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 2k1i_1_A DATA FIRST_RESID 1 DATA SEQUENCE RRTcHcRSRc LRRESNSGSc NINGRIFSLc cR 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 R HA 0.000 4.349 4.340 0.015 0.000 0.208 1 R C 0.000 176.310 176.300 0.016 0.000 0.893 1 R CA 0.000 56.108 56.100 0.014 0.000 0.921 1 R CB 0.000 30.308 30.300 0.013 0.000 0.687 2 R N 1.441 121.951 120.500 0.017 0.000 2.641 2 R HA 0.110 4.460 4.340 0.015 0.000 0.269 2 R C -0.184 176.131 176.300 0.025 0.000 1.074 2 R CA -0.314 55.797 56.100 0.018 0.000 1.133 2 R CB 0.827 31.137 30.300 0.016 0.000 1.029 2 R HN -0.011 8.269 8.270 0.016 0.000 0.488 3 T N 3.830 118.399 114.554 0.024 0.000 2.800 3 T HA -0.118 4.253 4.350 0.035 0.000 0.266 3 T C -0.937 173.790 174.700 0.046 0.000 0.939 3 T CA 1.318 63.437 62.100 0.032 0.000 1.199 3 T CB -1.289 67.592 68.868 0.022 0.000 0.899 3 T HN 0.181 8.433 8.240 0.019 0.000 0.555 4 c N 5.472 124.110 118.600 0.064 0.000 2.779 4 c HA 0.531 5.239 4.570 0.080 -0.090 0.314 4 c C -1.256 172.929 174.090 0.157 0.000 1.231 4 c CA -1.431 54.948 56.329 0.084 0.000 1.652 4 c CB 4.289 46.831 42.510 0.054 0.000 2.198 4 c HN 0.201 8.469 8.230 0.062 0.000 0.483 5 H N -0.742 118.345 119.070 0.029 0.000 2.990 5 H HA 0.254 4.839 4.556 0.048 0.000 0.336 5 H C -2.605 172.761 175.328 0.064 0.000 1.306 5 H CA 0.069 56.144 56.048 0.045 0.000 1.118 5 H CB 3.119 32.904 29.762 0.039 0.000 1.856 5 H HN 0.697 9.061 8.280 0.140 0.000 0.538 6 c N 1.626 119.738 118.600 -0.815 0.000 2.345 6 c HA 0.741 5.472 4.570 -0.107 -0.225 0.323 6 c C -1.105 172.889 174.090 -0.159 0.000 1.276 6 c CA -1.067 55.083 56.329 -0.298 0.000 1.543 6 c CB 1.387 43.833 42.510 -0.106 0.000 2.211 6 c HN 0.298 7.296 8.230 -2.053 0.000 0.493 7 R N 4.331 124.754 120.500 -0.128 0.000 2.663 7 R HA 0.294 4.149 4.340 -0.808 0.000 0.267 7 R C -0.761 175.151 176.300 -0.646 0.000 1.038 7 R CA -1.216 54.619 56.100 -0.442 0.000 0.886 7 R CB 1.746 31.998 30.300 -0.079 0.000 1.249 7 R HN 0.520 8.731 8.270 -0.098 0.000 0.463 8 S N 1.515 116.621 115.700 -0.991 0.000 2.368 8 S HA -0.226 3.940 4.470 -0.506 0.000 0.225 8 S C 0.340 174.778 174.600 -0.271 0.000 1.030 8 S CA 2.656 60.510 58.200 -0.577 0.000 0.999 8 S CB 0.222 63.137 63.200 -0.476 0.000 0.844 8 S HN 0.477 7.996 8.310 -1.318 0.000 0.459 9 R N -0.468 119.902 120.500 -0.216 0.000 2.393 9 R HA 0.278 4.559 4.340 -0.099 0.000 0.315 9 R C -1.896 174.356 176.300 -0.081 0.000 0.952 9 R CA -1.159 54.871 56.100 -0.116 0.000 0.842 9 R CB 0.886 31.134 30.300 -0.086 0.000 1.163 9 R HN -0.396 7.720 8.270 -0.257 0.000 0.450 10 c N 3.882 122.448 118.600 -0.056 0.000 2.303 10 c HA 0.310 4.869 4.570 -0.020 0.000 0.326 10 c C 0.140 174.218 174.090 -0.020 0.000 1.285 10 c CA -0.276 56.036 56.329 -0.029 0.000 1.675 10 c CB 0.047 42.544 42.510 -0.021 0.000 2.289 10 c HN 0.457 8.652 8.230 -0.057 0.000 0.512 11 L N 4.207 125.423 121.223 -0.013 0.000 2.505 11 L HA 0.131 4.462 4.340 -0.014 0.000 0.226 11 L C 1.602 178.469 176.870 -0.007 0.000 1.211 