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 2g01_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 4.420 4.420 -0.000 0.000 0.216 554 P C 0.000 177.300 177.300 -0.000 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 0.409 120.809 120.400 -0.000 0.000 2.427 555 K HA 0.503 4.823 4.320 -0.000 0.000 0.252 555 K C -0.207 176.393 176.600 -0.000 0.000 0.931 555 K CA -0.558 55.729 56.287 -0.000 0.000 0.793 555 K CB 1.587 34.087 32.500 -0.000 0.000 1.211 555 K HN 0.417 8.667 8.250 -0.000 0.000 0.426 556 R N 3.120 123.620 120.500 -0.000 0.000 2.740 556 R HA 0.068 4.408 4.340 -0.000 0.000 0.263 556 R C -1.764 174.536 176.300 -0.000 0.000 0.997 556 R CA -0.835 55.265 56.100 -0.000 0.000 1.108 556 R CB -0.515 29.785 30.300 -0.000 0.000 0.969 556 R HN 0.500 8.770 8.270 -0.000 0.000 0.431 557 P HA 0.094 4.514 4.420 -0.000 0.000 0.275 557 P C 0.185 177.485 177.300 -0.000 0.000 1.266 557 P CA -0.134 62.966 63.100 -0.000 0.000 0.793 557 P CB 0.735 32.435 31.700 -0.000 0.000 1.074 558 T N -5.897 108.657 114.554 -0.000 0.000 3.186 558 T HA 0.189 4.539 4.350 -0.000 0.000 0.292 558 T C 0.097 174.797 174.700 -0.000 0.000 0.915 558 T CA -0.126 61.974 62.100 -0.000 0.000 0.902 558 T CB -0.607 68.261 68.868 -0.000 0.000 1.192 558 T HN 0.518 8.758 8.240 -0.000 0.000 0.563 559 T N 0.753 115.307 114.554 -0.000 0.000 2.900 559 T HA 0.791 5.141 4.350 -0.000 0.000 0.295 559 T C -1.603 173.097 174.700 -0.000 0.000 1.044 559 T CA -0.882 61.218 62.100 -0.000 0.000 0.995 559 T CB 2.415 71.283 68.868 -0.000 0.000 1.072 559 T HN 0.175 8.415 8.240 -0.000 0.000 0.473 560 L N 2.413 123.636 121.223 -0.000 0.000 2.661 560 L HA 0.468 4.808 4.340 -0.000 0.000 0.263 560 L C -1.662 175.208 176.870 -0.000 0.000 0.956 560 L CA -0.724 54.116 54.840 -0.000 0.000 0.918 560 L CB 1.456 43.515 42.059 -0.000 0.000 1.280 560 L HN 0.827 9.057 8.230 -0.000 0.000 0.416 561 N N 5.892 124.592 118.700 -0.000 0.000 2.402 561 N HA 0.469 5.209 4.740 -0.000 0.000 0.252 561 N C 0.539 176.049 175.510 -0.000 0.000 1.118 561 N CA -0.127 52.923 53.050 -0.000 0.000 0.945 561 N CB 0.948 39.435 38.487 -0.000 0.000 1.147 561 N HN 0.622 9.002 8.380 -0.000 0.000 0.495 562 L N 0.895 122.118 121.223 -0.000 0.000 2.766 562 L HA 0.531 4.871 4.340 -0.000 0.000 0.241 562 L C 0.471 177.341 176.870 -0.000 0.000 1.080 562 L CA 0.107 54.947 54.840 -0.000 0.000 0.909 562 L CB 0.093 42.152 42.059 -0.000 0.000 1.277 562 L HN 0.488 8.718 8.230 -0.000 0.000 0.510 563 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 8.300 8.300 -0.000 0.000 0.574