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 2co2_1_B DATA FIRST_RESID 4 DATA SEQUENCE LPNSEQQKSV DIVFSS 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.871 176.870 0.001 0.000 1.165 4 L CA 0.000 54.840 54.840 0.001 0.000 0.813 4 L CB 0.000 42.059 42.059 0.001 0.000 0.961 5 P HA -0.083 nan 4.420 nan 0.000 0.222 5 P C 0.556 177.857 177.300 0.001 0.000 1.147 5 P CA 1.137 64.238 63.100 0.001 0.000 0.790 5 P CB 0.292 31.993 31.700 0.001 0.000 0.780 6 N N -0.120 118.580 118.700 0.001 0.000 2.461 6 N HA -0.027 4.713 4.740 0.000 0.000 0.188 6 N C 1.325 176.836 175.510 0.001 0.000 1.134 6 N CA 0.843 53.894 53.050 0.001 0.000 0.878 6 N CB -0.101 38.387 38.487 0.001 0.000 0.972 6 N HN 0.315 nan 8.380 nan 0.000 0.456 7 S N -0.988 114.713 115.700 0.001 0.000 2.539 7 S HA 0.098 4.568 4.470 0.000 0.000 0.221 7 S C 0.548 175.149 174.600 0.001 0.000 0.987 7 S CA -0.503 57.698 58.200 0.001 0.000 0.929 7 S CB 0.601 63.801 63.200 0.001 0.000 0.832 7 S HN 0.171 nan 8.310 nan 0.000 0.492 8 E N 1.875 122.076 120.200 0.001 0.000 2.436 8 E HA 0.120 4.471 4.350 0.000 0.000 0.262 8 E C -0.395 176.206 176.600 0.001 0.000 1.063 8 E CA 0.314 56.715 56.400 0.001 0.000 0.944 8 E CB 0.315 30.016 29.700 0.001 0.000 0.950 8 E HN 0.649 nan 8.360 nan 0.000 0.444 9 Q N 2.436 122.237 119.800 0.002 0.000 2.479 9 Q HA 0.234 4.574 4.340 0.000 0.000 0.276 9 Q C -1.424 174.578 176.000 0.002 0.000 0.989 9 Q CA -0.840 54.964 55.803 0.002 0.000 0.864 9 Q CB 1.114 29.853 28.738 0.001 0.000 1.444 9 Q HN 0.462 nan 8.270 nan 0.000 0.388 10 Q N 1.346 121.148 119.800 0.002 0.000 2.271 10 Q HA 0.519 4.859 4.340 0.000 0.000 0.258 10 Q C -1.595 174.406 176.000 0.003 0.000 0.936 10 Q CA -0.435 55.370 55.803 0.003 0.000 0.909 10 Q CB 1.542 30.282 28.738 0.003 0.000 1.253 10 Q HN 0.485 nan 8.270 nan 0.000 0.440 11 K N 1.162 121.564 120.400 0.003 0.000 2.422 11 K HA 0.575 4.895 4.320 0.000 0.000 0.251 11 K C -1.679 174.924 176.600 0.004 0.000 0.933 11 K CA -0.397 55.891 56.287 0.003 0.000 0.798 11 K CB 2.272 34.773 32.500 0.002 0.000 1.238 11 K HN 0.483 nan 8.250 nan 0.000 0.428 12 S N 1.741 117.443 115.700 0.004 0.000 2.547 12 S HA 0.721 5.191 4.470 0.000 0.000 0.281 12 S C -1.665 172.938 174.600 0.005 0.000 1.118 12 S CA -0.618 57.585 58.200 0.006 0.000 0.947 12 S CB 1.284 64.487 63.200 0.006 0.000 1.053 12 S HN 0.459 nan 8.310 nan 0.000 0.482 13 V N 0.485 120.403 119.914 0.006 0.000 3.114 13 V HA 0.710 4.831 4.120 0.000 0.000 0.308 13 V C -1.540 174.559 176.094 0.008 0.000 1.168 13 V CA -1.120 61.182 62.300 0.004 0.000 1.015 13 V CB 2.080 33.902 31.823 -0.002 0.000 1.050 13 V HN 0.624 nan 8.190 nan 0.000 0.433 14 D N 3.107 123.510 120.400 0.005 0.000 2.249 14 D HA 0.550 5.191 4.640 0.000 0.000 0.246 14 D C -0.307 175.994 176.300 0.002 0.000 1.114 14 D CA -0.017 53.990 54.000 0.011 0.000 0.854 14 D CB 1.494 42.299 40.800 0.010 0.000 1.132 14 D HN 0.482 nan 8.370 nan 0.000 0.461 15 I N 2.418 122.998 120.570 0.016 0.000 2.359 15 I HA 0.252 4.422 4.170 0.000 0.000 0.294 15 I C 0.031 176.150 176.117 0.003 0.000 0.987 15 I CA -0.814 60.478 61.300 -0.015 0.000 1.225 15 I CB 1.373 39.385 38.000 0.020 0.000 1.366 15 I HN -0.005 nan 8.210 nan 0.000 0.466 16 V N 6.864 126.720 119.914 -0.098 0.000 2.409 16 V HA 0.396 4.516 4.120 0.000 0.000 0.291 16 V C -0.536 175.447 176.094 -0.186 0.000 1.020 16 V CA -0.584 61.685 62.300 -0.051 0.000 0.848 16 V CB 1.309 33.108 31.823 -0.040 0.000 0.990 16 V HN 0.352 nan 8.190 nan 0.000 0.430 17 F N 2.289 122.239 119.950 -0.000 0.000 2.385 17 F HA 0.535 5.062 4.527 -0.000 0.000 0.360 17 F C 0.895 176.695 175.800 -0.000 0.000 1.122 17 F CA 0.066 58.066 58.000 -0.000 0.000 1.090 17 F CB 1.759 40.759 39.000 -0.000 0.000 1.150 17 F HN 0.413 nan 8.300 nan 0.000 0.472 18 S N 1.561 117.336 115.700 0.124 0.000 2.617 18 S HA 0.494 4.964 4.470 0.000 0.000 0.283 18 S C 0.004 174.654 174.600 0.082 0.000 1.189 18 S CA -0.827 57.419 58.200 0.077 0.000 1.036 18 S CB 1.382 64.599 63.200 0.028 0.000 1.014 18 S HN 0.570 nan 8.310 nan 0.000 0.522 19 S N 0.000 115.734 115.700 0.057 0.000 2.498 19 S HA 0.000 4.470 4.470 0.000 0.000 0.327 19 S CA 0.000 58.227 58.200 0.045 0.000 1.107 19 S CB 0.000 63.219 63.200 0.032 0.000 0.593 19 S HN 0.000 nan 8.310 nan 0.000 0.517