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 2aiy_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 3.954 3.960 -0.010 0.000 0.244 1 G C 0.000 174.852 174.900 -0.080 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 2 I N -1.980 118.475 120.570 -0.192 0.000 4.787 2 I HA 0.306 4.241 4.170 -0.391 0.000 0.309 2 I C -0.815 175.171 176.117 -0.218 0.000 1.169 2 I CA 0.851 61.911 61.300 -0.399 0.000 1.360 2 I CB 1.390 38.910 38.000 -0.800 0.000 1.591 2 I HN 0.068 8.195 8.210 -0.137 0.000 0.480 3 V N 1.615 121.439 119.914 -0.151 0.000 2.535 3 V HA -0.073 3.990 4.120 -0.095 0.000 0.246 3 V C 1.818 177.880 176.094 -0.054 0.000 1.045 3 V CA 2.667 64.911 62.300 -0.093 0.000 1.058 3 V CB -0.909 30.869 31.823 -0.076 0.000 0.689 3 V HN -0.198 7.903 8.190 -0.149 0.000 0.461 4 E N 0.305 120.479 120.200 -0.045 0.000 2.077 4 E HA -0.215 4.123 4.350 -0.021 0.000 0.193 4 E C 1.566 178.159 176.600 -0.012 0.000 0.989 4 E CA 3.232 59.618 56.400 -0.023 0.000 0.800 4 E CB -0.464 29.227 29.700 -0.016 0.000 0.746 4 E HN 0.376 8.703 8.360 -0.055 0.000 0.452 5 Q N -4.275 115.521 119.800 -0.007 0.000 2.297 5 Q HA -0.109 4.240 4.340 0.015 0.000 0.204 5 Q C 1.801 177.808 176.000 0.012 0.000 0.962 5 Q CA 2.013 57.824 55.803 0.013 0.000 0.879 5 Q CB -0.267 28.494 28.738 0.039 0.000 0.947 5 Q HN 0.127 8.387 8.270 -0.017 0.000 0.462 6 c N -1.376 117.222 118.600 -0.004 0.000 2.558 6 c HA 0.236 4.812 4.570 0.011 0.000 0.288 6 c C 1.557 175.642 174.090 -0.008 0.000 1.338 6 c CA 0.853 57.180 56.329 -0.002 0.000 1.760 6 c CB -0.738 41.765 42.510 -0.012 0.000 2.159 6 c HN -0.484 7.599 8.230 -0.021 0.134 0.518 7 C N 0.443 119.734 119.300 -0.015 0.000 2.539 7 C HA -0.097 4.355 4.460 -0.013 0.000 0.271 7 C C 1.057 176.043 174.990 -0.008 0.000 1.412 7 C CA 2.880 61.890 59.018 -0.013 0.000 1.729 7 C CB -1.969 25.760 27.740 -0.018 0.000 1.739 7 C HN 0.652 8.761 8.230 -0.021 0.109 0.570 8 T N 1.219 115.771 114.554 -0.004 0.000 2.818 8 T HA -0.017 4.332 4.350 -0.002 0.000 0.246 8 T C 0.341 175.042 174.700 0.001 0.000 1.036 8 T CA 2.102 64.202 62.100 -0.001 0.000 1.160 8 T CB 0.521 69.391 68.868 0.002 0.000 0.869 8 T HN 0.026 8.180 8.240 -0.003 0.084 0.419 9 S N -0.964 114.738 115.700 0.004 0.000 3.025 9 S HA 0.153 4.624 4.470 0.002 0.000 0.251 9 S C -1.145 173.459 174.600 0.006 0.000 0.954 9 S CA -0.239 57.963 58.200 0.004 0.000 1.092 9 S CB 1.055 64.259 63.200 0.006 0.000 1.079 9 S HN -0.095 8.218 8.310 0.006 0.000 0.543 10 I N -1.108 119.465 120.570 0.005 0.000 8.883 10 I HA -0.541 3.738 4.170 0.004 -0.107 0.126 10 I C -0.402 175.724 176.117 0.014 0.000 1.864 10 I CA 0.930 62.233 61.300 0.006 0.000 2.038 10 I CB -0.324 37.677 38.000 0.001 0.000 3.914 10 I HN -0.459 7.752 8.210 0.003 0.000 0.169 11 c N 4.564 123.176 118.600 0.020 0.000 2.345 11 c HA 0.212 4.804 4.570 0.038 0.000 0.370 11 c C -0.527 173.578 174.090 0.024 0.000 1.209 11 c CA -1.669 