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 3aiy_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 4.002 3.960 0.071 0.000 0.244 1 G C 0.000 174.955 174.900 0.092 0.000 0.946 1 G CA 0.000 45.152 45.100 0.087 0.000 0.502 2 I N -0.442 120.104 120.570 -0.040 0.000 4.228 2 I HA 0.376 4.373 4.170 -0.288 0.000 0.298 2 I C -0.371 175.628 176.117 -0.197 0.000 1.206 2 I CA 0.403 61.538 61.300 -0.275 0.000 1.322 2 I CB 1.226 38.879 38.000 -0.579 0.000 1.411 2 I HN -0.191 7.998 8.210 -0.036 0.000 0.454 3 V N 2.560 122.400 119.914 -0.124 0.000 2.237 3 V HA -0.267 3.790 4.120 -0.105 0.000 0.245 3 V C 1.829 177.889 176.094 -0.056 0.000 1.046 3 V CA 3.135 65.383 62.300 -0.088 0.000 1.007 3 V CB -0.953 30.835 31.823 -0.059 0.000 0.638 3 V HN -0.258 7.872 8.190 -0.101 0.000 0.445 4 E N -1.473 118.706 120.200 -0.034 0.000 2.333 4 E HA -0.271 4.070 4.350 -0.016 0.000 0.198 4 E C 1.948 178.542 176.600 -0.010 0.000 1.007 4 E CA 2.510 58.901 56.400 -0.016 0.000 0.845 4 E CB -0.229 29.469 29.700 -0.004 0.000 0.766 4 E HN 0.153 8.495 8.360 -0.030 0.000 0.507 5 Q N -2.709 117.081 119.800 -0.015 0.000 2.259 5 Q HA -0.112 4.239 4.340 0.019 0.000 0.201 5 Q C 1.773 177.767 176.000 -0.009 0.000 0.938 5 Q CA 2.798 58.605 55.803 0.006 0.000 0.872 5 Q CB 0.311 29.074 28.738 0.041 0.000 0.971 5 Q HN -0.141 7.941 8.270 -0.034 0.168 0.494 6 c N -2.751 115.820 118.600 -0.048 0.000 2.735 6 c HA 0.171 4.730 4.570 -0.018 0.000 0.271 6 c C 0.705 174.772 174.090 -0.037 0.000 1.281 6 c CA 0.309 56.610 56.329 -0.046 0.000 1.719 6 c CB -0.756 41.697 42.510 -0.095 0.000 2.024 6 c HN 0.245 8.322 8.230 -0.080 0.105 0.566 7 C N 0.771 120.047 119.300 -0.039 0.000 2.525 7 C HA 0.147 4.591 4.460 -0.027 0.000 0.313 7 C C 0.057 175.037 174.990 -0.016 0.000 1.311 7 C CA 0.837 59.838 59.018 -0.029 0.000 1.725 7 C CB -2.339 25.381 27.740 -0.033 0.000 1.926 7 C HN 0.622 8.725 8.230 -0.045 0.100 0.595 8 T N -1.319 113.229 114.554 -0.011 0.000 3.056 8 T HA 0.088 4.436 4.350 -0.005 0.000 0.243 8 T C 0.425 175.125 174.700 -0.000 0.000 0.995 8 T CA 0.918 63.016 62.100 -0.004 0.000 1.091 8 T CB 1.252 70.121 68.868 0.001 0.000 0.990 8 T HN -0.160 7.976 8.240 -0.011 0.098 0.464 9 S N -0.261 115.440 115.700 0.002 0.000 3.078 9 S HA 0.113 4.585 4.470 0.004 0.000 0.248 9 S C -0.790 173.815 174.600 0.009 0.000 0.857 9 S CA 0.140 58.344 58.200 0.006 0.000 1.139 9 S CB 1.265 64.471 63.200 0.011 0.000 1.186 9 S HN -0.212 8.099 8.310 0.002 0.000 0.567 10 I N -0.708 119.864 120.570 0.003 0.000 8.900 10 I HA -0.548 3.755 4.170 -0.006 -0.136 0.126 10 I C 0.219 176.347 176.117 0.018 0.000 1.856 10 I CA 1.217 62.520 61.300 0.004 0.000 2.051 10 I CB -0.727 37.277 38.000 0.007 0.000 3.903 10 I HN -0.588 7.621 8.210 -0.003 0.000 0.173 11 c N 6.932 125.544 118.600 0.020 0.000 2.470 11 c HA 0.057 4.662 4.570 0.059 0.000 0.350 11 c C 0.327 174.457 174.090 0.066 0.000 1.341 11 c CA -0.635 55.725 56.329 0.052 0.000 2.440 11 c CB 0.887 43.437 42.510 0.065 0.000 2.295 11 c HN 0.353 8.585 8.230 0.004 0.000 0.645 12 S N 0.780 116.540 115.700 0.100 0.000 2.672 12 S HA 0.224 4.752 4.470 0.097 0.000 0.276 12 S C 0.987 175.654 174.600 0.111 0.000 1.207 12 S CA -1.165 57.109 58.200 0.123 0.000 1.002 12 S CB 1.384 64.693 63.200 0.181 0.000 0.998 12 S HN -0.125 8.482 8.310 0.116 -0.227 0.542 13 L N 4.086 125.347 121.223 0.063 0.000 2.042 13 L HA -0.303 4.001 4.340 -0.060 0.000 0.210 13 L C 1.346 178.135 176.870 -0.135 0.000 1.076 13 L CA 3.700 58.484 54.840 -0.094 0.000 0.749 13 L CB -0.058 41.849 42.059 -0.253 0.000 0.893 13 L HN 0.544 8.829 8.230 0.092 0.000 0.432 14 Y N -3.302 117.019 120.300 0.035 0.000 2.242 14 Y HA -0.294 4.270 4.550 0.024 0.000 0.291 14 Y C 2.642 178.567 175.900 0.043 0.000 1.137 14 Y CA 3.067 61.184 58.100 0.029 0.000 1.181 14 Y CB -1.127 37.343 38.460 0.016 0.000 0.989 14 Y HN -0.150 8.306 8.280 0.302 0.005 0.527 15 Q N -1.128 118.811 119.800 0.233 0.000 2.170 15 Q HA -0.288 4.242 4.340 0.153 -0.098 0.203 15 Q C 2.355 178.521 176.000 0.276 0.000 0.976 15 Q CA 3.164 59.090 55.803 0.204 0.000 0.858 15 Q CB -0.302 28.560 28.738 0.206 0.000 0.907 15 Q HN 0.028 8.347 8.270 0.253 0.103 0.433 16 L N -2.251 119.109 121.223 0.229 0.000 2.141 16 L HA -0.296 4.323 4.340 0.465 0.000 0.209 16 L C 2.482 179.500 176.870 0.247 0.000 1.094 16 L CA 2.601 57.610 54.840 0.281 0.000 0.763 16 L CB -0.334 41.789 42.059 0.107 0.000 0.908 16 L HN -0.251 8.057 8.230 0.154 0.014 0.437 17 E N -0.282 119.983 120.200 0.109 0.000 2.118 17 E HA -0.373 4.004 4.350 0.046 0.000 0.195 17 E C 2.488 179.097 176.600 0.015 0.000 0.992 17 E CA 3.308 59.738 56.400 0.050 0.000 0.804 17 E CB -0.560 29.152 29.700 0.019 0.000 0.741 17 E HN -0.443 7.860 8.360 0.083 0.106 0.458 18 N N -1.485 117.179 118.700 -0.060 0.000 2.192 18 N HA -0.264 4.370 4.740 -0.177 0.000 0.188 18 N C 1.152 176.437 175.510 -0.375 0.000 1.013 18 N CA 2.511 55.393 53.050 -0.280 0.000 0.863 18 N CB -0.291 37.899 38.487 -0.495 0.000 0.990 18 N HN -0.464 7.899 8.380 -0.003 0.015 0.430 19 Y N -5.393 114.914 120.300 0.011 0.000 2.523 19 Y HA -0.050 4.504 4.550 0.007 0.000 0.279 19 Y C 0.111 176.013 175.900 0.002 0.000 1.139 19 Y CA -0.059 58.045 58.100 0.006 0.000 1.296 19 Y CB -0.242 38.221 38.460 0.004 0.000 1.045 19 Y HN -0.745 7.455 8.280 0.089 0.134 0.538 20 C N 0.892 120.267 119.300 0.125 0.000 2.741 20 C HA -0.160 4.348 4.460 0.080 0.000 0.403 20 C C 0.558 175.575 174.990 0.045 0.000 1.282 20 C CA 0.890 59.951 59.018 0.072 0.000 2.053 20 C CB 0.257 28.021 27.740 0.040 0.000 2.731 20 C HN -0.296 7.808 8.230 0.108 0.191 0.680 21 N N 0.000 118.721 118.700 0.035 0.000 1.763 21 N HA 0.000 4.755 4.740 0.025 0.000 0.220 21 N CA 0.000 53.064 53.050 0.024 0.000 0.885 21 N CB 0.000 38.500 38.487 0.022 0.000 1.341 21 N HN 0.000 8.401 8.380 0.034 0.000 0.667