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 9ins_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.929 174.900 0.048 0.000 0.946 1 G CA 0.000 45.154 45.100 0.091 0.000 0.502 2 I N 0.297 120.810 120.570 -0.094 0.000 2.286 2 I HA -0.129 4.041 4.170 -0.000 0.000 0.248 2 I C 2.583 178.628 176.117 -0.119 0.000 1.115 2 I CA 1.384 62.541 61.300 -0.238 0.000 1.392 2 I CB -0.066 37.501 38.000 -0.723 0.000 1.065 2 I HN 0.230 nan 8.210 nan 0.000 0.418 3 V N 1.132 120.993 119.914 -0.089 0.000 2.295 3 V HA -0.285 3.834 4.120 -0.000 0.000 0.246 3 V C 2.344 178.424 176.094 -0.023 0.000 1.049 3 V CA 2.091 64.359 62.300 -0.053 0.000 1.024 3 V CB -0.773 31.024 31.823 -0.043 0.000 0.648 3 V HN 0.438 nan 8.190 nan 0.000 0.447 4 E N -0.071 120.124 120.200 -0.008 0.000 2.077 4 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 4 E C 2.277 178.886 176.600 0.015 0.000 0.989 4 E CA 1.051 57.455 56.400 0.006 0.000 0.800 4 E CB -0.337 29.373 29.700 0.016 0.000 0.746 4 E HN 0.537 nan 8.360 nan 0.000 0.452 5 Q N -1.067 118.749 119.800 0.027 0.000 2.269 5 Q HA 0.074 4.414 4.340 -0.000 0.000 0.201 5 Q C 1.654 177.674 176.000 0.034 0.000 0.946 5 Q CA 0.767 56.597 55.803 0.044 0.000 0.877 5 Q CB 0.089 28.882 28.738 0.092 0.000 0.963 5 Q HN 0.323 nan 8.270 nan 0.000 0.472 6 c N -1.559 117.047 118.600 0.011 0.000 3.364 6 c HA 0.220 4.790 4.570 -0.000 0.000 0.340 6 c C 2.426 176.513 174.090 -0.006 0.000 1.336 6 c CA -0.534 55.798 56.329 0.005 0.000 1.778 6 c CB -0.352 42.153 42.510 -0.008 0.000 2.398 6 c HN 0.644 nan 8.230 nan 0.000 0.667 7 C N 0.145 119.437 119.300 -0.013 0.000 2.519 7 C HA 0.064 4.524 4.460 -0.000 0.000 0.297 7 C C 2.802 177.788 174.990 -0.007 0.000 1.414 7 C CA 1.367 60.377 59.018 -0.013 0.000 1.893 7 C CB -0.921 26.805 27.740 -0.023 0.000 2.134 7 C HN 0.513 nan 8.230 nan 0.000 0.580 8 T N 1.397 115.948 114.554 -0.005 0.000 2.867 8 T HA 0.030 4.379 4.350 -0.000 0.000 0.268 8 T C 0.806 175.507 174.700 0.002 0.000 1.057 8 T CA 1.447 63.546 62.100 -0.002 0.000 1.136 8 T CB -0.240 68.628 68.868 -0.001 0.000 0.874 8 T HN 0.821 nan 8.240 nan 0.000 0.466 9 S N -0.443 115.260 115.700 0.005 0.000 2.709 9 S HA 0.646 5.116 4.470 -0.000 0.000 0.302 9 S C -0.511 174.095 174.600 0.010 0.000 1.127 9 S CA -1.118 57.086 58.200 0.007 0.000 0.905 9 S CB 1.160 64.366 63.200 0.009 0.000 1.151 9 S HN 0.211 nan 8.310 nan 0.000 0.510 10 I N 1.348 121.925 120.570 0.011 0.000 2.556 10 I HA 0.154 4.324 4.170 -0.000 0.000 0.284 10 I C 0.975 177.107 176.117 0.024 0.000 1.114 10 I CA -0.531 60.777 61.300 0.014 0.000 1.418 10 I CB 0.359 38.366 38.000 0.011 0.000 1.394 10 I HN 0.704 nan 8.210 nan 0.000 0.552 11 c N 5.390 124.006 118.600 0.027 0.000 2.633 11 c HA 0.496 5.065 4.570 -0.000 0.000 0.345 11 c C 0.748 174.871 174.090 0.055 0.000 1.384 11 c CA -0.034 