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 2eti_1_A DATA FIRST_RESID 1 DATA SEQUENCE GcPRILMRcK QDSDcLAGcV cGPNGFcG 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.905 174.900 0.008 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 c N 1.791 120.397 118.600 0.010 0.000 2.496 2 c HA 0.115 4.699 4.570 0.023 0.000 0.281 2 c C -1.491 172.610 174.090 0.019 0.000 1.250 2 c CA -0.428 55.912 56.329 0.017 0.000 1.717 2 c CB -2.053 40.467 42.510 0.016 0.000 2.082 2 c HN 0.144 8.379 8.230 0.008 0.000 0.472 3 P HA -0.096 4.332 4.420 0.013 0.000 0.277 3 P C -1.081 176.208 177.300 -0.020 0.000 1.276 3 P CA 0.246 63.346 63.100 0.001 0.000 0.788 3 P CB 0.533 32.231 31.700 -0.003 0.000 1.114 4 R N -6.051 114.419 120.500 -0.050 0.000 1.108 4 R HA -0.298 3.972 4.340 -0.116 0.000 0.425 4 R C -0.671 175.540 176.300 -0.149 0.000 1.347 4 R CA 0.218 56.261 56.100 -0.094 0.000 1.080 4 R CB -1.287 28.973 30.300 -0.068 0.000 3.248 4 R HN 0.320 8.563 8.270 -0.045 0.000 0.507 5 I N -1.209 119.178 120.570 -0.305 0.000 2.278 5 I HA 0.052 3.944 4.170 -0.463 0.000 0.296 5 I C -0.783 175.032 176.117 -0.503 0.000 1.121 5 I CA -0.074 60.829 61.300 -0.662 0.000 1.267 5 I CB -0.316 36.898 38.000 -1.310 0.000 1.447 5 I HN 0.296 8.331 8.210 -0.293 0.000 0.509 6 L N 0.247 121.412 121.223 -0.097 0.000 3.443 6 L HA 0.437 4.951 4.340 0.289 0.000 0.358 6 L C -1.420 175.571 176.870 0.202 0.000 1.338 6 L CA -0.542 54.371 54.840 0.121 0.000 0.905 6 L CB 0.030 42.107 42.059 0.029 0.000 1.317 6 L HN -0.295 7.927 8.230 -0.014 0.000 0.602 7 M N 0.562 120.346 119.600 0.308 0.000 2.060 7 M HA 0.250 4.813 4.480 0.138 0.000 0.275 7 M C -1.196 175.241 176.300 0.229 0.000 0.919 7 M CA -0.421 55.000 55.300 0.202 0.000 0.970 7 M CB 2.498 35.173 32.600 0.126 0.000 1.670 7 M HN -0.760 7.845 8.290 0.525 0.000 0.440 8 R N 2.699 123.226 120.500 0.045 0.000 2.239 8 R HA 0.414 4.475 4.340 -0.688 -0.134 0.332 8 R C -0.986 175.175 176.300 -0.230 0.000 0.988 8 R CA -1.303 54.613 56.100 -0.306 0.000 0.859 8 R CB -0.753 29.338 30.300 -0.349 0.000 1.148 8 R HN 0.016 8.307 8.270 0.034 0.000 0.482 9 c N 1.705 120.168 118.600 -0.229 0.000 2.351 9 c HA 0.146 4.946 4.570 -0.078 -0.277 0.359 9 c C -0.353 173.664 174.090 -0.122 0.000 1.193 9 c CA -2.233 54.026 56.329 -0.116 0.000 2.270 9 c CB 3.084 45.559 42.510 -0.058 0.000 2.369 9 c HN -0.414 7.590 8.230 -0.310 0.040 0.553 10 K N -0.093 120.261 120.400 -0.076 0.000 2.354 10 K HA 0.017 4.300 4.320 -0.063 0.000 0.194 10 K C 0.655 177.234 176.600 -0.036 0.000 1.038 10 