340 0.000 0.000 0.197 30 Q C 0.961 176.986 176.000 0.042 0.000 0.952 30 Q CA 0.662 56.516 55.803 0.084 0.000 0.848 30 Q CB 0.377 29.189 28.738 0.124 0.000 0.931 30 Q HN 0.345 nan 8.270 nan 0.000 0.470 31 N N -1.628 117.092 118.700 0.033 0.000 3.245 31 N HA 0.257 4.997 4.740 0.000 0.000 0.333 31 N C -0.757 174.746 175.510 -0.012 0.000 1.403 31 N CA -0.273 52.783 53.050 0.011 0.000 0.648 31 N CB 1.449 39.947 38.487 0.018 0.000 1.572 31 N HN -0.194 nan 8.380 nan 0.000 0.516 32 S N 0.756 116.447 115.700 -0.016 0.000 2.499 32 S HA 0.330 4.800 4.470 0.000 0.000 0.238 32 S C 0.489 175.066 174.600 -0.039 0.000 1.205 32 S CA -0.281 57.900 58.200 -0.033 0.000 1.203 32 S CB -0.398 62.787 63.200 -0.025 0.000 0.954 32 S HN 0.474 nan 8.310 nan 0.000 0.484 33 I N 1.044 121.586 120.570 -0.046 0.000 5.050 33 I HA -0.439 3.731 4.170 0.000 0.000 0.087 33 I C 0.281 176.381 176.117 -0.028 0.000 0.929 33 I CA 1.605 62.880 61.300 -0.043 0.000 1.639 33 I CB 0.083 38.045 38.000 -0.063 0.000 1.365 33 I HN 0.459 nan 8.210 nan 0.000 0.279 34 D N -0.533 119.852 120.400 -0.024 0.000 4.346 34 D HA 0.206 4.846 4.640 0.000 0.000 0.161 34 D C -1.230 175.061 176.300 -0.014 0.000 0.462 34 D CA 0.451 54.441 54.000 -0.016 0.000 0.619 34 D CB -0.140 40.653 40.800 -0.011 0.000 1.658 34 D HN 0.400 nan 8.370 nan 0.000 0.088 35 L N 0.404 121.619 121.223 -0.013 0.000 4.880 35 L HA 0.191 4.531 4.340 0.000 0.000 0.247 35 L C -1.651 175.213 176.870 -0.010 0.000 1.060 35 L CA 0.193 55.025 54.840 -0.013 0.000 0.859 35 L CB -0.277 41.772 42.059 -0.016 0.000 1.221 35 L HN 0.144 nan 8.230 nan 0.000 0.193 36 S N 1.610 117.305 115.700 -0.009 0.000 2.720 36 S HA 0.968 5.439 4.470 0.000 0.000 0.278 36 S C -0.390 174.206 174.600 -0.007 0.000 1.172 36 S CA 0.250 58.446 58.200 -0.007 0.000 1.019 36 S CB 1.467 64.664 63.200 -0.006 0.000 1.049 36 S HN 1.768 nan 8.310 nan 0.000 0.483 53 S N 1.621 117.321 115.700 -0.000 0.000 2.578 53 S HA 0.522 4.992 4.470 0.000 0.000 0.285 53 S C -0.966 173.634 174.600 -0.000 0.000 1.126 53 S CA -0.739 57.461 58.200 -0.000 0.000 0.878 53 S CB 1.416 64.616 63.200 -0.000 0.000 1.091 53 S HN 0.831 nan 8.310 nan 0.000 0.450 54 N N 0.175 118.875 118.700 -0.000 0.000 2.531 54 N HA 0.847 5.587 4.740 0.000 0.000 0.301 54 N C -1.010 174.500 175.510 -0.000 0.000 1.310 54 N CA -0.617 52.432 53.050 -0.000 0.000 0.949 54 N CB 0.416 38.903 38.487 -0.000 0.000 1.111 54 N HN 0.419 nan 8.380 nan 0.000 0.565 55 L N -0.402 120.821 121.223 -0.000 0.000 2.999 55 L HA 0.590 4.930 4.340 0.000 0.000 0.274 55 L C -2.157 174.713 176.870 -0.000 0.000 1.044 55 L CA -0.495 54.344 54.840 -0.000 0.000 0.943 55 L CB 1.347 43.406 42.059 -0.000 0.000 1.522 55 L HN 0.522 nan 8.230 nan 0.000 0.400 56 L N 0.000 121.223 121.223 -0.000 0.000 2.949 56 L HA 0.000 4.340 4.340 0.000 0.000 0.249 56 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 56 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 56 L HN 0.000 nan 8.230 nan 0.000 0.502