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 1qiy_1_K 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 3.967 3.960 0.011 0.000 0.244 1 G C 0.000 174.920 174.900 0.034 0.000 0.946 1 G CA 0.000 45.139 45.100 0.065 0.000 0.502 2 I N 1.449 121.964 120.570 -0.091 0.000 2.361 2 I HA -0.114 4.063 4.170 0.011 0.000 0.251 2 I C 2.262 178.280 176.117 -0.165 0.000 1.133 2 I CA 1.193 62.299 61.300 -0.323 0.000 1.413 2 I CB 0.084 37.608 38.000 -0.794 0.000 1.073 2 I HN 0.321 nan 8.210 nan 0.000 0.424 3 V N 1.148 120.998 119.914 -0.105 0.000 2.343 3 V HA -0.260 3.867 4.120 0.011 0.000 0.247 3 V C 2.405 178.478 176.094 -0.034 0.000 1.051 3 V CA 1.957 64.218 62.300 -0.065 0.000 1.036 3 V CB -0.669 31.126 31.823 -0.047 0.000 0.654 3 V HN 0.428 nan 8.190 nan 0.000 0.451 4 E N -0.155 120.036 120.200 -0.016 0.000 2.072 4 E HA -0.226 4.131 4.350 0.011 0.000 0.191 4 E C 2.166 178.771 176.600 0.008 0.000 0.985 4 E CA 1.386 57.787 56.400 0.001 0.000 0.801 4 E CB -0.371 29.338 29.700 0.014 0.000 0.750 4 E HN 0.699 nan 8.360 nan 0.000 0.452 5 Q N -0.780 119.029 119.800 0.016 0.000 2.137 5 Q HA -0.066 4.281 4.340 0.011 0.000 0.198 5 Q C 0.991 176.999 176.000 0.014 0.000 0.960 5 Q CA 1.482 57.304 55.803 0.032 0.000 0.847 5 Q CB 0.129 28.915 28.738 0.079 0.000 0.915 5 Q HN 0.337 nan 8.270 nan 0.000 0.448 6 c N -1.027 117.563 118.600 -0.016 0.000 3.183 6 c HA 0.327 4.903 4.570 0.011 0.000 0.285 6 c C 1.701 175.778 174.090 -0.023 0.000 1.313 6 c CA -0.701 55.616 56.329 -0.020 0.000 1.711 6 c CB -0.400 42.079 42.510 -0.052 0.000 2.135 6 c HN 0.586 nan 8.230 nan 0.000 0.651 7 C N 0.908 120.194 119.300 -0.023 0.000 2.791 7 C HA 0.082 4.549 4.460 0.011 0.000 0.270 7 C C 2.377 177.361 174.990 -0.010 0.000 1.257 7 C CA 0.699 59.706 59.018 -0.019 0.000 1.699 7 C CB -1.426 26.299 27.740 -0.025 0.000 1.904 7 C HN 0.696 nan 8.230 nan 0.000 0.603 8 T N 0.432 114.983 114.554 -0.005 0.000 2.898 8 T HA 0.050 4.407 4.350 0.011 0.000 0.241 8 T C 0.847 175.549 174.700 0.004 0.000 1.024 8 T CA 1.095 63.195 62.100 0.001 0.000 1.174 8 T CB 0.003 68.874 68.868 0.004 0.000 0.873 8 T HN 0.567 nan 8.240 nan 0.000 0.422 9 S N 0.324 116.028 115.700 0.007 0.000 2.568 9 S HA 0.635 5.112 4.470 0.011 0.000 0.293 9 S C -0.558 174.050 174.600 0.013 0.000 1.089 9 S CA -0.983 57.223 58.200 0.011 0.000 0.945 9 S CB 1.003 64.212 63.200 0.014 0.000 1.077 9 S HN 0.305 nan 8.310 nan 0.000 0.485 10 I N 1.786 122.365 120.570 0.015 0.000 2.664 10 I HA 0.048 4.225 4.170 0.011 0.000 0.284 10 I C 0.043 176.179 176.117 0.031 0.000 1.154 10 I CA -0.178 61.134 61.300 0.019 0.000 1.402 10 I CB -0.369 37.643 38.000 0.020 0.000 1.395 10 I HN 0.583 nan 8.210 nan 0.000 0.545 11 c N 6.108 124.727 118.600 0.030 0.000 2.435 11 c HA 0.277 4.853 4.570 0.011 0.000 0.375 11 c C 1.083 175.214 174.090 0.068 0.000 1.281 11 c CA -0.644 