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 1aiy_1_A 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 3.872 3.960 -0.147 0.000 0.244 1 G C 0.000 174.808 174.900 -0.154 0.000 0.946 1 G CA 0.000 45.041 45.100 -0.098 0.000 0.502 2 I N -0.021 120.372 120.570 -0.294 0.000 3.251 2 I HA -0.098 3.962 4.170 -0.184 0.000 0.277 2 I C -0.508 175.536 176.117 -0.121 0.000 1.268 2 I CA 1.457 62.605 61.300 -0.253 0.000 1.449 2 I CB 0.255 38.028 38.000 -0.378 0.000 1.083 2 I HN -0.145 7.854 8.210 -0.350 0.000 0.464 3 V N -0.931 118.921 119.914 -0.102 0.000 3.337 3 V HA -0.090 3.997 4.120 -0.055 0.000 0.343 3 V C -0.481 175.589 176.094 -0.039 0.000 1.302 3 V CA 0.413 62.677 62.300 -0.061 0.000 1.268 3 V CB -1.888 29.901 31.823 -0.056 0.000 1.185 3 V HN -0.345 7.725 8.190 -0.120 0.047 0.447 4 E N -0.741 119.440 120.200 -0.032 0.000 2.321 4 E HA -0.046 4.297 4.350 -0.012 0.000 0.256 4 E C -0.303 176.297 176.600 -0.001 0.000 1.101 4 E CA 0.981 57.372 56.400 -0.014 0.000 1.790 4 E CB 0.902 30.595 29.700 -0.012 0.000 3.331 4 E HN -0.471 7.752 8.360 -0.041 0.112 1.027 5 Q N -0.717 119.087 119.800 0.007 0.000 2.224 5 Q HA -0.245 4.113 4.340 0.030 0.000 0.203 5 Q C -0.184 175.838 176.000 0.037 0.000 0.970 5 Q CA 2.897 58.720 55.803 0.034 0.000 0.865 5 Q CB 0.253 29.033 28.738 0.070 0.000 0.922 5 Q HN -0.197 8.071 8.270 -0.005 0.000 0.445 6 c N -4.298 114.316 118.600 0.024 0.000 3.403 6 c HA 0.367 5.162 4.570 0.031 -0.207 0.317 6 c C 0.782 174.875 174.090 0.005 0.000 1.346 6 c CA -0.431 55.913 56.329 0.025 0.000 1.743 6 c CB -0.014 42.520 42.510 0.039 0.000 2.308 6 c HN -0.357 7.847 8.230 0.005 0.029 0.675 7 C N -0.873 118.424 119.300 -0.005 0.000 2.514 7 C HA 0.000 4.455 4.460 -0.009 0.000 0.271 7 C C 0.827 175.814 174.990 -0.004 0.000 1.399 7 C CA 1.782 60.795 59.018 -0.009 0.000 1.765 7 C CB -1.056 26.674 27.740 -0.017 0.000 1.893 7 C HN 0.106 8.297 8.230 -0.008 0.034 0.531 8 T N -1.658 112.896 114.554 -0.000 0.000 3.092 8 T HA 0.096 4.446 4.350 -0.001 0.000 0.258 8 T C -1.122 173.581 174.700 0.004 0.000 1.031 8 T CA -0.094 62.007 62.100 0.001 0.000 0.925 8 T CB 0.167 69.037 68.868 0.002 0.000 1.036 8 T HN -0.342 7.861 8.240 0.002 0.039 0.544 9 S N -0.411 115.293 115.700 0.006 0.000 2.596 9 S HA -0.006 4.467 4.470 0.004 0.000 0.305 9 S C -1.216 173.389 174.600 0.008 0.000 1.086 9 S CA -0.582 57.622 58.200 0.007 0.000 0.909 9 S CB 1.664 64.870 63.200 0.010 0.000 1.106 9 S HN -0.889 7.244 8.310 0.006 0.180 0.450 10 I N 2.582 123.153 120.570 0.003 0.000 3.003 10 I HA -0.244 3.927 4.170 0.001 0.000 0.294 10 I C 0.479 176.597 176.117 0.002 0.000 1.237 10 I CA 2.147 63.446 61.300 -0.000 0.000 1.417 10 I CB 0.316 38.311 38.000 -0.008 0.000 1.340 10 I HN 0.154 8.364 8.210 0.001 0.000 0.594 11 c N 5.081 123.681 118.600 0.000 0.000 3.017 11 c HA 0.246 4.819 4.570 0.005 0.000 0.380 11 c C -0.618 173.447 174.090 -0.042 0.000 1.583 11 c CA -1.531 