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 1nbj_1_A DATA FIRST_RESID 1 DATA SEQUENCE cAEScVYIPc TVTALLGcSc SNRVcYNGIP 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 c HA 0.000 4.486 4.570 -0.140 0.000 0.325 1 c C 0.000 174.039 174.090 -0.085 0.000 1.270 1 c CA 0.000 56.236 56.329 -0.155 0.000 1.963 1 c CB 0.000 42.464 42.510 -0.077 0.000 2.134 2 A N 1.923 124.714 122.820 -0.049 0.000 2.840 2 A HA 0.059 4.364 4.320 -0.024 0.000 0.269 2 A C -1.308 176.275 177.584 -0.002 0.000 1.439 2 A CA 0.262 52.285 52.037 -0.024 0.000 1.083 2 A CB -0.820 18.166 19.000 -0.023 0.000 1.019 2 A HN 0.306 8.427 8.150 -0.050 0.000 0.607 3 E N -0.411 119.797 120.200 0.013 0.000 2.321 3 E HA 0.209 4.574 4.350 0.025 0.000 0.281 3 E C -1.713 174.921 176.600 0.056 0.000 0.910 3 E CA -0.781 55.637 56.400 0.030 0.000 0.770 3 E CB 3.653 33.369 29.700 0.026 0.000 1.225 3 E HN -0.552 7.708 8.360 0.011 0.107 0.417 4 S N 2.897 118.632 115.700 0.059 0.000 2.437 4 S HA 0.414 4.939 4.470 0.092 0.000 0.305 4 S C 0.366 175.014 174.600 0.081 0.000 1.109 4 S CA -1.064 57.182 58.200 0.077 0.000 1.099 4 S CB 1.549 64.793 63.200 0.073 0.000 1.004 4 S HN 0.395 8.733 8.310 0.046 0.000 0.475 5 c N 1.148 119.796 118.600 0.081 0.000 2.626 5 c HA 0.586 5.465 4.570 0.075 -0.264 0.266 5 c C 1.189 175.332 174.090 0.089 0.000 1.317 5 c CA -1.818 54.556 56.329 0.074 0.000 1.716 5 c CB -1.337 41.205 42.510 0.055 0.000 1.819 5 c HN 0.204 8.399 8.230 0.082 0.084 0.578 6 V N 0.422 120.408 119.914 0.121 0.000 2.311 6 V HA -0.412 3.759 4.120 0.085 0.000 0.256 6 V C 1.328 177.526 176.094 0.174 0.000 1.077 6 V CA 3.109 65.507 62.300 0.164 0.000 1.067 6 V CB -0.329 31.655 31.823 0.269 0.000 0.659 6 V HN -0.414 7.761 8.190 0.113 0.083 0.451 7 Y N -4.077 116.228 120.300 0.009 0.000 2.471 7 Y HA 0.042 4.596 4.550 0.006 0.000 0.249 7 Y C -0.455 175.449 175.900 0.007 0.000 1.116 7 Y CA -0.045 58.059 58.100 0.007 0.000 1.240 7 Y CB 1.629 40.093 38.460 0.006 0.000 1.251 7 Y HN -0.101 8.363 8.280 0.326 0.012 0.527 8 I N -6.260 114.395 120.570 0.141 0.000 2.787 8 I HA 0.446 4.654 4.170 0.063 0.000 0.294 8 I C -3.232 172.920 176.117 0.059 0.000 1.365 8 I CA -3.339 58.011 61.300 0.083 0.000 1.029 8 I CB 2.845 40.893 38.000 0.080 0.000 1.313 8 I HN -0.746 7.443 8.210 0.148 0.110 0.431 9 P HA 0.130 4.570 4.420 0.033 0.000 0.269 9 P C -0.105 177.215 177.300 0.034 0.000 1.215 9 P CA -0.358 62.761 63.100 0.033 0.000 0.780 9 P CB 0.374 32.088 31.700 0.023 0.000 0.898 10 c N 1.656 120.277 118.600 0.034 0.000 2.563 10 c HA -0.140 4.534 4.570 0.034 -0.084 0.411 10 c C 0.780 174.884 174.090 0.023 0.000 1.386 10 c CA 0.860 57.208 56.329 0.031 0.000 1.703 10 c CB -1.770 40.759 42.510 0.032 0.000 2.596 10 c HN 0.527 8.778 8.230 0.035 0.000 