54.681 56.329 0.035 0.000 2.133 11 c CB 1.203 43.749 42.510 0.062 0.000 2.293 11 c HN 0.222 8.461 8.230 0.015 0.000 0.544 12 S N 0.303 116.024 115.700 0.035 0.000 2.592 12 S HA 0.093 4.555 4.470 -0.012 0.000 0.271 12 S C 1.538 176.120 174.600 -0.029 0.000 1.326 12 S CA -0.968 57.239 58.200 0.011 0.000 1.024 12 S CB 1.431 64.668 63.200 0.062 0.000 0.921 12 S HN 0.088 8.583 8.310 0.054 -0.153 0.527 13 L N 5.557 126.691 121.223 -0.148 0.000 2.013 13 L HA -0.236 4.027 4.340 -0.129 0.000 0.212 13 L C 1.176 177.932 176.870 -0.190 0.000 1.073 13 L CA 3.038 57.739 54.840 -0.231 0.000 0.753 13 L CB 0.104 41.908 42.059 -0.426 0.000 0.890 13 L HN 0.581 8.706 8.230 -0.174 0.000 0.432 14 Y N -5.143 115.160 120.300 0.005 0.000 2.352 14 Y HA -0.374 4.168 4.550 -0.014 0.000 0.292 14 Y C 2.380 178.266 175.900 -0.023 0.000 1.136 14 Y CA 2.609 60.703 58.100 -0.011 0.000 1.227 14 Y CB -0.962 37.490 38.460 -0.013 0.000 0.991 14 Y HN -0.636 7.421 8.280 -0.372 0.000 0.545 15 Q N -1.166 118.707 119.800 0.121 0.000 2.123 15 Q HA -0.240 4.122 4.340 0.036 0.000 0.199 15 Q C 2.613 178.658 176.000 0.076 0.000 0.966 15 Q CA 2.540 58.391 55.803 0.080 0.000 0.845 15 Q CB -0.056 28.750 28.738 0.113 0.000 0.907 15 Q HN -0.566 7.616 8.270 0.106 0.151 0.439 16 L N -0.778 120.515 121.223 0.117 0.000 2.141 16 L HA -0.291 4.291 4.340 0.403 0.000 0.209 16 L C 2.224 179.159 176.870 0.109 0.000 1.094 16 L CA 2.847 57.800 54.840 0.189 0.000 0.763 16 L CB -0.505 41.618 42.059 0.106 0.000 0.908 16 L HN -0.409 7.868 8.230 0.078 0.000 0.437 17 E N -1.355 118.866 120.200 0.035 0.000 2.267 17 E HA -0.297 4.070 4.350 0.028 0.000 0.197 17 E C 2.587 179.153 176.600 -0.056 0.000 0.998 17 E CA 2.780 59.188 56.400 0.014 0.000 0.830 17 E CB -0.871 28.858 29.700 0.048 0.000 0.751 17 E HN -0.262 8.105 8.360 0.038 0.017 0.491 18 N N -0.879 117.704 118.700 -0.195 0.000 2.459 18 N HA -0.126 4.486 4.740 -0.213 0.000 0.181 18 N C 0.615 175.854 175.510 -0.451 0.000 1.046 18 N CA 2.064 54.890 53.050 -0.372 0.000 0.904 18 N CB 0.068 38.216 38.487 -0.566 0.000 0.964 18 N HN -0.507 7.614 8.380 -0.185 0.148 0.444 19 Y N -4.783 115.527 120.300 0.018 0.000 2.467 19 Y HA 0.107 4.664 4.550 0.011 0.000 0.250 19 Y C -0.127 175.779 175.900 0.010 0.000 1.155 19 Y CA -0.504 57.603 58.100 0.012 0.000 1.249 19 Y CB -0.276 38.189 38.460 0.009 0.000 1.146 19 Y HN -0.322 7.702 8.280 -0.124 0.181 0.524 20 C N 2.058 121.416 119.300 0.098 0.000 2.652 20 C HA -0.004 4.503 4.460 0.078 0.000 0.412 20 C C -0.796 174.221 174.990 0.045 0.000 1.294 20 C CA 0.120 59.178 59.018 0.066 0.000 2.127 20 C CB 0.002 27.767 27.740 0.042 0.000 2.691 20 C HN -0.429 7.640 8.230 0.046 0.189 0.615 21 N N 0.000 118.723 118.700 0.039 0.000 1.763 21 N HA 0.000 4.755 4.740 0.025 0.000 0.220 21 N CA 0.000 53.067 53.050 0.029 0.000 0.885 21 N CB 0.000 38.505 38.487 0.031 0.000 1.341 21 N HN 0.000 8.404 8.380 0.040 0.000 0.667