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 3ir0_1_W DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKT 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.800 175.800 -0.000 0.000 0.967 1 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 1 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 2 V N -0.243 119.836 119.914 0.275 0.000 2.914 2 V HA 0.646 4.766 4.120 -0.000 0.000 0.314 2 V C -0.873 175.269 176.094 0.079 0.000 1.084 2 V CA -1.360 61.016 62.300 0.126 0.000 0.963 2 V CB 1.588 33.464 31.823 0.089 0.000 1.025 2 V HN 0.754 nan 8.190 nan 0.000 0.432 3 N N 2.813 121.546 118.700 0.055 0.000 2.520 3 N HA 0.306 5.046 4.740 -0.000 0.000 0.273 3 N C -0.576 174.954 175.510 0.034 0.000 1.155 3 N CA -0.323 52.750 53.050 0.038 0.000 0.967 3 N CB 1.254 39.763 38.487 0.035 0.000 1.092 3 N HN 0.717 nan 8.380 nan 0.000 0.457 4 Q N 0.519 120.339 119.800 0.033 0.000 2.252 4 Q HA 0.262 4.602 4.340 -0.000 0.000 0.256 4 Q C -0.572 175.499 176.000 0.117 0.000 1.020 4 Q CA -0.373 55.457 55.803 0.046 0.000 0.913 4 Q CB 1.588 30.329 28.738 0.005 0.000 1.286 4 Q HN 0.577 nan 8.270 nan 0.000 0.480 5 H N 0.987 120.048 119.070 -0.014 0.000 2.792 5 H HA 0.413 4.969 4.556 -0.000 0.000 0.298 5 H C -1.079 174.252 175.328 0.006 0.000 1.042 5 H CA -0.297 55.750 56.048 -0.002 0.000 1.300 5 H CB 0.152 29.911 29.762 -0.005 0.000 1.431 5 H HN 0.284 nan 8.280 nan 0.000 0.496 6 L N 6.341 127.498 121.223 -0.109 0.000 2.408 6 L HA 0.297 4.637 4.340 -0.000 0.000 0.257 6 L C -0.450 176.372 176.870 -0.080 0.000 1.053 6 L CA -0.470 54.329 54.840 -0.067 0.000 0.922 6 L CB 0.692 42.746 42.059 -0.009 0.000 1.261 6 L HN 0.552 nan 8.230 nan 0.000 0.458 7 C N 1.447 120.682 119.300 -0.108 0.000 2.351 7 C HA 0.860 5.320 4.460 -0.000 0.000 0.359 7 C C 1.420 176.414 174.990 0.006 0.000 1.193 7 C CA 0.199 59.186 59.018 -0.052 0.000 2.270 7 C CB 0.847 28.531 27.740 -0.094 0.000 2.369 7 C HN 1.028 nan 8.230 nan 0.000 0.553 8 G N 2.097 110.900 108.800 0.006 0.000 2.578 8 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.275 8 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.275 8 G C 1.130 175.956 174.900 -0.122 0.000 1.271 8 G CA 0.832 45.906 45.100 -0.043 0.000 0.941 8 G HN 1.592 nan 8.290 nan 0.000 0.564 9 S N -0.939 114.626 115.700 -0.225 0.000 2.420 9 S HA -0.252 4.218 4.470 -0.000 0.000 0.237 9 S C 1.774 176.222 174.600 -0.253 0.000 1.023 9 S CA 2.292 60.325 58.200 -0.277 0.000 0.991 9 S CB -0.589 62.438 63.200 -0.288 0.000 0.792 9 S HN 0.786 nan 8.310 nan 0.000 0.488 10 H N 0.663 119.686 119.070 -0.078 0.000 2.489 10 H HA 0.064 4.620 4.556 0.000 0.000 0.295 10 H C 2.020 177.300 175.328 -0.081 0.000 1.082 10 H CA 1.300 57.304 56.048 -0.073 0.000 1.295 10 H CB -0.442 29.281 29.762 -0.065 0.000 1.380 10 H HN 0.401 nan 