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_I 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.138 45.100 0.063 0.000 0.502 2 I N 0.474 120.931 120.570 -0.188 0.000 2.226 2 I HA -0.150 4.019 4.170 -0.002 0.000 0.245 2 I C 2.530 178.521 176.117 -0.210 0.000 1.100 2 I CA 1.477 62.509 61.300 -0.445 0.000 1.374 2 I CB -0.011 37.457 38.000 -0.887 0.000 1.057 2 I HN 0.305 nan 8.210 nan 0.000 0.413 3 V N 1.129 120.959 119.914 -0.139 0.000 2.332 3 V HA -0.311 3.808 4.120 -0.002 0.000 0.248 3 V C 2.320 178.384 176.094 -0.050 0.000 1.055 3 V CA 2.254 64.504 62.300 -0.084 0.000 1.038 3 V CB -0.808 30.979 31.823 -0.061 0.000 0.651 3 V HN 0.459 nan 8.190 nan 0.000 0.450 4 E N -0.268 119.913 120.200 -0.032 0.000 2.072 4 E HA -0.174 4.175 4.350 -0.002 0.000 0.191 4 E C 2.322 178.922 176.600 0.000 0.000 0.985 4 E CA 0.990 57.385 56.400 -0.009 0.000 0.801 4 E CB -0.213 29.490 29.700 0.004 0.000 0.750 4 E HN 0.574 nan 8.360 nan 0.000 0.452 5 Q N -1.118 118.687 119.800 0.007 0.000 2.389 5 Q HA 0.052 4.391 4.340 -0.002 0.000 0.204 5 Q C 1.123 177.129 176.000 0.010 0.000 0.944 5 Q CA 0.688 56.509 55.803 0.029 0.000 0.908 5 Q CB 0.557 29.347 28.738 0.087 0.000 1.002 5 Q HN 0.339 nan 8.270 nan 0.000 0.493 6 c N -1.413 117.173 118.600 -0.023 0.000 3.642 6 c HA 0.252 4.821 4.570 -0.002 0.000 0.305 6 c C 1.553 175.625 174.090 -0.030 0.000 1.492 6 c CA -0.659 55.655 56.329 -0.026 0.000 1.809 6 c CB -0.293 42.185 42.510 -0.054 0.000 2.639 6 c HN 0.425 nan 8.230 nan 0.000 0.672 7 C N 0.876 120.158 119.300 -0.029 0.000 2.780 7 C HA 0.206 4.665 4.460 -0.002 0.000 0.287 7 C C 1.992 176.972 174.990 -0.017 0.000 1.288 7 C CA 0.504 59.506 59.018 -0.026 0.000 1.713 7 C CB -1.616 26.105 27.740 -0.033 0.000 1.955 7 C HN 0.726 nan 8.230 nan 0.000 0.613 8 T N -1.829 112.718 114.554 -0.011 0.000 3.177 8 T HA 0.095 4.444 4.350 -0.002 0.000 0.262 8 T C 0.523 175.221 174.700 -0.004 0.000 0.959 8 T CA 0.371 62.467 62.100 -0.007 0.000 0.996 8 T CB 0.273 69.139 68.868 -0.003 0.000 1.185 8 T HN 0.285 nan 8.240 nan 0.000 0.486 9 S N 0.790 116.489 115.700 -0.002 0.000 2.482 9 S HA 0.638 5.107 4.470 -0.002 0.000 0.303 9 S C -0.539 174.060 174.600 -0.002 0.000 1.091 9 S CA -0.717 57.484 58.200 0.001 0.000 1.057 9 S CB 0.356 63.560 63.200 0.007 0.000 1.031 9 S HN 0.290 nan 8.310 nan 0.000 0.485 10 I N 3.769 124.336 120.570 -0.004 0.000 2.598 10 I HA 0.093 4.262 4.170 -0.002 0.000 0.284 10 I C 0.193 176.306 176.117 -0.007 0.000 1.140 10 I CA -0.180 61.114 61.300 -0.010 0.000 1.420 10 I CB 0.151 38.143 38.000 -0.013 0.000 1.387 10 I HN 0.517 nan 8.210 nan 0.000 0.553 11 c N 5.708 124.301 118.600 -0.011 0.000 2.452 11 c HA 0.329 4.899 4.570 -0.002 0.000 0.379 11 c C 0.992 175.057 174.090 -0.041 0.000 1.275 11 c CA -0.652 55.675 56.329 -0.003 0.000 2.056 11 c CB 0.305 