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 1ed3_1_F DATA FIRST_RESID 1 DATA SEQUENCE ILFPSSERLI SNR 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.145 176.117 0.047 0.000 1.063 1 I CA 0.000 61.317 61.300 0.029 0.000 1.566 1 I CB 0.000 38.012 38.000 0.019 0.000 1.214 2 L N 1.921 123.170 121.223 0.042 0.000 2.452 2 L HA 0.301 4.641 4.340 0.000 0.000 0.267 2 L C -0.389 176.538 176.870 0.096 0.000 1.188 2 L CA -0.215 54.665 54.840 0.067 0.000 0.821 2 L CB 0.460 42.543 42.059 0.039 0.000 1.102 2 L HN 0.477 nan 8.230 nan 0.000 0.470 3 F N 4.110 124.060 119.950 -0.000 0.000 2.471 3 F HA 0.352 4.879 4.527 -0.000 0.000 0.365 3 F C -1.863 173.937 175.800 -0.000 0.000 1.095 3 F CA -2.165 55.835 58.000 -0.000 0.000 1.174 3 F CB 0.077 39.077 39.000 -0.000 0.000 1.105 3 F HN 0.228 nan 8.300 nan 0.000 0.535 4 P HA 0.158 nan 4.420 nan 0.000 0.271 4 P C -1.089 175.742 177.300 -0.782 0.000 1.216 4 P CA -0.310 62.480 63.100 -0.516 0.000 0.776 4 P CB 0.743 32.220 31.700 -0.371 0.000 0.881 5 S N 1.350 116.831 115.700 -0.365 0.000 2.545 5 S HA 0.302 4.772 4.470 0.000 0.000 0.275 5 S C 0.448 174.938 174.600 -0.184 0.000 1.299 5 S CA -0.649 57.418 58.200 -0.222 0.000 1.048 5 S CB 0.338 63.499 63.200 -0.066 0.000 0.938 5 S HN 0.338 nan 8.310 nan 0.000 0.496 6 S N 1.897 117.536 115.700 -0.102 0.000 2.611 6 S HA 0.104 4.574 4.470 0.000 0.000 0.252 6 S C 0.760 175.336 174.600 -0.040 0.000 1.369 6 S CA -0.413 57.754 58.200 -0.055 0.000 0.975 6 S CB -0.071 63.139 63.200 0.017 0.000 0.937 6 S HN 0.915 nan 8.310 nan 0.000 0.584 7 E N -0.018 120.166 120.200 -0.026 0.000 2.267 7 E HA 0.419 4.769 4.350 0.000 0.000 0.258 7 E C -0.962 175.633 176.600 -0.008 0.000 1.074 7 E CA -1.003 55.385 56.400 -0.020 0.000 0.915 7 E CB 0.309 29.997 29.700 -0.021 0.000 1.186 7 E HN 0.454 nan 8.360 nan 0.000 0.439 8 R N 0.444 120.939 120.500 -0.008 0.000 2.955 8 R HA -0.216 4.124 4.340 0.000 0.000 0.239 8 R C -0.462 175.839 176.300 0.001 0.000 0.848 8 R CA 0.535 56.633 56.100 -0.003 0.000 0.586 8 R CB -1.775 28.523 30.300 -0.003 0.000 1.098 8 R HN 0.596 nan 8.270 nan 0.000 0.499 9 L N -1.979 119.245 121.223 0.002 0.000 4.232 9 L HA -0.280 4.060 4.340 0.000 0.000 0.415 9 L C 1.405 178.283 176.870 0.012 0.000 1.168 9 L CA 1.356 56.200 54.840 0.007 0.000 0.966 9 L CB -1.402 40.661 42.059 0.006 0.000 2.052 9 L HN 0.569 nan 8.230 nan 0.000 0.887 10 I N -2.010 118.568 120.570 0.014 0.000 2.439 10 I HA -0.188 3.982 4.170 0.000 0.000 0.251 10 I C 2.039 178.177 176.117 0.036 0.000 1.139 10 I CA 1.415 62.729 61.300 0.023 0.000 1.438 10 I CB -0.047 37.968 38.000 0.025 0.000 1.085 10 I HN 0.317 nan 8.210 nan 0.000 0.427 11 S N 0.229 115.951 115.700 0.038 0.000 2.461 11 S HA 0.020 4.490 4.470 0.000 0.000 0.228 11 S C 0.610 175.236 174.600 0.043 0.000 1.005 11 S CA 0.138 58.372 58.200 0.056 0.000 0.942 11 S CB -0.361 62.875 63.200 0.061 0.000 0.776 11 S HN 0.406 nan 8.310 nan 0.000 0.514 12 N N 1.986 120.703 118.700 0.028 0.000 2.441 12 N HA 0.153 4.893 4.740 0.000 0.000 0.251 12 N C 0.339 175.862 175.510 0.022 0.000 1.242 12 N CA 0.357 53.420 53.050 0.022 0.000 0.898 12 N CB 0.438 38.934 38.487 0.016 0.000 1.100 12 N HN 0.229 nan 8.380 nan 0.000 0.443 13 R N 0.000 120.511 120.500 0.018 0.000 0.000 13 R HA 0.000 4.340 4.340 0.000 0.000 0.000 13 R CA 0.000 56.109 56.100 0.015 0.000 0.000 13 R CB 0.000 30.308 30.300 0.013 0.000 0.000 13 R HN 0.000 nan 8.270 nan 0.000 0.000