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 2wc0_1_C 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 0.000 174.894 174.900 -0.010 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 2 I N 3.358 123.921 120.570 -0.011 0.000 2.416 2 I HA 0.456 4.626 4.170 0.000 0.000 0.288 2 I C 0.961 177.072 176.117 -0.009 0.000 1.051 2 I CA -0.815 60.480 61.300 -0.008 0.000 1.375 2 I CB 1.226 39.222 38.000 -0.007 0.000 1.407 2 I HN 0.086 nan 8.210 nan 0.000 0.516 3 V N 6.444 126.355 119.914 -0.005 0.000 2.644 3 V HA 0.068 4.188 4.120 0.000 0.000 0.305 3 V C 0.496 176.588 176.094 -0.002 0.000 1.053 3 V CA -0.424 61.873 62.300 -0.003 0.000 1.186 3 V CB -0.351 31.473 31.823 0.002 0.000 0.895 3 V HN 0.797 nan 8.190 nan 0.000 0.490 4 E N 3.140 123.337 120.200 -0.005 0.000 2.312 4 E HA 0.147 4.497 4.350 0.000 0.000 0.259 4 E C 0.683 177.296 176.600 0.021 0.000 1.122 4 E CA -0.760 55.639 56.400 -0.002 0.000 0.922 4 E CB 0.951 30.635 29.700 -0.026 0.000 1.109 4 E HN 0.601 nan 8.360 nan 0.000 0.442 5 Q N 0.917 120.742 119.800 0.041 0.000 2.112 5 Q HA -0.146 4.194 4.340 0.000 0.000 0.206 5 Q C 1.712 177.750 176.000 0.063 0.000 0.987 5 Q CA 2.207 58.045 55.803 0.058 0.000 0.858 5 Q CB -0.602 28.187 28.738 0.086 0.000 0.905 5 Q HN 0.690 nan 8.270 nan 0.000 0.420 6 c N -0.960 117.688 118.600 0.081 0.000 2.472 6 c HA 0.067 4.637 4.570 0.000 0.000 0.278 6 c C 2.773 176.891 174.090 0.047 0.000 1.447 6 c CA 0.237 56.614 56.329 0.079 0.000 1.773 6 c CB -1.574 41.010 42.510 0.124 0.000 1.793 6 c HN 0.766 nan 8.230 nan 0.000 0.544 7 C N -0.265 119.054 119.300 0.032 0.000 2.541 7 C HA -0.017 4.443 4.460 0.000 0.000 0.284 7 C C 3.048 178.049 174.990 0.018 0.000 1.341 7 C CA 1.720 60.749 59.018 0.019 0.000 1.732 7 C CB -1.253 26.492 27.740 0.009 0.000 2.126 7 C HN 0.596 nan 8.230 nan 0.000 0.505 8 T N 0.945 115.511 114.554 0.019 0.000 2.701 8 T HA -0.022 4.328 4.350 0.000 0.000 0.263 8 T C 0.850 175.561 174.700 0.019 0.000 1.040 8 T CA 1.999 64.109 62.100 0.017 0.000 1.147 8 T CB -0.403 68.474 68.868 0.015 0.000 0.865 8 T HN 0.758 nan 8.240 nan 0.000 0.426 9 S N 1.115 116.830 115.700 0.025 0.000 2.747 9 S HA 0.646 5.116 4.470 0.000 0.000 0.300 9 S C -0.007 174.610 174.600 0.029 0.000 1.121 9 S CA -1.131 57.084 58.200 0.025 0.000 0.995 9 S CB 0.989 64.204 63.200 0.025 0.000 1.113 9 S HN 0.474 nan 8.310 nan 0.000 0.547 10 I N -0.265 120.321 120.570 0.026 0.000 2.291 10 I HA 0.393 4.563 4.170 0.000 0.000 0.290 10 I C -0.432 175.704 176.117 0.032 0.000 1.050 10 I CA -0.747 60.569 61.300 0.028 0.000 1.245 10 I CB -0.360 37.653 38.000 0.021 0.000 1.405 10 I HN 0.411 nan 8.210 nan 0.000 0.478 11 c N 4.626 123.251 118.600 0.041 0.000 2.604 11 c HA 0.312 4.882 4.570 0.000 0.000 0.396 11 c C 1.559 175.673 174.090 0.039 0.000 1.282 11 c CA -0.163 56.194 56.329 0.046 