55.717 56.329 0.053 0.000 1.963 11 c CB 0.104 42.643 42.510 0.049 0.000 2.490 11 c HN 0.890 nan 8.230 nan 0.000 0.557 12 S N 3.302 119.068 115.700 0.111 0.000 2.600 12 S HA 0.242 4.719 4.470 0.011 0.000 0.265 12 S C 0.909 175.586 174.600 0.129 0.000 1.325 12 S CA -0.493 57.808 58.200 0.168 0.000 1.002 12 S CB 0.360 63.739 63.200 0.298 0.000 0.921 12 S HN 0.491 nan 8.310 nan 0.000 0.554 13 L N 0.626 121.852 121.223 0.004 0.000 2.079 13 L HA -0.037 4.310 4.340 0.011 0.000 0.210 13 L C 2.218 178.936 176.870 -0.252 0.000 1.081 13 L CA 1.773 56.476 54.840 -0.229 0.000 0.752 13 L CB -1.324 40.437 42.059 -0.497 0.000 0.896 13 L HN 0.801 nan 8.230 nan 0.000 0.433 14 Y N -1.411 118.907 120.300 0.031 0.000 2.337 14 Y HA -0.092 4.457 4.550 -0.001 0.000 0.293 14 Y C 2.584 178.508 175.900 0.040 0.000 1.123 14 Y CA 0.396 58.513 58.100 0.029 0.000 1.201 14 Y CB -0.862 37.609 38.460 0.018 0.000 1.011 14 Y HN 0.209 nan 8.280 nan 0.000 0.545 15 Q N 0.167 120.107 119.800 0.232 0.000 2.124 15 Q HA -0.126 4.221 4.340 0.011 0.000 0.202 15 Q C 2.061 178.182 176.000 0.201 0.000 0.977 15 Q CA 1.249 57.156 55.803 0.173 0.000 0.850 15 Q CB -0.238 28.596 28.738 0.160 0.000 0.901 15 Q HN 0.515 nan 8.270 nan 0.000 0.429 16 L N 0.271 121.591 121.223 0.161 0.000 2.291 16 L HA -0.142 4.204 4.340 0.011 0.000 0.214 16 L C 2.191 179.177 176.870 0.192 0.000 1.120 16 L CA 0.705 55.658 54.840 0.187 0.000 0.799 16 L CB -0.169 41.923 42.059 0.055 0.000 0.925 16 L HN 0.286 nan 8.230 nan 0.000 0.446 17 E N 0.429 120.688 120.200 0.098 0.000 2.268 17 E HA -0.174 4.183 4.350 0.011 0.000 0.195 17 E C 1.508 178.135 176.600 0.045 0.000 0.995 17 E CA 0.691 57.123 56.400 0.053 0.000 0.836 17 E CB 0.196 29.904 29.700 0.014 0.000 0.763 17 E HN 0.479 nan 8.360 nan 0.000 0.491 18 N N -0.206 118.506 118.700 0.019 0.000 2.550 18 N HA -0.125 4.622 4.740 0.011 0.000 0.186 18 N C 0.264 175.610 175.510 -0.273 0.000 1.110 18 N CA 0.758 53.724 53.050 -0.139 0.000 0.912 18 N CB 0.068 38.427 38.487 -0.213 0.000 0.968 18 N HN 0.382 nan 8.380 nan 0.000 0.448 19 Y N -0.033 120.268 120.300 0.002 0.000 2.467 19 Y HA 0.221 4.778 4.550 0.012 0.000 0.250 19 Y C 1.254 177.152 175.900 -0.003 0.000 1.155 19 Y CA -0.674 57.426 58.100 -0.000 0.000 1.249 19 Y CB 0.172 38.631 38.460 -0.001 0.000 1.146 19 Y HN -0.064 nan 8.280 nan 0.000 0.524 20 C N 0.960 120.321 119.300 0.101 0.000 2.633 20 C HA 0.116 4.583 4.460 0.011 0.000 0.345 20 C C 0.931 175.941 174.990 0.033 0.000 1.384 20 C CA -0.697 58.356 59.018 0.059 0.000 2.418 20 C CB -0.193 27.566 27.740 0.033 0.000 2.425 20 C HN 0.465 nan 8.230 nan 0.000 0.705 21 N N 0.000 118.714 118.700 0.024 0.000 1.763 21 N HA 0.000 4.747 4.740 0.011 0.000 0.220 21 N CA 0.000 53.058 53.050 0.013 0.000 0.885 21 N CB 0.000 38.494 38.487 0.012 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667