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_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 3.952 3.960 -0.014 0.000 0.244 1 G C 0.000 174.881 174.900 -0.032 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 I N 1.440 121.906 120.570 -0.172 0.000 2.439 2 I HA -0.014 4.147 4.170 -0.014 0.000 0.251 2 I C 2.556 178.546 176.117 -0.212 0.000 1.139 2 I CA 1.257 62.299 61.300 -0.431 0.000 1.438 2 I CB -0.013 37.525 38.000 -0.769 0.000 1.085 2 I HN 0.141 nan 8.210 nan 0.000 0.427 3 V N 1.340 121.175 119.914 -0.131 0.000 2.295 3 V HA -0.241 3.871 4.120 -0.014 0.000 0.246 3 V C 2.507 178.576 176.094 -0.041 0.000 1.049 3 V CA 1.906 64.161 62.300 -0.076 0.000 1.024 3 V CB -0.786 31.004 31.823 -0.055 0.000 0.648 3 V HN 0.447 nan 8.190 nan 0.000 0.447 4 E N -0.280 119.905 120.200 -0.025 0.000 2.072 4 E HA -0.230 4.112 4.350 -0.014 0.000 0.191 4 E C 2.178 178.784 176.600 0.010 0.000 0.985 4 E CA 1.154 57.553 56.400 -0.002 0.000 0.801 4 E CB -0.246 29.459 29.700 0.009 0.000 0.750 4 E HN 0.659 nan 8.360 nan 0.000 0.452 5 Q N -0.313 119.501 119.800 0.022 0.000 2.079 5 Q HA -0.095 4.237 4.340 -0.014 0.000 0.200 5 Q C 1.635 177.655 176.000 0.033 0.000 0.974 5 Q CA 1.450 57.284 55.803 0.051 0.000 0.840 5 Q CB 0.194 29.006 28.738 0.125 0.000 0.898 5 Q HN 0.279 nan 8.270 nan 0.000 0.430 6 c N -1.383 117.217 118.600 -0.001 0.000 3.070 6 c HA 0.251 4.813 4.570 -0.014 0.000 0.280 6 c C 1.878 175.962 174.090 -0.010 0.000 1.264 6 c CA -0.680 55.648 56.329 -0.001 0.000 1.690 6 c CB -0.451 42.050 42.510 -0.015 0.000 2.049 6 c HN 0.566 nan 8.230 nan 0.000 0.636 7 C N 0.110 119.400 119.300 -0.016 0.000 2.791 7 C HA 0.090 4.542 4.460 -0.014 0.000 0.270 7 C C 2.433 177.420 174.990 -0.005 0.000 1.257 7 C CA 0.724 59.734 59.018 -0.014 0.000 1.699 7 C CB -1.475 26.252 27.740 -0.021 0.000 1.904 7 C HN 0.668 nan 8.230 nan 0.000 0.603 8 T N 0.464 115.018 114.554 -0.000 0.000 2.990 8 T HA 0.114 4.456 4.350 -0.014 0.000 0.249 8 T C 0.568 175.273 174.700 0.009 0.000 1.039 8 T CA 0.778 62.881 62.100 0.004 0.000 1.036 8 T CB 0.142 69.013 68.868 0.006 0.000 0.994 8 T HN 0.616 nan 8.240 nan 0.000 0.489 9 S N -0.068 115.639 115.700 0.013 0.000 2.570 9 S HA 0.581 5.043 4.470 -0.014 0.000 0.270 9 S C -0.948 173.663 174.600 0.020 0.000 1.149 9 S CA -0.992 57.218 58.200 0.016 0.000 0.837 9 S CB 1.052 64.264 63.200 0.021 0.000 1.124 9 S HN 0.217 nan 8.310 nan 0.000 0.465 10 I N 1.400 121.982 120.570 0.021 0.000 2.581 10 I HA 0.128 4.290 4.170 -0.014 0.000 0.285 10 I C -0.056 176.083 176.117 0.036 0.000 1.129 10 I CA -0.203 61.111 61.300 0.024 0.000 1.397 10 I CB -0.209 37.804 38.000 0.022 0.000 1.399 10 I HN 0.569 nan 8.210 nan 0.000 0.537 11 c N 5.541 124.165 118.600 0.041 0.000 2.401 11 c HA 0.345 4.907 4.570 -0.014 0.000 0.365 11 c C 1.044 175.172 174.090 0.064 0.000 1.250 11 c CA -0.557 