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 2c7u_1_F DATA FIRST_RESID 1 DATA SEQUENCE SLFNTIAVL 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.628 174.600 0.047 0.000 1.055 1 S CA 0.000 58.218 58.200 0.030 0.000 1.107 1 S CB 0.000 63.216 63.200 0.027 0.000 0.593 2 L N 4.402 125.653 121.223 0.047 0.000 2.436 2 L HA 0.508 4.848 4.340 -0.000 0.000 0.265 2 L C 0.653 177.594 176.870 0.117 0.000 1.168 2 L CA -0.603 54.283 54.840 0.076 0.000 0.815 2 L CB 0.437 42.524 42.059 0.046 0.000 1.109 2 L HN 0.765 nan 8.230 nan 0.000 0.462 3 F N 1.324 121.274 119.950 -0.000 0.000 2.545 3 F HA -0.014 4.513 4.527 -0.000 0.000 0.348 3 F C 1.023 176.823 175.800 -0.000 0.000 1.163 3 F CA 0.190 58.190 58.000 -0.000 0.000 1.331 3 F CB 0.589 39.589 39.000 -0.000 0.000 1.138 3 F HN 0.555 nan 8.300 nan 0.000 0.602 4 N N 0.585 118.813 118.700 -0.787 0.000 2.349 4 N HA -0.010 4.730 4.740 -0.000 0.000 0.216 4 N C 0.054 175.110 175.510 -0.758 0.000 1.025 4 N CA 0.762 53.450 53.050 -0.604 0.000 1.074 4 N CB -0.006 38.290 38.487 -0.318 0.000 1.323 4 N HN 0.666 nan 8.380 nan 0.000 0.560 5 T N 0.276 114.396 114.554 -0.723 0.000 4.578 5 T HA 0.140 4.490 4.350 -0.000 0.000 0.236 5 T C 0.439 174.936 174.700 -0.338 0.000 1.038 5 T CA -0.162 61.704 62.100 -0.390 0.000 1.067 5 T CB -1.374 67.380 68.868 -0.190 0.000 1.390 5 T HN 0.286 nan 8.240 nan 0.000 1.076 6 I N 3.205 123.587 120.570 -0.314 0.000 2.691 6 I HA 0.324 4.494 4.170 -0.000 0.000 0.288 6 I C 0.934 177.081 176.117 0.051 0.000 1.143 6 I CA -0.286 60.998 61.300 -0.026 0.000 1.364 6 I CB -0.639 37.376 38.000 0.023 0.000 1.435 6 I HN 0.695 nan 8.210 nan 0.000 0.551 7 A N 6.760 129.654 122.820 0.124 0.000 2.561 7 A HA 0.310 4.630 4.320 -0.000 0.000 0.234 7 A C 0.149 177.771 177.584 0.063 0.000 1.055 7 A CA -0.249 51.838 52.037 0.083 0.000 0.756 7 A CB 0.047 19.107 19.000 0.100 0.000 0.986 7 A HN 0.612 nan 8.150 nan 0.000 0.505 8 V N 2.715 122.652 119.914 0.038 0.000 3.036 8 V HA 0.525 4.645 4.120 -0.000 0.000 0.308 8 V C 0.585 176.695 176.094 0.027 0.000 1.070 8 V CA -0.525 61.792 62.300 0.029 0.000 1.056 8 V CB 1.069 32.903 31.823 0.017 0.000 1.084 8 V HN 0.913 nan 8.190 nan 0.000 0.471 9 L N 0.000 121.236 121.223 0.022 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.851 54.840 0.019 0.000 0.813 9 L CB 0.000 42.070 42.059 0.018 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502