42.826 42.510 0.019 0.000 2.506 11 c HN 0.896 nan 8.230 nan 0.000 0.560 12 S N 3.353 119.020 115.700 -0.055 0.000 2.624 12 S HA 0.299 4.768 4.470 -0.002 0.000 0.263 12 S C 1.063 175.499 174.600 -0.273 0.000 1.287 12 S CA -0.549 57.547 58.200 -0.174 0.000 0.990 12 S CB 0.311 63.424 63.200 -0.146 0.000 0.950 12 S HN 0.641 nan 8.310 nan 0.000 0.561 13 L N 0.087 121.005 121.223 -0.508 0.000 2.081 13 L HA -0.170 4.169 4.340 -0.002 0.000 0.212 13 L C 2.306 178.971 176.870 -0.341 0.000 1.080 13 L CA 1.656 56.225 54.840 -0.452 0.000 0.754 13 L CB -0.843 40.897 42.059 -0.532 0.000 0.893 13 L HN 0.767 nan 8.230 nan 0.000 0.433 14 Y N -0.604 119.711 120.300 0.024 0.000 2.263 14 Y HA -0.165 4.385 4.550 -0.001 0.000 0.292 14 Y C 2.660 178.573 175.900 0.021 0.000 1.130 14 Y CA 0.472 58.582 58.100 0.017 0.000 1.179 14 Y CB -0.921 37.545 38.460 0.009 0.000 0.998 14 Y HN 0.174 nan 8.280 nan 0.000 0.532 15 Q N 0.097 119.962 119.800 0.107 0.000 2.123 15 Q HA -0.081 4.258 4.340 -0.002 0.000 0.199 15 Q C 2.188 178.275 176.000 0.144 0.000 0.966 15 Q CA 1.107 56.972 55.803 0.104 0.000 0.845 15 Q CB -0.229 28.572 28.738 0.104 0.000 0.907 15 Q HN 0.500 nan 8.270 nan 0.000 0.439 16 L N 0.525 121.817 121.223 0.115 0.000 2.083 16 L HA -0.197 4.142 4.340 -0.002 0.000 0.209 16 L C 2.306 179.293 176.870 0.194 0.000 1.083 16 L CA 1.125 56.072 54.840 0.179 0.000 0.752 16 L CB -0.378 41.714 42.059 0.055 0.000 0.899 16 L HN 0.308 nan 8.230 nan 0.000 0.433 17 E N 0.662 120.920 120.200 0.097 0.000 2.333 17 E HA -0.199 4.150 4.350 -0.002 0.000 0.198 17 E C 1.517 178.123 176.600 0.011 0.000 1.007 17 E CA 0.731 57.171 56.400 0.067 0.000 0.845 17 E CB -0.003 29.742 29.700 0.074 0.000 0.766 17 E HN 0.577 nan 8.360 nan 0.000 0.507 18 N N -0.908 117.745 118.700 -0.078 0.000 2.520 18 N HA -0.128 4.612 4.740 -0.002 0.000 0.185 18 N C 0.291 175.561 175.510 -0.400 0.000 1.068 18 N CA 0.576 53.456 53.050 -0.284 0.000 0.911 18 N CB 0.110 38.284 38.487 -0.520 0.000 0.961 18 N HN 0.249 nan 8.380 nan 0.000 0.446 19 Y N -0.305 120.001 120.300 0.010 0.000 2.485 19 Y HA 0.283 4.832 4.550 -0.001 0.000 0.260 19 Y C 0.554 176.457 175.900 0.006 0.000 1.173 19 Y CA -0.941 57.163 58.100 0.006 0.000 1.252 19 Y CB -0.189 38.272 38.460 0.002 0.000 1.123 19 Y HN -0.005 nan 8.280 nan 0.000 0.524 20 C N 1.261 120.611 119.300 0.084 0.000 2.604 20 C HA 0.117 4.576 4.460 -0.002 0.000 0.396 20 C C 1.009 176.020 174.990 0.036 0.000 1.282 20 C CA -0.734 58.318 59.018 0.057 0.000 2.292 20 C CB -0.331 27.432 27.740 0.038 0.000 2.633 20 C HN 0.519 nan 8.230 nan 0.000 0.620 21 N N 0.000 118.719 118.700 0.031 0.000 1.763 21 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 21 N CA 0.000 53.063 53.050 0.021 0.000 0.885 21 N CB 0.000 38.499 38.487 0.020 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667