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 3o2m_1_G 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 0.000 177.297 177.300 -0.006 0.000 1.155 554 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 554 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 555 K N 1.737 122.133 120.400 -0.006 0.000 2.174 555 K HA 0.383 4.703 4.320 -0.000 0.000 0.275 555 K C 0.337 176.932 176.600 -0.009 0.000 1.015 555 K CA -0.428 55.855 56.287 -0.007 0.000 0.933 555 K CB 0.772 33.268 32.500 -0.007 0.000 1.025 555 K HN 0.290 nan 8.250 nan 0.000 0.463 556 R N 3.944 124.438 120.500 -0.009 0.000 2.585 556 R HA 0.063 4.403 4.340 -0.000 0.000 0.275 556 R C -1.836 174.457 176.300 -0.013 0.000 1.018 556 R CA -1.182 54.911 56.100 -0.010 0.000 1.072 556 R CB -0.406 29.888 30.300 -0.010 0.000 0.953 556 R HN 0.506 nan 8.270 nan 0.000 0.419 557 P HA -0.022 nan 4.420 nan 0.000 0.268 557 P C 0.401 177.688 177.300 -0.021 0.000 1.208 557 P CA 0.256 63.344 63.100 -0.019 0.000 0.777 557 P CB 0.708 32.395 31.700 -0.021 0.000 0.875 558 T N -3.849 110.690 114.554 -0.025 0.000 3.058 558 T HA 0.215 4.565 4.350 -0.000 0.000 0.278 558 T C 0.171 174.849 174.700 -0.037 0.000 0.974 558 T CA 0.013 62.097 62.100 -0.026 0.000 0.893 558 T CB -0.351 68.505 68.868 -0.021 0.000 1.138 558 T HN 0.526 nan 8.240 nan 0.000 0.529 559 T N 0.300 114.827 114.554 -0.044 0.000 3.032 559 T HA 0.694 5.044 4.350 -0.000 0.000 0.312 559 T C -1.561 173.094 174.700 -0.076 0.000 1.078 559 T CA -0.824 61.237 62.100 -0.065 0.000 1.028 559 T CB 1.957 70.787 68.868 -0.064 0.000 1.091 559 T HN 0.156 nan 8.240 nan 0.000 0.457 560 L N 3.313 124.473 121.223 -0.104 0.000 2.343 560 L HA 0.533 4.873 4.340 -0.000 0.000 0.278 560 L C -0.168 176.592 176.870 -0.183 0.000 0.996 560 L CA -0.549 54.225 54.840 -0.110 0.000 0.831 560 L CB 1.510 43.517 42.059 -0.087 0.000 1.232 560 L HN 0.922 nan 8.230 nan 0.000 0.413 561 N N 5.304 123.899 118.700 -0.175 0.000 2.402 561 N HA 0.175 4.915 4.740 -0.000 0.000 0.252 561 N C -0.114 175.247 175.510 -0.249 0.000 1.118 561 N CA -0.292 52.596 53.050 -0.271 0.000 0.945 561 N CB 0.526 38.919 38.487 -0.156 0.000 1.147 561 N HN 0.739 nan 8.380 nan 0.000 0.495 562 L N 4.816 125.782 121.223 -0.428 0.000 2.851 562 L HA 0.316 4.656 4.340 -0.000 0.000 0.237 562 L C -0.420 176.577 176.870 0.212 0.000 1.257 562 L CA -0.089 54.666 54.840 -0.142 0.000 1.061 562 L CB -0.375 41.624 42.059 -0.100 0.000 1.372 562 L HN 0.513 nan 8.230 nan 0.000 0.493 563 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