0.000 2.292 11 c CB 1.032 43.581 42.510 0.066 0.000 2.633 11 c HN 0.968 nan 8.230 nan 0.000 0.620 12 S N 2.635 118.360 115.700 0.042 0.000 2.596 12 S HA 0.099 4.569 4.470 0.000 0.000 0.260 12 S C 1.097 175.723 174.600 0.044 0.000 1.336 12 S CA -0.475 57.753 58.200 0.047 0.000 0.993 12 S CB 0.288 63.528 63.200 0.067 0.000 0.923 12 S HN 0.737 nan 8.310 nan 0.000 0.567 13 L N 0.245 121.494 121.223 0.044 0.000 2.131 13 L HA -0.082 4.258 4.340 0.000 0.000 0.210 13 L C 2.066 178.939 176.870 0.004 0.000 1.092 13 L CA 1.910 56.762 54.840 0.021 0.000 0.759 13 L CB -1.026 41.043 42.059 0.017 0.000 0.903 13 L HN 0.945 nan 8.230 nan 0.000 0.435 14 Y N 1.183 121.453 120.300 -0.051 0.000 2.128 14 Y HA -0.341 4.209 4.550 0.000 0.000 0.284 14 Y C 2.820 178.645 175.900 -0.126 0.000 1.154 14 Y CA 2.183 60.238 58.100 -0.074 0.000 1.149 14 Y CB -0.193 38.232 38.460 -0.059 0.000 0.976 14 Y HN 0.294 nan 8.280 nan 0.000 0.505 15 Q N -0.222 119.634 119.800 0.092 0.000 2.173 15 Q HA -0.262 4.078 4.340 0.000 0.000 0.208 15 Q C 2.266 178.054 176.000 -0.354 0.000 0.989 15 Q CA 2.100 57.852 55.803 -0.085 0.000 0.872 15 Q CB -0.326 28.415 28.738 0.004 0.000 0.909 15 Q HN 0.537 nan 8.270 nan 0.000 0.420 16 L N -0.052 121.038 121.223 -0.221 0.000 2.007 16 L HA -0.167 4.173 4.340 0.000 0.000 0.205 16 L C 2.204 178.910 176.870 -0.274 0.000 1.073 16 L CA 1.112 55.838 54.840 -0.190 0.000 0.744 16 L CB -0.247 41.802 42.059 -0.017 0.000 0.898 16 L HN 0.212 nan 8.230 nan 0.000 0.435 17 E N 0.064 120.111 120.200 -0.254 0.000 2.147 17 E HA -0.331 4.019 4.350 0.000 0.000 0.199 17 E C 1.748 178.137 176.600 -0.353 0.000 1.005 17 E CA 1.625 57.859 56.400 -0.277 0.000 0.810 17 E CB -0.173 29.333 29.700 -0.324 0.000 0.736 17 E HN 0.351 nan 8.360 nan 0.000 0.460 18 N N 0.245 118.644 118.700 -0.502 0.000 2.182 18 N HA -0.237 4.503 4.740 0.000 0.000 0.192 18 N C 0.826 176.130 175.510 -0.343 0.000 1.007 18 N CA 1.609 54.383 53.050 -0.460 0.000 0.873 18 N CB -0.179 38.018 38.487 -0.483 0.000 0.998 18 N HN 0.379 nan 8.380 nan 0.000 0.436 19 Y N -2.589 117.681 120.300 -0.051 0.000 2.583 19 Y HA 0.424 4.974 4.550 -0.000 0.000 0.294 19 Y C 1.494 177.373 175.900 -0.034 0.000 1.170 19 Y CA -1.038 57.043 58.100 -0.032 0.000 1.265 19 Y CB -0.714 37.735 38.460 -0.018 0.000 1.119 19 Y HN 0.042 nan 8.280 nan 0.000 0.522 20 C N 0.449 119.776 119.300 0.044 0.000 3.370 20 C HA 0.682 5.142 4.460 0.000 0.000 0.266 20 C C 1.187 176.181 174.990 0.007 0.000 1.700 20 C CA 0.961 59.994 59.018 0.025 0.000 1.602 20 C CB -0.397 27.337 27.740 -0.010 0.000 1.778 20 C HN 0.747 nan 8.230 nan 0.000 0.728 21 N N 0.000 118.690 118.700 -0.017 0.000 1.763 21 N HA 0.000 4.740 4.740 0.000 0.000 0.220 21 N CA 0.000 nan 53.050 nan 0.000 0.885 21 N CB 0.000 nan 38.487 nan 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667