8.280 nan 0.000 0.548 11 L N 0.124 121.350 121.223 0.005 0.000 2.068 11 L HA -0.054 4.286 4.340 -0.000 0.000 0.204 11 L C 2.408 179.214 176.870 -0.107 0.000 1.076 11 L CA 0.932 55.761 54.840 -0.018 0.000 0.753 11 L CB -0.656 41.442 42.059 0.064 0.000 0.910 11 L HN -0.071 nan 8.230 nan 0.000 0.439 12 V N 0.074 119.874 119.914 -0.190 0.000 2.469 12 V HA -0.247 3.873 4.120 -0.000 0.000 0.251 12 V C 2.623 178.634 176.094 -0.137 0.000 1.064 12 V CA 1.709 63.877 62.300 -0.219 0.000 1.066 12 V CB -0.543 31.100 31.823 -0.300 0.000 0.667 12 V HN 0.492 nan 8.190 nan 0.000 0.461 13 E N 0.018 120.169 120.200 -0.081 0.000 2.072 13 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 13 E C 2.395 178.980 176.600 -0.024 0.000 0.985 13 E CA 1.369 57.761 56.400 -0.013 0.000 0.801 13 E CB -0.381 29.332 29.700 0.021 0.000 0.750 13 E HN 0.580 nan 8.360 nan 0.000 0.452 14 A N 1.308 124.083 122.820 -0.074 0.000 1.908 14 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 14 A C 2.349 179.808 177.584 -0.209 0.000 1.181 14 A CA 1.222 53.190 52.037 -0.115 0.000 0.627 14 A CB -0.708 18.232 19.000 -0.102 0.000 0.818 14 A HN 0.157 nan 8.150 nan 0.000 0.445 15 L N -2.494 118.509 121.223 -0.366 0.000 2.109 15 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 15 L C 2.550 179.005 176.870 -0.691 0.000 1.086 15 L CA 1.578 56.004 54.840 -0.690 0.000 0.760 15 L CB -0.656 40.614 42.059 -1.316 0.000 0.910 15 L HN 0.563 nan 8.230 nan 0.000 0.437 16 Y N 0.525 120.494 120.300 -0.551 0.000 2.145 16 Y HA -0.251 4.299 4.550 -0.000 0.000 0.286 16 Y C 2.368 178.233 175.900 -0.058 0.000 1.145 16 Y CA 1.506 59.562 58.100 -0.072 0.000 1.148 16 Y CB -0.090 38.422 38.460 0.086 0.000 0.981 16 Y HN -0.023 nan 8.280 nan 0.000 0.507 17 L N -1.061 120.124 121.223 -0.064 0.000 2.046 17 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 17 L C 2.279 179.045 176.870 -0.174 0.000 1.077 17 L CA 1.429 56.206 54.840 -0.105 0.000 0.747 17 L CB -0.672 41.368 42.059 -0.032 0.000 0.896 17 L HN 0.193 nan 8.230 nan 0.000 0.432 18 V N -1.345 118.460 119.914 -0.181 0.000 2.453 18 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 18 V C 2.194 178.209 176.094 -0.132 0.000 1.048 18 V CA 1.525 63.732 62.300 -0.155 0.000 1.049 18 V CB 0.050 31.778 31.823 -0.158 0.000 0.672 18 V HN 0.549 nan 8.190 nan 0.000 0.457 19 C N -1.324 117.885 119.300 -0.151 0.000 2.689 19 C HA 0.557 5.017 4.460 -0.000 0.000 0.336 19 C C 2.009 176.923 174.990 -0.127 0.000 1.304 19 C CA -0.186 58.789 59.018 -0.072 0.000 1.860 19 C CB -0.501 27.268 27.740 0.048 0.000 2.405 19 C HN 0.717 nan 8.230 nan 0.000 0.557 20 G N 2.616 111.225 108.800 -0.318 0.000 2.672 20 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.324 20 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.324 20 G C 0.649 