55.810 56.329 0.063 0.000 2.131 11 c CB 0.736 43.295 42.510 0.082 0.000 2.445 11 c HN 0.885 nan 8.230 nan 0.000 0.550 12 S N 3.127 118.878 115.700 0.086 0.000 2.624 12 S HA 0.307 4.769 4.470 -0.014 0.000 0.263 12 S C 1.003 175.636 174.600 0.055 0.000 1.287 12 S CA -0.499 57.758 58.200 0.095 0.000 0.990 12 S CB 0.313 63.622 63.200 0.181 0.000 0.950 12 S HN 0.648 nan 8.310 nan 0.000 0.561 13 L N 0.125 121.330 121.223 -0.030 0.000 2.127 13 L HA -0.126 4.206 4.340 -0.014 0.000 0.211 13 L C 2.187 178.932 176.870 -0.209 0.000 1.089 13 L CA 1.515 56.261 54.840 -0.157 0.000 0.757 13 L CB -0.735 41.168 42.059 -0.260 0.000 0.899 13 L HN 0.758 nan 8.230 nan 0.000 0.434 14 Y N 0.454 120.766 120.300 0.020 0.000 2.242 14 Y HA -0.229 4.313 4.550 -0.013 0.000 0.291 14 Y C 2.810 178.716 175.900 0.011 0.000 1.137 14 Y CA 1.096 59.203 58.100 0.011 0.000 1.181 14 Y CB -0.392 38.070 38.460 0.003 0.000 0.989 14 Y HN 0.342 nan 8.280 nan 0.000 0.527 15 Q N -0.255 119.646 119.800 0.167 0.000 2.432 15 Q HA 0.025 4.357 4.340 -0.014 0.000 0.205 15 Q C 1.763 177.845 176.000 0.137 0.000 0.945 15 Q CA 0.747 56.616 55.803 0.110 0.000 0.924 15 Q CB -0.290 28.517 28.738 0.115 0.000 1.016 15 Q HN 0.503 nan 8.270 nan 0.000 0.503 16 L N 1.111 122.418 121.223 0.140 0.000 2.156 16 L HA -0.082 4.250 4.340 -0.014 0.000 0.208 16 L C 2.434 179.407 176.870 0.172 0.000 1.095 16 L CA 1.059 56.024 54.840 0.208 0.000 0.770 16 L CB -0.253 41.864 42.059 0.097 0.000 0.914 16 L HN 0.287 nan 8.230 nan 0.000 0.439 17 E N 0.443 120.678 120.200 0.058 0.000 2.333 17 E HA -0.217 4.125 4.350 -0.014 0.000 0.198 17 E C 1.507 178.101 176.600 -0.011 0.000 1.007 17 E CA 0.661 57.072 56.400 0.020 0.000 0.845 17 E CB 0.152 29.846 29.700 -0.009 0.000 0.766 17 E HN 0.422 nan 8.360 nan 0.000 0.507 18 N N -0.595 118.048 118.700 -0.094 0.000 2.381 18 N HA -0.117 4.615 4.740 -0.014 0.000 0.182 18 N C 0.485 175.811 175.510 -0.306 0.000 1.025 18 N CA 0.833 53.734 53.050 -0.248 0.000 0.888 18 N CB -0.018 38.179 38.487 -0.484 0.000 0.965 18 N HN 0.281 nan 8.380 nan 0.000 0.438 19 Y N -0.523 119.781 120.300 0.007 0.000 2.482 19 Y HA 0.256 4.805 4.550 -0.001 0.000 0.270 19 Y C 0.967 176.867 175.900 0.000 0.000 1.152 19 Y CA -0.859 57.243 58.100 0.003 0.000 1.292 19 Y CB -0.378 38.083 38.460 0.002 0.000 1.070 19 Y HN -0.099 nan 8.280 nan 0.000 0.528 20 C N 1.146 120.504 119.300 0.097 0.000 2.727 20 C HA 0.005 4.456 4.460 -0.014 0.000 0.401 20 C C 1.195 176.210 174.990 0.041 0.000 1.294 20 C CA -0.509 58.544 59.018 0.058 0.000 2.134 20 C CB -0.544 27.213 27.740 0.029 0.000 2.724 20 C HN 0.493 nan 8.230 nan 0.000 0.677 21 N N 0.000 118.719 118.700 0.032 0.000 1.763 21 N HA 0.000 4.732 4.740 -0.014 0.000 0.220 21 N CA 0.000 53.064 53.050 0.023 0.000 0.885 21 N CB 0.000 38.499 38.487 0.021 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667