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_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 0.000 177.300 177.300 0.001 0.000 1.155 554 P CA 0.000 63.100 63.100 0.000 0.000 0.800 554 P CB 0.000 31.700 31.700 0.000 0.000 0.726 555 K N 2.001 122.402 120.400 0.001 0.000 2.143 555 K HA 0.402 4.722 4.320 -0.000 0.000 0.272 555 K C 0.381 176.982 176.600 0.002 0.000 1.001 555 K CA -0.511 55.777 56.287 0.002 0.000 0.915 555 K CB 0.943 33.444 32.500 0.002 0.000 1.047 555 K HN 0.288 nan 8.250 nan 0.000 0.458 556 R N 3.974 124.475 120.500 0.002 0.000 2.538 556 R HA 0.069 4.409 4.340 -0.000 0.000 0.282 556 R C -1.859 174.443 176.300 0.003 0.000 1.009 556 R CA -1.175 54.926 56.100 0.002 0.000 1.063 556 R CB -0.358 29.944 30.300 0.002 0.000 0.945 556 R HN 0.491 nan 8.270 nan 0.000 0.414 557 P HA 0.032 nan 4.420 nan 0.000 0.271 557 P C 0.306 177.609 177.300 0.006 0.000 1.218 557 P CA -0.049 63.053 63.100 0.003 0.000 0.780 557 P CB 0.875 32.576 31.700 0.001 0.000 0.901 558 T N -3.051 111.508 114.554 0.009 0.000 3.145 558 T HA 0.286 4.636 4.350 -0.000 0.000 0.281 558 T C 0.078 174.789 174.700 0.019 0.000 1.003 558 T CA -0.114 61.994 62.100 0.013 0.000 0.901 558 T CB -0.628 68.248 68.868 0.013 0.000 1.112 558 T HN 0.529 nan 8.240 nan 0.000 0.535 559 T N -0.055 114.511 114.554 0.019 0.000 2.923 559 T HA 0.703 5.053 4.350 -0.000 0.000 0.311 559 T C -1.726 172.985 174.700 0.018 0.000 1.183 559 T CA -0.884 61.233 62.100 0.029 0.000 1.020 559 T CB 2.064 70.954 68.868 0.036 0.000 1.165 559 T HN 0.207 nan 8.240 nan 0.000 0.482 560 L N 2.336 123.571 121.223 0.019 0.000 2.541 560 L HA 0.519 4.859 4.340 -0.000 0.000 0.266 560 L C -0.575 176.264 176.870 -0.052 0.000 0.966 560 L CA -0.440 54.386 54.840 -0.023 0.000 0.871 560 L CB 1.594 43.626 42.059 -0.045 0.000 1.232 560 L HN 0.947 nan 8.230 nan 0.000 0.408 561 N N 4.878 123.549 118.700 -0.049 0.000 2.466 561 N HA 0.161 4.901 4.740 -0.000 0.000 0.263 561 N C 0.306 175.615 175.510 -0.334 0.000 1.178 561 N CA -0.150 52.861 53.050 -0.066 0.000 0.983 561 N CB 0.406 38.909 38.487 0.026 0.000 1.331 561 N HN 0.746 nan 8.380 nan 0.000 0.500 562 L N 3.489 124.159 121.223 -0.921 0.000 2.653 562 L HA 0.238 4.578 4.340 -0.000 0.000 0.232 562 L C -0.612 175.580 176.870 -1.131 0.000 1.169 562 L CA 0.006 54.223 54.840 -1.039 0.000 0.951 562 L CB -0.383 41.024 42.059 -1.088 0.000 1.181 562 L HN 0.446 nan 8.230 nan 0.000 0.460 563 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