175.400 174.900 -0.249 0.000 1.286 20 G CA 1.406 46.173 45.100 -0.555 0.000 1.004 20 G HN 0.631 nan 8.290 nan 0.000 0.548 21 E N 0.634 120.745 120.200 -0.149 0.000 2.481 21 E HA 0.134 4.484 4.350 -0.000 0.000 0.195 21 E C 2.115 178.691 176.600 -0.040 0.000 1.047 21 E CA 1.059 57.431 56.400 -0.048 0.000 0.867 21 E CB -0.130 29.561 29.700 -0.015 0.000 0.858 21 E HN 0.691 nan 8.360 nan 0.000 0.513 22 R N 1.390 121.864 120.500 -0.043 0.000 2.293 22 R HA 0.003 4.343 4.340 -0.000 0.000 0.219 22 R C 0.576 176.854 176.300 -0.036 0.000 1.091 22 R CA 0.947 57.031 56.100 -0.026 0.000 1.004 22 R CB -0.506 29.786 30.300 -0.013 0.000 0.865 22 R HN 0.267 nan 8.270 nan 0.000 0.469 23 G N -0.892 107.884 108.800 -0.039 0.000 2.781 23 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.683 23 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.683 23 G C -0.524 174.350 174.900 -0.042 0.000 1.390 23 G CA -0.216 44.808 45.100 -0.127 0.000 0.850 23 G HN 0.479 nan 8.290 nan 0.000 0.557 24 F N -2.510 117.276 119.950 -0.274 0.000 2.741 24 F HA 0.838 5.365 4.527 -0.000 0.000 0.313 24 F C -1.167 174.357 175.800 -0.461 0.000 1.153 24 F CA -2.430 55.415 58.000 -0.258 0.000 0.931 24 F CB 0.859 39.826 39.000 -0.055 0.000 1.335 24 F HN 0.541 nan 8.300 nan 0.000 0.460 25 F N 1.566 121.696 119.950 0.300 0.000 2.458 25 F HA 0.462 4.989 4.527 0.000 0.000 0.336 25 F C -1.015 175.026 175.800 0.401 0.000 1.114 25 F CA -0.941 57.189 58.000 0.217 0.000 0.987 25 F CB 1.641 40.713 39.000 0.119 0.000 1.130 25 F HN 0.572 nan 8.300 nan 0.000 0.458 26 Y N 2.213 122.736 120.300 0.372 0.000 2.417 26 Y HA 0.451 5.001 4.550 0.000 0.000 0.336 26 Y C -0.505 175.509 175.900 0.191 0.000 0.961 26 Y CA -0.830 57.444 58.100 0.290 0.000 1.215 26 Y CB 1.034 39.661 38.460 0.278 0.000 1.120 26 Y HN 0.544 nan 8.280 nan 0.000 0.499 27 T N 8.268 122.702 114.554 -0.201 0.000 3.241 27 T HA 0.334 4.684 4.350 -0.000 0.000 0.387 27 T C -2.282 172.246 174.700 -0.287 0.000 1.451 27 T CA -0.989 61.000 62.100 -0.185 0.000 1.363 27 T CB 0.139 68.981 68.868 -0.043 0.000 1.074 27 T HN 0.470 nan 8.240 nan 0.000 0.598 28 P HA 0.404 nan 4.420 nan 0.000 0.274 28 P C 0.070 177.293 177.300 -0.129 0.000 1.256 28 P CA -0.742 62.205 63.100 -0.255 0.000 0.795 28 P CB 0.860 32.410 31.700 -0.250 0.000 1.038 29 K N -0.129 120.221 120.400 -0.083 0.000 2.202 29 K HA 0.385 4.705 4.320 -0.000 0.000 0.264 29 K C 0.391 176.967 176.600 -0.040 0.000 1.010 29 K CA -0.212 56.044 56.287 -0.051 0.000 0.940 29 K CB 0.419 32.899 32.500 -0.034 0.000 0.983 29 K HN 0.586 nan 8.250 nan 0.000 0.475 30 T N 0.000 114.536 114.554 -0.030 0.000 3.816 30 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 30 T CA 0.000 62.087 62.100 -0.021 0.000 1.349 30 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658