56.322 56.329 0.045 0.000 2.418 11 c CB 0.406 42.938 42.510 0.036 0.000 2.425 11 c HN 0.948 nan 8.230 nan 0.000 0.705 12 S N 1.147 116.898 115.700 0.085 0.000 2.570 12 S HA 0.406 4.876 4.470 -0.000 0.000 0.270 12 S C -0.062 174.612 174.600 0.123 0.000 1.149 12 S CA -0.579 57.680 58.200 0.098 0.000 0.837 12 S CB 1.159 64.423 63.200 0.106 0.000 1.124 12 S HN 0.830 nan 8.310 nan 0.000 0.465 13 L N 1.622 122.911 121.223 0.110 0.000 2.083 13 L HA 0.074 4.414 4.340 -0.000 0.000 0.209 13 L C 2.093 179.025 176.870 0.103 0.000 1.083 13 L CA 1.997 56.891 54.840 0.090 0.000 0.752 13 L CB -1.165 40.933 42.059 0.065 0.000 0.899 13 L HN 0.919 nan 8.230 nan 0.000 0.433 14 Y N -0.457 119.858 120.300 0.025 0.000 2.128 14 Y HA -0.316 4.234 4.550 0.000 0.000 0.284 14 Y C 2.482 178.399 175.900 0.028 0.000 1.154 14 Y CA 2.080 60.191 58.100 0.018 0.000 1.149 14 Y CB -0.058 38.410 38.460 0.012 0.000 0.976 14 Y HN 0.285 nan 8.280 nan 0.000 0.505 15 Q N 0.404 120.443 119.800 0.398 0.000 2.049 15 Q HA -0.135 4.204 4.340 -0.000 0.000 0.198 15 Q C 2.491 178.624 176.000 0.222 0.000 0.971 15 Q CA 1.636 57.624 55.803 0.308 0.000 0.833 15 Q CB -0.507 28.426 28.738 0.325 0.000 0.896 15 Q HN 0.585 nan 8.270 nan 0.000 0.434 16 L N 0.839 122.171 121.223 0.182 0.000 2.012 16 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 16 L C 2.255 179.205 176.870 0.134 0.000 1.073 16 L CA 1.313 56.264 54.840 0.185 0.000 0.748 16 L CB -0.417 41.700 42.059 0.096 0.000 0.891 16 L HN 0.269 nan 8.230 nan 0.000 0.431 17 E N -0.100 120.102 120.200 0.002 0.000 2.265 17 E HA -0.187 4.162 4.350 -0.000 0.000 0.196 17 E C 1.626 178.137 176.600 -0.149 0.000 0.996 17 E CA 0.588 56.945 56.400 -0.072 0.000 0.832 17 E CB -0.104 29.528 29.700 -0.114 0.000 0.756 17 E HN 0.492 nan 8.360 nan 0.000 0.491 18 N N -0.073 118.482 118.700 -0.242 0.000 2.453 18 N HA -0.118 4.622 4.740 -0.000 0.000 0.183 18 N C 0.670 175.874 175.510 -0.511 0.000 1.041 18 N CA 0.923 53.719 53.050 -0.423 0.000 0.900 18 N CB 0.026 38.178 38.487 -0.559 0.000 0.961 18 N HN 0.351 nan 8.380 nan 0.000 0.443 19 Y N -0.397 119.874 120.300 -0.049 0.000 2.458 19 Y HA 0.246 4.796 4.550 -0.000 0.000 0.256 19 Y C 0.917 176.800 175.900 -0.028 0.000 1.159 19 Y CA -0.734 57.349 58.100 -0.029 0.000 1.261 19 Y CB 0.037 38.488 38.460 -0.015 0.000 1.119 19 Y HN -0.116 nan 8.280 nan 0.000 0.524 20 C N 1.506 120.832 119.300 0.043 0.000 2.604 20 C HA 0.130 4.590 4.460 -0.000 0.000 0.396 20 C C 0.895 175.884 174.990 -0.002 0.000 1.282 20 C CA -0.887 58.144 59.018 0.022 0.000 2.292 20 C CB -0.476 27.262 27.740 -0.003 0.000 2.633 20 C HN 0.487 nan 8.230 nan 0.000 0.620 21 N N 0.000 118.703 118.700 0.005 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 21 N CB 0.000 38.489 38.487 0.003 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667