K CA 0.588 56.842 56.287 -0.056 0.000 1.052 10 K CB 1.002 33.474 32.500 -0.047 0.000 0.861 10 K HN 0.561 9.196 8.250 -0.060 -0.421 0.535 11 Q N -3.776 116.007 119.800 -0.028 0.000 1.936 11 Q HA 0.232 4.564 4.340 -0.013 0.000 0.196 11 Q C -0.474 175.522 176.000 -0.007 0.000 0.792 11 Q CA -0.431 55.362 55.803 -0.016 0.000 0.972 11 Q CB 1.502 30.231 28.738 -0.015 0.000 1.235 11 Q HN 0.071 8.705 8.270 -0.032 -0.383 0.419 12 D N -2.634 117.765 120.400 -0.003 0.000 2.463 12 D HA -0.446 4.202 4.640 0.013 0.000 0.165 12 D C 0.900 177.204 176.300 0.006 0.000 1.471 12 D CA 2.695 56.698 54.000 0.006 0.000 1.333 12 D CB -2.157 38.648 40.800 0.008 0.000 1.227 12 D HN 0.503 8.869 8.370 -0.006 0.000 0.427 13 S N -0.452 115.248 115.700 0.000 0.000 2.400 13 S HA -0.299 4.173 4.470 0.003 0.000 0.232 13 S C 0.230 174.831 174.600 0.001 0.000 1.025 13 S CA 2.368 60.568 58.200 0.000 0.000 0.993 13 S CB -0.095 63.103 63.200 -0.003 0.000 0.808 13 S HN 0.119 8.293 8.310 -0.003 0.134 0.478 14 D N -1.050 119.348 120.400 -0.002 0.000 2.322 14 D HA -0.181 4.457 4.640 -0.003 0.000 0.210 14 D C -0.801 175.508 176.300 0.015 0.000 0.983 14 D CA 1.601 55.601 54.000 -0.001 0.000 0.902 14 D CB 0.040 40.830 40.800 -0.017 0.000 0.905 14 D HN 0.007 8.358 8.370 -0.007 0.014 0.483 15 c N -4.482 114.130 118.600 0.019 0.000 2.822 15 c HA 0.255 4.847 4.570 0.036 0.000 0.341 15 c C -1.093 173.010 174.090 0.021 0.000 1.301 15 c CA -2.648 53.699 56.329 0.029 0.000 1.706 15 c CB 2.884 45.416 42.510 0.035 0.000 2.178 15 c HN -0.317 7.716 8.230 0.014 0.205 0.481 16 L N -0.326 120.910 121.223 0.022 0.000 2.371 16 L HA 0.225 4.573 4.340 0.014 0.000 0.272 16 L C -0.099 176.780 176.870 0.015 0.000 1.124 16 L CA -0.149 54.701 54.840 0.017 0.000 0.816 16 L CB 0.003 42.072 42.059 0.016 0.000 1.129 16 L HN 0.080 8.326 8.230 0.028 0.000 0.448 17 A N 1.784 124.611 122.820 0.012 0.000 2.364 17 A HA -0.163 4.163 4.320 0.011 0.000 0.258 17 A C 0.415 178.005 177.584 0.010 0.000 1.131 17 A CA 0.407 52.451 52.037 0.010 0.000 0.800 17 A CB 0.381 19.385 19.000 0.008 0.000 1.086 17 A HN -0.031 8.126 8.150 0.010 0.000 0.508 18 G N -2.945 105.861 108.800 0.009 0.000 2.283 18 G HA2 -0.215 3.750 3.960 0.008 0.000 0.280 18 G HA3 -0.215 3.750 3.960 0.008 0.000 0.280 18 G C -1.369 173.538 174.900 0.012 0.000 1.029 18 G CA 0.237 45.342 45.100 0.009 0.000 0.840 18 G HN 0.222 8.517 8.290 0.009 0.000 0.505 19 c N 0.188 118.797 118.600 0.014 0.000 2.701 19 c HA 0.312 4.893 4.570 0.019 0.000 0.336 19 c C -1.345 172.756 174.090 0.019 0.000 