0.605 11 T N 5.448 120.014 114.554 0.020 0.000 3.391 11 T HA 0.153 4.512 4.350 0.015 0.000 0.233 11 T C 1.794 176.500 174.700 0.010 0.000 0.960 11 T CA 1.717 63.826 62.100 0.015 0.000 1.342 11 T CB 0.735 69.612 68.868 0.015 0.000 1.124 11 T HN 0.504 9.233 8.240 0.021 -0.476 0.396 12 V N 1.298 121.217 119.914 0.008 0.000 2.295 12 V HA -0.304 3.818 4.120 0.003 0.000 0.246 12 V C 1.752 177.847 176.094 0.002 0.000 1.049 12 V CA 4.235 66.537 62.300 0.003 0.000 1.024 12 V CB -0.114 31.709 31.823 0.001 0.000 0.648 12 V HN 0.352 8.955 8.190 0.009 -0.408 0.447 13 T N -2.063 112.493 114.554 0.003 0.000 3.051 13 T HA -0.276 4.070 4.350 -0.006 0.000 0.269 13 T C 0.655 175.359 174.700 0.006 0.000 1.127 13 T CA 2.687 64.787 62.100 0.001 0.000 1.107 13 T CB -0.533 68.335 68.868 0.001 0.000 0.898 13 T HN -0.402 8.275 8.240 0.006 -0.433 0.517 14 A N 1.366 124.192 122.820 0.010 0.000 1.930 14 A HA -0.085 4.244 4.320 0.015 0.000 0.217 14 A C 2.277 179.865 177.584 0.008 0.000 1.175 14 A CA 2.452 54.496 52.037 0.012 0.000 0.627 14 A CB -0.823 18.184 19.000 0.013 0.000 0.815 14 A HN -0.675 7.285 8.150 0.010 0.196 0.443 15 L N -2.340 118.886 121.223 0.005 0.000 2.201 15 L HA -0.278 4.064 4.340 0.004 0.000 0.212 15 L C 1.218 178.088 176.870 0.001 0.000 1.105 15 L CA 2.533 57.374 54.840 0.003 0.000 0.775 15 L CB -0.045 42.014 42.059 0.001 0.000 0.913 15 L HN -0.475 7.645 8.230 0.005 0.112 0.440 16 L N -3.549 117.674 121.223 -0.001 0.000 2.554 16 L HA 0.027 4.365 4.340 -0.005 0.000 0.226 16 L C 0.336 177.206 176.870 -0.000 0.000 1.137 16 L CA -0.061 54.777 54.840 -0.004 0.000 0.863 16 L CB 0.204 42.257 42.059 -0.011 0.000 0.985 16 L HN -0.489 7.573 8.230 0.000 0.168 0.451 17 G N -2.824 105.979 108.800 0.005 0.000 2.132 17 G HA2 -0.366 3.600 3.960 0.011 0.000 0.228 17 G HA3 -0.366 3.599 3.960 0.009 0.000 0.228 17 G C -0.311 174.599 174.900 0.016 0.000 1.000 17 G CA -0.085 45.021 45.100 0.010 0.000 0.693 17 G HN -0.560 7.525 8.290 0.006 0.208 0.515 18 c N 0.140 118.750 118.600 0.017 0.000 2.576 18 c HA -0.086 4.627 4.570 0.036 -0.121 0.401 18 c C -0.254 173.862 174.090 0.043 0.000 1.314 18 c CA -0.178 56.169 56.329 0.031 0.000 1.855 18 c CB -1.183 41.341 42.510 0.023 0.000 2.537 18 c HN 0.149 8.289 8.230 0.012 0.097 0.578 19 S N 3.465 119.202 115.700 0.061 0.000 2.509 19 S HA 0.274 4.768 4.470 0.041 0.000 0.297 19 S C -1.018 173.624 174.600 0.069 0.000 1.118 19 S CA -1.116 57.116 58.200 0.054 0.000 1.074 19 S CB 2.770 65.997 63.200 0.045 0.000 1.038 19 S HN 0.421 8.777 8.310 0.076 0.000 0.498 20 c N 7.258 125.888 118.600 0.049 0.000 2.627 20 c HA -0.014 4.595 4.570 0.065 0.000 0.404 20 c C -0.652 173.454 174.090 0.027 0.000 1.340 20 c CA -0.135 56.221 56.329 0.046 0.000 1.758 20 c CB -1.882 40.647 