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 3ir0_1_G 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 0.000 174.889 174.900 -0.018 0.000 0.946 1 G CA 0.000 45.117 45.100 0.028 0.000 0.502 2 I N 0.244 120.723 120.570 -0.152 0.000 2.142 2 I HA -0.116 4.053 4.170 -0.000 0.000 0.240 2 I C 2.472 178.483 176.117 -0.176 0.000 1.078 2 I CA 1.697 62.788 61.300 -0.348 0.000 1.343 2 I CB -0.197 37.393 38.000 -0.683 0.000 1.046 2 I HN 0.237 nan 8.210 nan 0.000 0.405 3 V N 1.338 121.176 119.914 -0.126 0.000 2.546 3 V HA -0.288 3.832 4.120 -0.000 0.000 0.254 3 V C 2.310 178.380 176.094 -0.039 0.000 1.076 3 V CA 2.189 64.446 62.300 -0.071 0.000 1.087 3 V CB -1.024 30.765 31.823 -0.056 0.000 0.674 3 V HN 0.497 nan 8.190 nan 0.000 0.470 4 E N -0.614 119.570 120.200 -0.026 0.000 2.140 4 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 4 E C 2.222 178.825 176.600 0.005 0.000 0.973 4 E CA 0.567 56.964 56.400 -0.006 0.000 0.829 4 E CB -0.225 29.478 29.700 0.005 0.000 0.781 4 E HN 0.591 nan 8.360 nan 0.000 0.466 5 Q N -0.917 118.890 119.800 0.013 0.000 2.172 5 Q HA -0.060 4.280 4.340 -0.000 0.000 0.200 5 Q C 1.242 177.255 176.000 0.022 0.000 0.964 5 Q CA 1.305 57.130 55.803 0.037 0.000 0.855 5 Q CB 0.161 28.953 28.738 0.090 0.000 0.918 5 Q HN 0.323 nan 8.270 nan 0.000 0.444 6 c N -2.388 116.206 118.600 -0.011 0.000 2.800 6 c HA 0.166 4.736 4.570 -0.000 0.000 0.379 6 c C 2.488 176.567 174.090 -0.018 0.000 1.304 6 c CA -0.445 55.875 56.329 -0.014 0.000 1.960 6 c CB -0.380 42.106 42.510 -0.039 0.000 2.599 6 c HN 0.710 nan 8.230 nan 0.000 0.578 7 C N -0.353 118.931 119.300 -0.027 0.000 2.520 7 C HA 0.059 4.519 4.460 -0.000 0.000 0.291 7 C C 2.844 177.827 174.990 -0.012 0.000 1.364 7 C CA 1.603 60.609 59.018 -0.021 0.000 1.781 7 C CB -1.095 26.628 27.740 -0.030 0.000 2.171 7 C HN 0.546 nan 8.230 nan 0.000 0.516 8 T N -0.060 114.487 114.554 -0.011 0.000 2.851 8 T HA 0.045 4.395 4.350 -0.000 0.000 0.262 8 T C 1.056 175.756 174.700 -0.000 0.000 1.043 8 T CA 1.725 63.822 62.100 -0.006 0.000 1.140 8 T CB -0.256 68.609 68.868 -0.005 0.000 0.872 8 T HN 0.596 nan 8.240 nan 0.000 0.446 9 S N -0.779 114.922 115.700 0.003 0.000 2.713 9 S HA 0.726 5.196 4.470 -0.000 0.000 0.296 9 S C -0.547 174.059 174.600 0.010 0.000 1.114 9 S CA -0.937 57.268 58.200 0.008 0.000 0.997 9 S CB 0.568 63.776 63.200 0.014 0.000 1.249 9 S HN 0.404 nan 8.310 nan 0.000 0.534 10 I N 0.026 120.606 120.570 0.016 0.000 2.693 10 I HA 0.824 4.994 4.170 -0.000 0.000 0.303 10 I C -0.315 175.820 176.117 0.031 0.000 1.025 10 I CA -0.976 60.335 61.300 0.019 0.000 1.086 10 I CB 1.462 39.472 38.000 0.017 0.000 1.268 10 I HN 0.810 nan 8.210 nan 0.000 0.440 11 c N 1.519 120.141 118.600 0.037 0.000 3.213 11 c HA 0.894 5.464 4.570 -0.000 0.000 0.319 11 c C 0.134 174.263 174.090 0.065 0.000 1.386 11 c CA -0.431 55.933 