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 3hpj_1_C DATA FIRST_RESID 1 DATA SEQUENCE RMFPNAPYL 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 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.324 176.300 0.040 0.000 0.893 1 R CA 0.000 56.114 56.100 0.023 0.000 0.921 1 R CB 0.000 30.311 30.300 0.019 0.000 0.687 2 M N 3.600 123.224 119.600 0.040 0.000 2.226 2 M HA 0.242 4.722 4.480 0.000 0.000 0.324 2 M C 0.152 176.520 176.300 0.114 0.000 1.112 2 M CA -0.148 55.195 55.300 0.071 0.000 1.176 2 M CB 0.326 32.954 32.600 0.048 0.000 1.430 2 M HN 0.494 nan 8.290 nan 0.000 0.462 3 F N 3.148 123.088 119.950 -0.017 0.000 2.602 3 F HA 0.108 4.634 4.527 -0.001 0.000 0.367 3 F C -1.566 174.219 175.800 -0.024 0.000 1.126 3 F CA -1.416 56.573 58.000 -0.020 0.000 1.321 3 F CB 0.239 39.227 39.000 -0.022 0.000 1.094 3 F HN 0.413 nan 8.300 nan 0.000 0.594 4 P HA -0.074 nan 4.420 nan 0.000 0.218 4 P C -0.963 176.117 177.300 -0.368 0.000 1.149 4 P CA 1.379 64.218 63.100 -0.434 0.000 0.817 4 P CB 0.139 31.558 31.700 -0.469 0.000 0.785 5 N N -1.294 117.102 118.700 -0.507 0.000 2.240 5 N HA 0.543 5.283 4.740 0.000 0.000 0.302 5 N C -1.280 174.239 175.510 0.015 0.000 1.106 5 N CA -0.780 52.139 53.050 -0.218 0.000 0.778 5 N CB 1.728 40.083 38.487 -0.220 0.000 1.431 5 N HN -0.207 nan 8.380 nan 0.000 0.479 6 A N 1.834 124.625 122.820 -0.049 0.000 2.253 6 A HA 0.471 4.791 4.320 0.000 0.000 0.316 6 A C -2.184 175.318 177.584 -0.136 0.000 1.327 6 A CA -1.268 50.750 52.037 -0.032 0.000 0.917 6 A CB -0.213 18.750 19.000 -0.061 0.000 1.162 6 A HN 0.509 nan 8.150 nan 0.000 0.535 7 P HA 0.130 nan 4.420 nan 0.000 0.271 7 P C -0.938 176.324 177.300 -0.063 0.000 1.220 7 P CA 0.121 63.195 63.100 -0.044 0.000 0.768 7 P CB 0.117 31.848 31.700 0.052 0.000 0.848 8 Y N 1.615 121.936 120.300 0.034 0.000 2.717 8 Y HA -0.013 4.538 4.550 0.001 0.000 0.330 8 Y C 1.607 177.520 175.900 0.021 0.000 1.217 8 Y CA 0.293 58.407 58.100 0.024 0.000 1.506 8 Y CB -0.273 38.198 38.460 0.018 0.000 1.268 8 Y HN 0.236 nan 8.280 nan 0.000 0.561 9 L N 0.000 121.336 121.223 0.188 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.907 54.840 0.111 0.000 0.813 9 L CB 0.000 42.107 42.059 0.080 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502