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 3o17_1_F DATA FIRST_RESID 554 DATA SEQUENCE PKRPTTLNLF 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 554 P HA 0.000 nan 4.420 nan 0.000 0.216 554 P C 0.000 177.301 177.300 0.002 0.000 1.155 554 P CA 0.000 63.101 63.100 0.001 0.000 0.800 554 P CB 0.000 31.701 31.700 0.001 0.000 0.726 555 K N 1.663 122.064 120.400 0.002 0.000 2.154 555 K HA 0.403 4.723 4.320 -0.000 0.000 0.264 555 K C 0.392 176.994 176.600 0.003 0.000 1.008 555 K CA -0.340 55.949 56.287 0.003 0.000 0.937 555 K CB 0.820 33.322 32.500 0.003 0.000 1.002 555 K HN 0.238 nan 8.250 nan 0.000 0.469 556 R N 3.379 123.881 120.500 0.003 0.000 2.537 556 R HA 0.161 4.501 4.340 -0.000 0.000 0.280 556 R C -1.836 174.467 176.300 0.005 0.000 1.058 556 R CA -1.430 54.672 56.100 0.003 0.000 1.057 556 R CB -0.243 30.060 30.300 0.004 0.000 0.973 556 R HN 0.553 nan 8.270 nan 0.000 0.438 557 P HA -0.016 nan 4.420 nan 0.000 0.271 557 P C 0.494 177.799 177.300 0.009 0.000 1.233 557 P CA 0.118 63.222 63.100 0.007 0.000 0.789 557 P CB 0.705 32.408 31.700 0.006 0.000 0.951 558 T N -4.714 109.848 114.554 0.012 0.000 2.969 558 T HA 0.167 4.517 4.350 -0.000 0.000 0.258 558 T C 0.438 175.152 174.700 0.023 0.000 0.962 558 T CA 0.253 62.362 62.100 0.016 0.000 0.903 558 T CB -0.276 68.600 68.868 0.014 0.000 1.177 558 T HN 0.547 nan 8.240 nan 0.000 0.511 559 T N 0.320 114.889 114.554 0.025 0.000 2.893 559 T HA 0.733 5.083 4.350 -0.000 0.000 0.291 559 T C -1.305 173.415 174.700 0.033 0.000 1.028 559 T CA -0.866 61.257 62.100 0.037 0.000 0.995 559 T CB 2.047 70.939 68.868 0.040 0.000 1.051 559 T HN 0.196 nan 8.240 nan 0.000 0.470 560 L N 3.789 125.038 121.223 0.044 0.000 2.514 560 L HA 0.447 4.787 4.340 -0.000 0.000 0.257 560 L C 0.081 176.958 176.870 0.013 0.000 1.101 560 L CA -0.357 54.492 54.840 0.015 0.000 0.911 560 L CB 0.747 42.801 42.059 -0.007 0.000 1.162 560 L HN 0.941 nan 8.230 nan 0.000 0.477 561 N N 3.841 122.561 118.700 0.033 0.000 2.381 561 N HA -0.036 4.704 4.740 -0.000 0.000 0.288 561 N C 0.433 175.875 175.510 -0.113 0.000 1.346 561 N CA 0.060 53.144 53.050 0.055 0.000 0.970 561 N CB 0.423 38.950 38.487 0.067 0.000 1.351 561 N HN 0.706 nan 8.380 nan 0.000 0.488 562 L N 3.405 124.371 121.223 -0.428 0.000 2.607 562 L HA 0.251 4.591 4.340 -0.000 0.000 0.228 562 L C -0.477 175.869 176.870 -0.874 0.000 1.123 562 L CA -0.062 54.349 54.840 -0.715 0.000 0.890 562 L CB -0.076 41.418 42.059 -0.941 0.000 1.103 562 L HN 0.409 nan 8.230 nan 0.000 0.468 563 F N 0.000 119.950 119.950 -0.000 0.000 2.286 563 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 563 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 563 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 563 F HN 0.000 nan 8.300 nan 0.000 0.574