1.123 19 c CA -1.494 54.846 56.329 0.019 0.000 1.326 19 c CB 1.354 43.879 42.510 0.025 0.000 1.833 19 c HN -0.463 7.760 8.230 0.013 0.015 0.473 20 V N 3.320 123.246 119.914 0.020 0.000 2.715 20 V HA 0.447 4.576 4.120 0.015 0.000 0.310 20 V C -2.173 173.936 176.094 0.025 0.000 1.054 20 V CA -2.482 59.828 62.300 0.018 0.000 0.928 20 V CB 1.938 33.769 31.823 0.014 0.000 1.007 20 V HN 0.440 8.644 8.190 0.024 0.000 0.437 21 c N 2.217 120.829 118.600 0.021 0.000 2.351 21 c HA 0.263 4.859 4.570 0.042 0.000 0.359 21 c C -0.359 173.743 174.090 0.020 0.000 1.193 21 c CA -1.615 54.729 56.329 0.025 0.000 2.270 21 c CB 2.350 44.867 42.510 0.012 0.000 2.369 21 c HN 0.195 8.433 8.230 0.013 0.000 0.553 22 G N 2.843 111.660 108.800 0.029 0.000 3.584 22 G HA2 0.326 4.291 3.960 0.009 0.000 0.152 22 G HA3 0.326 4.301 3.960 0.025 0.000 0.152 22 G C -1.654 173.262 174.900 0.025 0.000 1.298 22 G CA 1.353 46.466 45.100 0.022 0.000 0.935 22 G HN 0.601 8.918 8.290 0.046 0.000 0.516 23 P HA -0.177 4.272 4.420 0.048 0.000 0.215 23 P C 0.378 177.710 177.300 0.054 0.000 1.165 23 P CA 0.455 63.595 63.100 0.067 0.000 0.840 23 P CB 0.154 31.921 31.700 0.111 0.000 0.556 24 N N 1.024 119.785 118.700 0.101 0.000 3.111 24 N HA -0.112 4.643 4.740 0.024 0.000 0.302 24 N C -0.452 175.021 175.510 -0.061 0.000 1.317 24 N CA -0.650 52.442 53.050 0.069 0.000 1.151 24 N CB -1.856 36.713 38.487 0.137 0.000 1.456 24 N HN 0.064 8.551 8.380 0.178 0.000 0.547 25 G N -1.489 107.234 108.800 -0.128 0.000 2.333 25 G HA2 -0.473 3.452 3.960 -0.189 0.000 0.296 25 G HA3 -0.473 3.288 3.960 -0.331 0.000 0.296 25 G C -1.515 173.009 174.900 -0.626 0.000 1.059 25 G CA 0.819 45.741 45.100 -0.297 0.000 1.050 25 G HN -0.248 7.894 8.290 -0.050 0.119 0.508 26 F N -2.537 117.413 119.950 -0.000 0.000 2.650 26 F HA 0.432 5.122 4.527 -0.000 -0.164 0.320 26 F C -1.223 174.577 175.800 -0.000 0.000 1.091 26 F CA -2.154 55.846 58.000 -0.000 0.000 0.962 26 F CB 3.680 42.680 39.000 -0.000 0.000 1.363 26 F HN -0.773 7.531 8.300 0.006 0.000 0.482 27 c N -0.301 118.446 118.600 0.246 0.000 2.370 27 c HA 0.367 5.095 4.570 0.090 -0.104 0.354 27 c C 0.134 174.288 174.090 0.106 0.000 1.218 27 c CA -0.413 55.995 56.329 0.131 0.000 2.154 27 c CB 0.627 43.200 42.510 0.105 0.000 2.391 27 c HN -0.113 8.342 8.230 0.374 0.000 0.540 28 G N 0.000 108.839 108.800 0.065 0.000 5.446 28 G HA2 0.000 nan 3.960 nan 0.000 0.244 28 G HA3 0.000 3.981 3.960 0.035 0.000 0.244 28 G CA 0.000 45.125 45.100 0.041 0.000 0.502 28 G HN 0.000 8.325 8.290 0.058 0.000 0.925