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 2no3_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 0.001 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 1.193 121.594 120.400 0.001 0.000 2.318 555 K HA 0.531 4.851 4.320 0.000 0.000 0.249 555 K C -0.088 176.513 176.600 0.002 0.000 0.942 555 K CA -0.719 55.568 56.287 0.001 0.000 0.808 555 K CB 1.675 34.176 32.500 0.001 0.000 1.189 555 K HN 0.348 nan 8.250 nan 0.000 0.428 556 R N 3.189 123.690 120.500 0.002 0.000 2.538 556 R HA 0.112 4.452 4.340 0.000 0.000 0.282 556 R C -1.871 174.430 176.300 0.002 0.000 1.009 556 R CA -1.184 54.917 56.100 0.002 0.000 1.063 556 R CB -0.306 29.995 30.300 0.002 0.000 0.945 556 R HN 0.464 nan 8.270 nan 0.000 0.414 557 P HA -0.001 nan 4.420 nan 0.000 0.268 557 P C 0.401 177.703 177.300 0.004 0.000 1.205 557 P CA 0.159 63.261 63.100 0.004 0.000 0.771 557 P CB 0.908 32.611 31.700 0.004 0.000 0.858 558 T N -3.009 111.547 114.554 0.003 0.000 2.975 558 T HA 0.154 4.504 4.350 0.000 0.000 0.261 558 T C 0.516 175.219 174.700 0.004 0.000 0.984 558 T CA 0.100 62.202 62.100 0.003 0.000 0.911 558 T CB -0.266 68.603 68.868 0.002 0.000 1.127 558 T HN 0.496 nan 8.240 nan 0.000 0.514 559 T N 0.437 114.994 114.554 0.004 0.000 2.908 559 T HA 0.763 5.113 4.350 0.000 0.000 0.290 559 T C -1.295 173.411 174.700 0.009 0.000 1.034 559 T CA -0.889 61.214 62.100 0.006 0.000 1.010 559 T CB 2.098 70.968 68.868 0.003 0.000 1.068 559 T HN 0.163 nan 8.240 nan 0.000 0.481 560 L N 2.953 124.184 121.223 0.013 0.000 2.611 560 L HA 0.440 4.780 4.340 0.000 0.000 0.263 560 L C -0.732 176.155 176.870 0.027 0.000 0.969 560 L CA -0.494 54.357 54.840 0.018 0.000 0.894 560 L CB 1.733 43.802 42.059 0.017 0.000 1.229 560 L HN 0.892 nan 8.230 nan 0.000 0.416 561 N N 5.465 124.186 118.700 0.034 0.000 2.438 561 N HA 0.174 4.914 4.740 0.000 0.000 0.267 561 N C -0.531 175.024 175.510 0.076 0.000 1.222 561 N CA 0.202 53.284 53.050 0.054 0.000 0.930 561 N CB 0.688 39.209 38.487 0.057 0.000 1.083 561 N HN 0.732 nan 8.380 nan 0.000 0.476 562 L N 4.739 126.020 121.223 0.097 0.000 3.141 562 L HA 0.333 4.673 4.340 0.000 0.000 0.263 562 L C -0.357 176.607 176.870 0.157 0.000 1.312 562 L CA -0.433 54.464 54.840 0.096 0.000 1.012 562 L CB -0.314 41.783 42.059 0.063 0.000 1.408 562 L HN 0.387 nan 8.230 nan 0.000 0.559 563 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