56.329 0.057 0.000 1.494 11 c CB 1.272 43.828 42.510 0.075 0.000 1.905 11 c HN 1.006 nan 8.230 nan 0.000 0.456 12 S N 1.028 116.782 115.700 0.091 0.000 2.617 12 S HA 0.489 4.959 4.470 -0.000 0.000 0.283 12 S C 0.951 175.614 174.600 0.105 0.000 1.189 12 S CA -0.698 57.569 58.200 0.112 0.000 1.036 12 S CB 0.965 64.259 63.200 0.157 0.000 1.014 12 S HN 0.786 nan 8.310 nan 0.000 0.522 13 L N 0.423 121.693 121.223 0.079 0.000 2.064 13 L HA -0.184 4.155 4.340 -0.000 0.000 0.216 13 L C 2.118 178.951 176.870 -0.061 0.000 1.077 13 L CA 2.169 57.000 54.840 -0.015 0.000 0.766 13 L CB -1.571 40.439 42.059 -0.081 0.000 0.890 13 L HN 0.813 nan 8.230 nan 0.000 0.435 14 Y N -0.200 120.116 120.300 0.026 0.000 2.274 14 Y HA -0.260 4.290 4.550 -0.000 0.000 0.290 14 Y C 2.837 178.754 175.900 0.028 0.000 1.145 14 Y CA 1.323 59.435 58.100 0.021 0.000 1.203 14 Y CB -0.321 38.145 38.460 0.010 0.000 0.984 14 Y HN 0.292 nan 8.280 nan 0.000 0.533 15 Q N -0.025 119.884 119.800 0.181 0.000 2.084 15 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 15 Q C 2.132 178.252 176.000 0.200 0.000 0.978 15 Q CA 1.421 57.318 55.803 0.156 0.000 0.844 15 Q CB -0.306 28.531 28.738 0.165 0.000 0.898 15 Q HN 0.489 nan 8.270 nan 0.000 0.426 16 L N 0.390 121.721 121.223 0.180 0.000 2.261 16 L HA -0.221 4.118 4.340 -0.000 0.000 0.216 16 L C 2.130 179.107 176.870 0.178 0.000 1.114 16 L CA 0.976 55.945 54.840 0.216 0.000 0.777 16 L CB -0.244 41.871 42.059 0.094 0.000 0.910 16 L HN 0.284 nan 8.230 nan 0.000 0.440 17 E N 0.386 120.630 120.200 0.074 0.000 2.208 17 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 17 E C 1.780 178.368 176.600 -0.020 0.000 0.988 17 E CA 0.701 57.114 56.400 0.021 0.000 0.828 17 E CB 0.047 29.737 29.700 -0.016 0.000 0.763 17 E HN 0.511 nan 8.360 nan 0.000 0.478 18 N N -0.775 117.870 118.700 -0.093 0.000 2.182 18 N HA -0.229 4.510 4.740 -0.000 0.000 0.192 18 N C 0.591 175.814 175.510 -0.478 0.000 1.007 18 N CA 1.298 54.131 53.050 -0.362 0.000 0.873 18 N CB -0.118 37.975 38.487 -0.657 0.000 0.998 18 N HN 0.297 nan 8.380 nan 0.000 0.436 19 Y N -0.234 120.070 120.300 0.007 0.000 2.485 19 Y HA 0.285 4.835 4.550 -0.000 0.000 0.260 19 Y C 0.616 176.515 175.900 -0.001 0.000 1.173 19 Y CA -0.847 57.255 58.100 0.003 0.000 1.252 19 Y CB -0.052 38.409 38.460 0.002 0.000 1.123 19 Y HN 0.007 nan 8.280 nan 0.000 0.524 20 C N 1.357 120.701 119.300 0.074 0.000 2.520 20 C HA 0.224 4.684 4.460 -0.000 0.000 0.376 20 C C 0.896 175.902 174.990 0.025 0.000 1.268 20 C CA -0.910 58.136 59.018 0.046 0.000 2.414 20 C CB 0.063 27.816 27.740 0.022 0.000 2.521 20 C HN 0.376 nan 8.230 nan 0.000 0.618 21 N N 0.000 118.714 118.700 0.023 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.059 53.050 0.016 0.000 0.885 21 N CB 0.000 38.497 38.487 0.016 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667