11 L CA -0.218 54.615 54.840 -0.011 0.000 0.828 11 L CB 0.704 42.757 42.059 -0.010 0.000 1.331 11 L HN 0.284 8.509 8.230 -0.009 0.000 0.513 12 R N -0.930 119.567 120.500 -0.006 0.000 2.096 12 R HA -0.288 4.049 4.340 -0.004 0.000 0.235 12 R C 0.657 176.956 176.300 -0.001 0.000 1.127 12 R CA 2.265 58.363 56.100 -0.004 0.000 0.968 12 R CB -0.423 29.874 30.300 -0.004 0.000 0.861 12 R HN 0.249 8.515 8.270 -0.007 0.000 0.440 13 R N -2.414 118.085 120.500 -0.001 0.000 2.096 13 R HA -0.157 4.184 4.340 0.001 0.000 0.235 13 R C 0.109 176.413 176.300 0.006 0.000 1.127 13 R CA 1.768 57.869 56.100 0.001 0.000 0.968 13 R CB -0.116 30.184 30.300 -0.000 0.000 0.861 13 R HN -0.051 8.205 8.270 -0.003 0.012 0.440 14 E N -2.259 117.946 120.200 0.008 0.000 2.063 14 E HA 0.130 4.596 4.350 0.018 -0.106 0.265 14 E C -1.157 175.448 176.600 0.010 0.000 0.919 14 E CA -0.765 55.644 56.400 0.015 0.000 0.756 14 E CB 0.257 29.972 29.700 0.026 0.000 1.120 14 E HN -0.793 7.463 8.360 0.004 0.107 0.414 15 S N 4.710 120.415 115.700 0.009 0.000 2.601 15 S HA 0.009 4.481 4.470 0.002 0.000 0.271 15 S C 0.216 174.820 174.600 0.006 0.000 1.305 15 S CA -0.896 57.307 58.200 0.005 0.000 1.022 15 S CB 1.718 64.921 63.200 0.005 0.000 0.940 15 S HN 0.371 8.688 8.310 0.011 0.000 0.525 16 N N 3.315 122.016 118.700 0.002 0.000 2.452 16 N HA -0.154 4.587 4.740 0.002 0.000 0.266 16 N C -0.420 175.093 175.510 0.005 0.000 1.175 16 N CA 0.398 53.449 53.050 0.002 0.000 0.945 16 N CB -0.516 37.970 38.487 -0.002 0.000 1.063 16 N HN 0.265 8.645 8.380 0.000 0.000 0.472 17 S N 2.817 118.522 115.700 0.007 0.000 2.524 17 S HA 0.210 4.685 4.470 0.007 0.000 0.222 17 S C -0.230 174.375 174.600 0.007 0.000 1.040 17 S CA 0.175 58.380 58.200 0.008 0.000 0.915 17 S CB 1.710 64.917 63.200 0.011 0.000 0.831 17 S HN 0.480 8.691 8.310 0.008 0.104 0.492 18 G N 0.133 108.937 108.800 0.007 0.000 2.428 18 G HA2 -0.039 3.926 3.960 0.007 0.000 0.305 18 G HA3 -0.039 3.926 3.960 0.008 0.000 0.305 18 G C -2.748 172.159 174.900 0.011 0.000 1.260 18 G CA 0.545 45.650 45.100 0.008 0.000 0.853 18 G HN -0.564 7.731 8.290 0.007 0.000 0.480 19 S N -0.915 114.794 115.700 0.015 0.000 2.548 19 S HA 0.605 5.189 4.470 0.032 -0.095 0.286 19 S C -1.185 173.432 174.600 0.029 0.000 1.098 19 S CA -1.553 56.663 58.200 0.026 0.000 0.930 19 S CB 1.407 64.621 63.200 0.023 0.000 1.070 19 S HN -0.006 8.311 8.310 0.012 0.000 0.480 20 c N 2.512 121.144 118.600 0.054 0.000 2.898 20 c HA 0.608 5.185 4.570 0.013 0.000 0.304 20 c C -2.516 171.605 174.090 0.051 0.000 1.237 20 c CA -2.529 53.823 56.329 0.038 0.000 1.529 20 c CB 3.570 46.096 42.510 0.027 0.000 2.021 20 c HN 0.975 9.141 8.230 0.083 0.113 0.474 21 N N 0.736 119.427 118.700 -0.015 0.000 2.479 21 N HA 0.538 5.416 4.740 -0.004 -0.141 0.261 21 N C -1.049 174.367 175.510 -0.156 0.000 0.979 21 N CA -0.566 52.456 53.050 -0.046 0.000 0.930 21 N CB 0.966 39.437 38.487 -0.028 0.000 1.172 21 N HN 0.136 8.499 8.380 -0.029 0.000 0.499 22 I N 2.783 123.156 120.570 -0.328 0.000 2.498 