54.798 56.329 0.001 0.000 1.616 11 c CB 2.842 45.373 42.510 0.036 0.000 2.145 11 c HN 0.180 8.409 8.230 -0.002 0.000 0.466 12 S N -0.750 114.909 115.700 -0.068 0.000 2.681 12 S HA 0.347 4.699 4.470 -0.196 0.000 0.299 12 S C -0.055 174.399 174.600 -0.244 0.000 1.113 12 S CA -0.969 57.114 58.200 -0.194 0.000 1.013 12 S CB 1.088 64.151 63.200 -0.229 0.000 1.076 12 S HN 0.188 8.672 8.310 -0.032 -0.193 0.534 13 L N 2.239 123.210 121.223 -0.420 0.000 2.131 13 L HA -0.269 3.982 4.340 -0.148 0.000 0.210 13 L C 0.628 177.386 176.870 -0.186 0.000 1.092 13 L CA 2.822 57.486 54.840 -0.292 0.000 0.759 13 L CB -0.078 41.792 42.059 -0.314 0.000 0.903 13 L HN 0.453 8.350 8.230 -0.554 0.000 0.435 14 Y N -2.829 117.457 120.300 -0.023 0.000 2.145 14 Y HA -0.213 4.312 4.550 -0.042 0.000 0.286 14 Y C 3.040 178.893 175.900 -0.079 0.000 1.145 14 Y CA 1.595 59.669 58.100 -0.044 0.000 1.148 14 Y CB -1.609 36.828 38.460 -0.037 0.000 0.981 14 Y HN -0.116 7.490 8.280 -1.093 0.018 0.507 15 Q N -1.743 118.084 119.800 0.045 0.000 2.119 15 Q HA -0.237 4.040 4.340 -0.105 0.000 0.201 15 Q C 2.849 178.746 176.000 -0.172 0.000 0.972 15 Q CA 3.005 58.767 55.803 -0.068 0.000 0.847 15 Q CB -0.543 28.187 28.738 -0.013 0.000 0.903 15 Q HN 0.054 8.342 8.270 0.031 0.000 0.433 16 L N -1.305 119.894 121.223 -0.039 0.000 2.201 16 L HA -0.264 4.228 4.340 0.254 0.000 0.212 16 L C 2.166 179.039 176.870 0.005 0.000 1.105 16 L CA 2.628 57.509 54.840 0.068 0.000 0.775 16 L CB -0.218 41.888 42.059 0.078 0.000 0.913 16 L HN -0.180 8.032 8.230 -0.029 0.000 0.440 17 E N -0.553 119.628 120.200 -0.033 0.000 2.274 17 E HA -0.261 4.100 4.350 0.018 0.000 0.194 17 E C 1.783 178.335 176.600 -0.080 0.000 0.996 17 E CA 2.320 58.712 56.400 -0.014 0.000 0.840 17 E CB -0.242 29.477 29.700 0.031 0.000 0.772 17 E HN -0.102 8.104 8.360 -0.024 0.139 0.491 18 N N -0.109 118.453 118.700 -0.230 0.000 2.459 18 N HA -0.186 4.460 4.740 -0.155 0.000 0.181 18 N C 0.900 176.238 175.510 -0.286 0.000 1.046 18 N CA 2.164 55.036 53.050 -0.298 0.000 0.904 18 N CB -0.148 38.078 38.487 -0.435 0.000 0.964 18 N HN -0.461 7.607 8.380 -0.276 0.147 0.444 19 Y N -3.602 116.709 120.300 0.018 0.000 2.466 19 Y HA 0.039 4.596 4.550 0.011 0.000 0.272 19 Y C 0.311 176.218 175.900 0.011 0.000 1.169 19 Y CA -0.682 57.425 58.100 0.012 0.000 1.285 19 Y CB -0.801 37.665 38.460 0.009 0.000 1.078 19 Y HN -0.729 7.228 8.280 -0.266 0.164 0.523 20 C N 0.941 120.306 119.300 0.109 0.000 2.700 20 C HA -0.089 4.421 4.460 0.084 0.000 0.397 20 C C 0.788 175.814 174.990 0.061 0.000 1.301 20 C CA 0.802 59.865 59.018 0.074 0.000 2.219 20 C CB 0.286 28.052 27.740 0.042 0.000 2.699 20 C HN -0.378 7.690 8.230 0.050 0.192 0.669 21 N N 0.000 118.729 118.700 0.048 0.000 1.763 21 N HA 0.000 4.766 4.740 0.043 0.000 0.220 21 N CA 0.000 53.072 53.050 0.037 0.000 0.885 21 N CB 0.000 38.504 38.487 0.029 0.000 1.341 21 N HN 0.000 8.407 8.380 0.046 0.000 0.667