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_C 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 3.874 3.960 -0.144 0.000 0.244 1 G C 0.000 174.812 174.900 -0.147 0.000 0.946 1 G CA 0.000 45.043 45.100 -0.095 0.000 0.502 2 I N 0.085 120.484 120.570 -0.285 0.000 3.059 2 I HA -0.103 3.963 4.170 -0.173 0.000 0.270 2 I C -0.427 175.620 176.117 -0.117 0.000 1.238 2 I CA 1.522 62.676 61.300 -0.244 0.000 1.478 2 I CB 0.241 38.020 38.000 -0.368 0.000 1.097 2 I HN -0.152 7.854 8.210 -0.342 0.000 0.455 3 V N -0.165 119.688 119.914 -0.101 0.000 3.416 3 V HA -0.079 4.008 4.120 -0.054 0.000 0.334 3 V C -0.551 175.520 176.094 -0.038 0.000 1.271 3 V CA 0.755 63.019 62.300 -0.060 0.000 1.274 3 V CB -1.695 30.094 31.823 -0.056 0.000 1.153 3 V HN -0.268 7.808 8.190 -0.121 0.042 0.433 4 E N -0.744 119.437 120.200 -0.032 0.000 2.321 4 E HA -0.017 4.326 4.350 -0.012 0.000 0.256 4 E C 0.274 176.873 176.600 -0.000 0.000 1.101 4 E CA 0.974 57.366 56.400 -0.014 0.000 1.790 4 E CB 0.932 30.625 29.700 -0.012 0.000 3.331 4 E HN -0.487 7.733 8.360 -0.041 0.116 1.027 5 Q N 0.279 120.083 119.800 0.008 0.000 2.226 5 Q HA -0.193 4.165 4.340 0.030 0.000 0.204 5 Q C 0.348 176.370 176.000 0.036 0.000 0.975 5 Q CA 3.086 58.909 55.803 0.034 0.000 0.866 5 Q CB 0.274 29.054 28.738 0.070 0.000 0.915 5 Q HN -0.152 8.116 8.270 -0.003 0.000 0.440 6 c N -4.494 114.120 118.600 0.024 0.000 3.403 6 c HA 0.387 5.170 4.570 0.030 -0.196 0.317 6 c C 0.826 174.920 174.090 0.005 0.000 1.346 6 c CA -0.623 55.721 56.329 0.025 0.000 1.743 6 c CB -0.360 42.174 42.510 0.040 0.000 2.308 6 c HN -0.252 7.955 8.230 0.006 0.027 0.675 7 C N 0.143 119.440 119.300 -0.005 0.000 2.514 7 C HA 0.004 4.458 4.460 -0.010 0.000 0.271 7 C C 0.917 175.905 174.990 -0.004 0.000 1.399 7 C CA 1.654 60.666 59.018 -0.009 0.000 1.765 7 C CB -1.015 26.715 27.740 -0.017 0.000 1.893 7 C HN 0.225 8.412 8.230 -0.007 0.038 0.531 8 T N -1.064 113.490 114.554 -0.000 0.000 3.085 8 T HA 0.138 4.487 4.350 -0.001 0.000 0.264 8 T C -1.102 173.600 174.700 0.004 0.000 1.019 8 T CA -0.408 61.693 62.100 0.001 0.000 0.910 8 T CB 0.095 68.964 68.868 0.002 0.000 1.059 8 T HN -0.356 7.843 8.240 0.002 0.042 0.542 9 S N -0.227 115.476 115.700 0.005 0.000 2.596 9 S HA -0.002 4.470 4.470 0.003 0.000 0.305 9 S C -1.155 173.449 174.600 0.007 0.000 1.086 9 S CA -0.506 57.698 58.200 0.006 0.000 0.909 9 S CB 1.622 64.828 63.200 0.009 0.000 1.106 9 S HN -0.865 7.275 8.310 0.005 0.174 0.450 10 I N 2.499 123.070 120.570 0.002 0.000 3.094 10 I HA -0.246 3.924 4.170 -0.001 0.000 0.291 10 I C 0.388 176.506 176.117 0.000 0.000 1.250 10 I CA 2.170 63.469 61.300 -0.002 0.000 1.401 10 I CB 0.332 38.326 38.000 -0.009 0.000 1.343 10 I HN 0.136 8.346 8.210 -0.000 0.000 0.599 11 c N 4.520 123.118 118.600 -0.003 0.000 3.157 11 c HA 0.256 4.827 4.570 0.002 0.000 0.368 11 c C -0.731 173.332 174.090 -0.046 0.000 1.623 11 c CA -1.812 54.515 