22 I HA 0.158 4.152 4.170 -0.294 0.000 0.290 22 I C -0.453 175.425 176.117 -0.399 0.000 1.032 22 I CA -0.709 60.314 61.300 -0.462 0.000 1.073 22 I CB 2.684 40.189 38.000 -0.825 0.000 1.251 22 I HN -0.180 7.829 8.210 -0.336 0.000 0.426 23 N N 6.214 124.775 118.700 -0.232 0.000 2.725 23 N HA -0.382 4.297 4.740 -0.102 0.000 0.249 23 N C 0.173 175.633 175.510 -0.085 0.000 1.103 23 N CA 0.558 53.524 53.050 -0.140 0.000 0.707 23 N CB -1.076 37.327 38.487 -0.139 0.000 1.043 23 N HN 0.887 9.148 8.380 -0.198 0.000 0.553 24 G N -5.733 103.022 108.800 -0.075 0.000 2.377 24 G HA2 -0.447 3.496 3.960 -0.028 0.000 0.250 24 G HA3 -0.447 3.502 3.960 -0.018 0.000 0.250 24 G C -0.133 174.769 174.900 0.003 0.000 1.039 24 G CA 0.126 45.209 45.100 -0.029 0.000 0.625 24 G HN 0.394 8.607 8.290 -0.097 0.018 0.526 25 R N 0.716 121.225 120.500 0.015 0.000 2.594 25 R HA -0.024 4.385 4.340 0.115 0.000 0.272 25 R C -0.753 175.671 176.300 0.206 0.000 1.074 25 R CA -0.477 55.704 56.100 0.136 0.000 1.105 25 R CB 0.758 31.226 30.300 0.280 0.000 1.008 25 R HN -0.479 7.625 8.270 -0.037 0.145 0.472 26 I N 2.024 122.725 120.570 0.218 0.000 2.363 26 I HA -0.027 4.240 4.170 0.162 0.000 0.292 26 I C -0.521 175.797 176.117 0.334 0.000 1.075 26 I CA -1.355 60.067 61.300 0.203 0.000 1.333 26 I CB -1.682 36.377 38.000 0.099 0.000 1.415 26 I HN 0.147 8.456 8.210 0.166 0.000 0.502 27 F N 8.832 128.766 119.950 -0.026 0.000 2.425 27 F HA 0.205 4.715 4.527 -0.027 0.000 0.331 27 F C -1.245 174.532 175.800 -0.039 0.000 1.085 27 F CA -2.111 55.867 58.000 -0.037 0.000 1.028 27 F CB 2.792 41.754 39.000 -0.062 0.000 1.177 27 F HN 0.907 9.426 8.300 0.365 0.000 0.487 28 S N 1.723 117.433 115.700 0.017 0.000 2.429 28 S HA 0.250 4.734 4.470 0.024 0.000 0.302 28 S C -1.218 173.385 174.600 0.004 0.000 1.115 28 S CA -1.585 56.616 58.200 0.002 0.000 1.095 28 S CB 1.013 64.190 63.200 -0.037 0.000 0.987 28 S HN 0.353 8.459 8.310 -0.122 0.130 0.474 29 L N 9.158 130.389 121.223 0.014 0.000 2.401 29 L HA 0.256 4.742 4.340 -0.009 -0.151 0.283 29 L C -1.728 175.147 176.870 0.009 0.000 1.151 29 L CA -0.451 54.392 54.840 0.005 0.000 0.942 29 L CB -0.496 41.567 42.059 0.007 0.000 1.283 29 L HN -0.017 8.114 8.230 0.019 0.110 0.442 30 c N 6.333 124.942 118.600 0.015 0.000 2.376 30 c HA 0.756 5.541 4.570 0.015 -0.205 0.335 30 c C -1.227 172.887 174.090 0.040 0.000 1.229 30 c CA -0.831 55.512 56.329 0.023 0.000 1.867 30 c CB 0.233 42.755 42.510 0.020 0.000 2.319 30 c HN 0.303 8.541 8.230 0.013 0.000 0.515 31 c N 2.721 121.339 118.600 0.030 0.000 3.336 31 c HA 0.599 5.196 4.570 0.044 0.000 0.352 31 c C -2.449 171.655 174.090 0.023 0.000 1.567 31 c CA -1.401 54.948 56.329 0.032 0.000 1.328 31 c CB 4.013 46.539 42.510 0.028 0.000 1.922 31 c HN 1.006 9.249 8.230 0.021 0.000 0.439 32 R N 0.000 120.512 120.500 0.020 0.000 0.000 32 R HA 0.000 4.347 4.340 0.012 0.000 0.000 32 R CA 0.000 56.108 56.100 0.014 0.000 0.000 32 R CB 0.000 30.308 30.300 0.013 0.000 0.000 32 R HN 0.000 8.284 8.270 0.023 0.000 0.000