42.510 0.031 0.000 2.501 20 c HN 0.680 8.933 8.230 0.037 0.000 0.588 21 S N 7.404 123.114 115.700 0.017 0.000 2.603 21 S HA 0.140 4.594 4.470 -0.027 0.000 0.274 21 S C -1.282 173.275 174.600 -0.072 0.000 1.168 21 S CA -0.387 57.792 58.200 -0.034 0.000 0.963 21 S CB 1.179 64.345 63.200 -0.056 0.000 1.078 21 S HN 0.535 8.753 8.310 0.040 0.116 0.477 22 N N 7.126 125.788 118.700 -0.063 0.000 2.735 22 N HA -0.340 4.372 4.740 -0.048 0.000 0.248 22 N C -1.014 174.478 175.510 -0.030 0.000 1.083 22 N CA 1.453 54.465 53.050 -0.064 0.000 0.703 22 N CB -0.690 37.728 38.487 -0.114 0.000 1.005 22 N HN 0.700 9.051 8.380 -0.048 0.000 0.550 23 R N -11.004 109.493 120.500 -0.005 0.000 3.951 23 R HA -0.502 3.853 4.340 0.027 0.000 0.352 23 R C -2.357 173.975 176.300 0.052 0.000 1.178 23 R CA 1.425 57.541 56.100 0.026 0.000 0.949 23 R CB -2.052 28.268 30.300 0.033 0.000 1.452 23 R HN 0.276 8.518 8.270 -0.011 0.021 0.540 24 V N -3.368 116.579 119.914 0.055 0.000 2.888 24 V HA 0.233 4.424 4.120 0.117 0.000 0.309 24 V C -1.884 174.325 176.094 0.192 0.000 1.114 24 V CA -1.923 60.453 62.300 0.127 0.000 0.940 24 V CB 3.676 35.603 31.823 0.173 0.000 1.021 24 V HN -0.507 7.511 8.190 0.021 0.185 0.426 25 c N 8.407 127.125 118.600 0.197 0.000 2.576 25 c HA 0.378 5.261 4.570 0.157 -0.218 0.401 25 c C -0.834 173.433 174.090 0.296 0.000 1.314 25 c CA -0.320 56.118 56.329 0.183 0.000 1.855 25 c CB -2.326 40.238 42.510 0.089 0.000 2.537 25 c HN 0.515 8.837 8.230 0.153 0.000 0.578 26 Y N 2.907 123.212 120.300 0.007 0.000 2.545 26 Y HA 0.276 4.941 4.550 0.006 -0.112 0.348 26 Y C -1.754 174.149 175.900 0.005 0.000 1.002 26 Y CA -1.137 56.966 58.100 0.006 0.000 1.039 26 Y CB 4.821 43.284 38.460 0.005 0.000 1.271 26 Y HN 0.920 9.355 8.280 0.258 0.000 0.467 27 N N 1.198 119.938 118.700 0.068 0.000 2.805 27 N HA 0.123 4.906 4.740 0.072 0.000 0.216 27 N C 0.640 176.160 175.510 0.017 0.000 1.447 27 N CA 0.222 53.298 53.050 0.043 0.000 0.785 27 N CB 0.431 38.926 38.487 0.013 0.000 1.458 27 N HN 0.115 8.469 8.380 -0.044 0.000 0.547 28 G N 3.099 111.933 108.800 0.056 0.000 2.708 28 G HA2 -0.317 3.678 3.960 0.060 0.000 0.229 28 G HA3 -0.317 3.653 3.960 0.017 0.000 0.229 28 G C -1.136 173.769 174.900 0.008 0.000 1.236 28 G CA 0.664 45.787 45.100 0.038 0.000 0.749 28 G HN 0.320 8.677 8.290 0.111 0.000 0.515 29 I N -1.209 119.318 120.570 -0.072 0.000 2.846 29 I HA 0.564 4.660 4.170 -0.124 0.000 0.307 29 I C -2.524 173.337 176.117 -0.426 0.000 1.053 29 I CA -3.529 57.672 61.300 -0.164 0.000 1.050 29 I CB 0.887 38.818 38.000 -0.115 0.000 1.239 29 I HN -0.365 7.670 8.210 -0.069 0.134 0.439 30 P HA 0.000 3.107 4.420 -2.135 0.032 0.216 30 P CA 0.000 62.500 63.100 -1.000 0.000 0.800 30 P CB 0.000 31.346 31.700 -0.589 0.000 0.726