56.329 -0.003 0.000 1.530 11 c CB 2.785 45.314 42.510 0.031 0.000 2.152 11 c HN 0.145 8.371 8.230 -0.006 0.000 0.456 12 S N 0.801 116.456 115.700 -0.074 0.000 2.681 12 S HA 0.366 4.712 4.470 -0.205 0.000 0.299 12 S C 0.535 174.982 174.600 -0.254 0.000 1.113 12 S CA -0.749 57.329 58.200 -0.202 0.000 1.013 12 S CB 1.872 64.931 63.200 -0.236 0.000 1.076 12 S HN 0.068 8.543 8.310 -0.038 -0.187 0.534 13 L N 2.513 123.478 121.223 -0.431 0.000 2.191 13 L HA -0.262 3.988 4.340 -0.149 0.000 0.212 13 L C 1.266 178.024 176.870 -0.187 0.000 1.103 13 L CA 3.145 57.808 54.840 -0.296 0.000 0.769 13 L CB -0.071 41.804 42.059 -0.306 0.000 0.908 13 L HN 0.581 8.472 8.230 -0.565 0.000 0.438 14 Y N -2.894 117.392 120.300 -0.024 0.000 2.200 14 Y HA -0.186 4.339 4.550 -0.043 0.000 0.290 14 Y C 2.991 178.842 175.900 -0.081 0.000 1.137 14 Y CA 1.412 59.486 58.100 -0.044 0.000 1.163 14 Y CB -1.571 36.866 38.460 -0.038 0.000 0.988 14 Y HN -0.138 7.480 8.280 -1.064 0.023 0.518 15 Q N -1.678 118.145 119.800 0.039 0.000 2.119 15 Q HA -0.225 4.049 4.340 -0.110 0.000 0.201 15 Q C 2.762 178.657 176.000 -0.176 0.000 0.972 15 Q CA 3.005 58.764 55.803 -0.073 0.000 0.847 15 Q CB -0.553 28.174 28.738 -0.018 0.000 0.903 15 Q HN 0.088 8.369 8.270 0.019 0.000 0.433 16 L N -1.672 119.526 121.223 -0.042 0.000 2.291 16 L HA -0.223 4.263 4.340 0.244 0.000 0.214 16 L C 2.081 178.956 176.870 0.007 0.000 1.120 16 L CA 2.440 57.319 54.840 0.064 0.000 0.799 16 L CB -0.186 41.919 42.059 0.077 0.000 0.925 16 L HN -0.274 7.925 8.230 -0.032 0.012 0.446 17 E N -0.535 119.647 120.200 -0.031 0.000 2.274 17 E HA -0.240 4.122 4.350 0.021 0.000 0.194 17 E C 1.720 178.275 176.600 -0.075 0.000 0.996 17 E CA 2.211 58.605 56.400 -0.010 0.000 0.840 17 E CB -0.256 29.466 29.700 0.035 0.000 0.772 17 E HN -0.205 7.992 8.360 -0.023 0.149 0.491 18 N N 0.040 118.607 118.700 -0.221 0.000 2.381 18 N HA -0.192 4.456 4.740 -0.153 0.000 0.182 18 N C 0.921 176.268 175.510 -0.272 0.000 1.025 18 N CA 2.249 55.124 53.050 -0.292 0.000 0.888 18 N CB -0.169 38.052 38.487 -0.444 0.000 0.965 18 N HN -0.483 7.590 8.380 -0.266 0.148 0.438 19 Y N -3.585 116.726 120.300 0.018 0.000 2.490 19 Y HA 0.019 4.575 4.550 0.011 0.000 0.281 19 Y C 0.342 176.249 175.900 0.011 0.000 1.174 19 Y CA -0.680 57.427 58.100 0.012 0.000 1.295 19 Y CB -0.875 37.590 38.460 0.009 0.000 1.062 19 Y HN -0.748 7.204 8.280 -0.293 0.152 0.522 20 C N 0.767 120.133 119.300 0.110 0.000 2.700 20 C HA -0.098 4.413 4.460 0.085 0.000 0.397 20 C C 0.786 175.814 174.990 0.062 0.000 1.301 20 C CA 0.788 59.852 59.018 0.075 0.000 2.219 20 C CB 0.313 28.079 27.740 0.043 0.000 2.699 20 C HN -0.408 7.658 8.230 0.051 0.195 0.669 21 N N 0.000 118.729 118.700 0.049 0.000 1.763 21 N HA 0.000 4.766 4.740 0.044 0.000 0.220 21 N CA 0.000 53.073 53.050 0.038 0.000 0.885 21 N CB 0.000 38.505 38.487 0.029 0.000 1.341 21 N HN 0.000 8.407 8.380 0.045 0.000 0.667