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 1sje_1_C DATA FIRST_RESID 34 DATA SEQUENCE PEVIPMFSAL SEGAT 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 34 P HA 0.000 nan 4.420 nan 0.000 0.216 34 P C 0.000 177.300 177.300 -0.001 0.000 1.155 34 P CA 0.000 63.100 63.100 0.000 0.000 0.800 34 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 35 E N 1.410 121.610 120.200 -0.000 0.000 2.166 35 E HA 0.501 4.851 4.350 0.000 0.000 0.275 35 E C -0.897 175.699 176.600 -0.008 0.000 0.941 35 E CA -0.860 55.539 56.400 -0.001 0.000 0.784 35 E CB 1.445 31.148 29.700 0.005 0.000 1.115 35 E HN 0.198 nan 8.360 nan 0.000 0.399 36 V N 5.636 125.542 119.914 -0.014 0.000 2.455 36 V HA 0.135 4.255 4.120 0.000 0.000 0.273 36 V C 0.056 176.128 176.094 -0.038 0.000 1.045 36 V CA -0.190 62.094 62.300 -0.025 0.000 0.976 36 V CB 0.578 32.385 31.823 -0.027 0.000 0.993 36 V HN 0.604 nan 8.190 nan 0.000 0.475 37 I N 8.510 129.050 120.570 -0.051 0.000 2.359 37 I HA 0.478 4.648 4.170 0.000 0.000 0.294 37 I C -1.363 174.663 176.117 -0.152 0.000 0.987 37 I CA -1.677 59.574 61.300 -0.081 0.000 1.225 37 I CB 1.482 39.450 38.000 -0.054 0.000 1.366 37 I HN 0.572 nan 8.210 nan 0.000 0.466 38 P HA 0.450 nan 4.420 nan 0.000 0.285 38 P C -1.156 175.800 177.300 -0.574 0.000 1.269 38 P CA -0.695 62.179 63.100 -0.377 0.000 0.844 38 P CB 1.168 32.618 31.700 -0.416 0.000 1.094 39 M N 1.099 120.449 119.600 -0.416 0.000 2.277 39 M HA 0.329 4.809 4.480 0.000 0.000 0.350 39 M C -0.336 175.715 176.300 -0.415 0.000 1.180 39 M CA -0.351 54.751 55.300 -0.331 0.000 1.103 39 M CB 0.152 32.667 32.600 -0.141 0.000 1.577 39 M HN 0.262 nan 8.290 nan 0.000 0.459 40 F N 0.433 120.383 119.950 -0.000 0.000 2.404 40 F HA 0.316 4.843 4.527 -0.000 0.000 0.339 40 F C 0.971 176.771 175.800 -0.000 0.000 1.105 40 F CA -0.446 57.554 58.000 -0.000 0.000 1.087 40 F CB 0.896 39.896 39.000 -0.000 0.000 1.143 40 F HN 0.452 nan 8.300 nan 0.000 0.491 41 S N 1.751 117.566 115.700 0.192 0.000 2.560 41 S HA 0.460 4.930 4.470 0.000 0.000 0.284 41 S C 0.104 174.760 174.600 0.093 0.000 1.327 41 S CA -0.638 57.625 58.200 0.105 0.000 1.055 41 S CB 0.566 63.814 63.200 0.081 0.000 0.868 41 S HN 0.731 nan 8.310 nan 0.000 0.506 42 A N 3.367 126.224 122.820 0.061 0.000 2.301 42 A HA 0.588 4.908 4.320 0.000 0.000 0.312 42 A C -0.150 177.452 177.584 0.031 0.000 1.182 42 A CA -0.688 51.376 52.037 0.045 0.000 0.826 42 A CB 0.245 19.267 19.000 0.037 0.000 1.134 42 A HN 0.821 nan 8.150 nan 0.000 0.501 43 L N 2.219 123.456 121.223 0.024 0.000 2.380 43 L HA 0.200 4.540 4.340 0.000 0.000 0.273 43 L C 0.766 177.644 176.870 0.013 0.000 1.138 43 L CA -0.148 54.702 54.840 0.017 0.000 0.832 43 L CB 1.262 43.327 42.059 0.011 0.000 1.124 43 L HN 0.789 nan 8.230 nan 0.000 0.454 44 S N 1.773 117.479 115.700 0.011 0.000 2.600 44 S HA 0.064 4.534 4.470 0.000 0.000 0.265 44 S C -0.083 174.521 174.600 0.007 0.000 1.325 44 S CA -0.582 57.623 58.200 0.009 0.000 1.002 44 S CB 0.904 64.108 63.200 0.008 0.000 0.921 44 S HN 0.554 nan 8.310 nan 0.000 0.554 45 E N -0.247 119.957 120.200 0.006 0.000 2.344 45 E HA 0.395 4.745 4.350 0.000 0.000 0.270 45 E C 1.040 177.642 176.600 0.004 0.000 1.021 45 E CA 0.569 56.971 56.400 0.004 0.000 0.887 45 E CB 0.029 29.731 29.700 0.004 0.000 0.997 45 E HN 0.809 nan 8.360 nan 0.000 0.429 46 G N 3.039 111.840 108.800 0.003 0.000 2.313 46 G HA2 -0.329 3.631 3.960 0.000 0.000 0.215 46 G HA3 -0.329 3.631 3.960 0.000 0.000 0.215 46 G C 0.948 175.850 174.900 0.002 0.000 1.023 46 G CA 0.300 45.402 45.100 0.002 0.000 0.626 46 G HN 0.747 nan 8.290 nan 0.000 0.503 47 A N 0.277 123.099 122.820 0.003 0.000 2.072 47 A HA 0.513 4.833 4.320 0.000 0.000 0.216 47 A C 1.575 179.161 177.584 0.003 0.000 1.156 47 A CA 2.179 54.218 52.037 0.004 0.000 0.701 47 A CB -0.318 18.686 19.000 0.006 0.000 0.816 47 A HN 0.692 nan 8.150 nan 0.000 0.458 48 T N 0.000 114.555 114.554 0.002 0.000 0.000 48 T HA 0.000 4.350 4.350 0.000 0.000 0.000 48 T CA 0.000 62.100 62.100 0.000 0.000 0.000 48 T CB 0.000 68.868 68.868 -0.000 0.000 0.000 48 T HN 0.000 nan 8.240 nan 0.000 0.000