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 5aiy_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 3.988 3.960 0.046 0.000 0.244 1 G C 0.000 174.911 174.900 0.019 0.000 0.946 1 G CA 0.000 45.125 45.100 0.041 0.000 0.502 2 I N -0.660 119.824 120.570 -0.143 0.000 4.399 2 I HA 0.373 4.371 4.170 -0.288 0.000 0.301 2 I C -0.195 175.777 176.117 -0.242 0.000 1.198 2 I CA 0.031 61.095 61.300 -0.393 0.000 1.315 2 I CB 1.033 38.443 38.000 -0.984 0.000 1.452 2 I HN -0.393 7.742 8.210 -0.126 0.000 0.457 3 V N 2.595 122.404 119.914 -0.176 0.000 2.229 3 V HA -0.254 3.793 4.120 -0.122 0.000 0.243 3 V C 1.781 177.836 176.094 -0.066 0.000 1.042 3 V CA 3.086 65.319 62.300 -0.112 0.000 1.000 3 V CB -0.972 30.800 31.823 -0.085 0.000 0.637 3 V HN -0.324 7.764 8.190 -0.170 0.000 0.446 4 E N -1.278 118.894 120.200 -0.046 0.000 2.331 4 E HA -0.252 4.086 4.350 -0.020 0.000 0.199 4 E C 1.447 178.040 176.600 -0.010 0.000 1.008 4 E CA 2.664 59.051 56.400 -0.022 0.000 0.843 4 E CB -0.333 29.359 29.700 -0.012 0.000 0.761 4 E HN 0.166 8.496 8.360 -0.050 0.000 0.507 5 Q N -2.806 116.987 119.800 -0.012 0.000 2.204 5 Q HA -0.067 4.288 4.340 0.026 0.000 0.198 5 Q C 1.114 177.124 176.000 0.017 0.000 0.946 5 Q CA 2.507 58.321 55.803 0.019 0.000 0.859 5 Q CB 0.468 29.240 28.738 0.057 0.000 0.946 5 Q HN -0.161 7.921 8.270 -0.035 0.167 0.474 6 c N -2.680 115.913 118.600 -0.011 0.000 2.791 6 c HA 0.259 4.840 4.570 0.018 0.000 0.288 6 c C 1.420 175.503 174.090 -0.013 0.000 1.271 6 c CA 0.150 56.477 56.329 -0.004 0.000 1.726 6 c CB -0.559 41.940 42.510 -0.020 0.000 2.145 6 c HN -0.068 8.048 8.230 -0.042 0.089 0.572 7 C N 0.928 120.214 119.300 -0.023 0.000 2.539 7 C HA -0.189 4.260 4.460 -0.019 0.000 0.271 7 C C 0.317 175.301 174.990 -0.010 0.000 1.412 7 C CA 2.694 61.700 59.018 -0.020 0.000 1.729 7 C CB -1.409 26.315 27.740 -0.026 0.000 1.739 7 C HN 0.745 8.843 8.230 -0.033 0.113 0.570 8 T N -1.129 113.423 114.554 -0.004 0.000 2.866 8 T HA -0.108 4.242 4.350 -0.001 0.000 0.250 8 T C 0.292 174.995 174.700 0.004 0.000 1.033 8 T CA 1.638 63.738 62.100 0.001 0.000 1.145 8 T CB 0.338 69.209 68.868 0.005 0.000 0.866 8 T HN -0.059 8.107 8.240 -0.003 0.072 0.434 9 S N -0.817 114.887 115.700 0.007 0.000 2.865 9 S HA 0.073 4.546 4.470 0.006 0.000 0.240 9 S C -0.985 173.623 174.600 0.012 0.000 0.795 9 S CA -0.184 58.022 58.200 0.009 0.000 1.073 9 S CB 0.806 64.013 63.200 0.011 0.000 1.393 9 S HN -0.348 7.967 8.310 0.009 0.000 0.491 10 I N -1.028 119.548 120.570 0.010 0.000 8.975 10 I HA -0.499 3.757 4.170 0.009 -0.080 0.126 10 I C -1.365 174.769 176.117 0.028 0.000 1.857 10 I CA 1.077 62.385 61.300 0.014 0.000 2.051 10 I CB -0.227 37.778 38.000 0.010 0.000 3.917 10 I HN -0.460 7.753 8.210 0.006 0.000 0.173 11 c N 4.268 122.891 118.600 0.038 0.000 2.328 11 c HA 0.159 4.768 4.570 0.064 0.000 0.378 11 c C 0.089 174.213 174.090 0.057 0.000 1.249 11 c CA -1.079 55.288 56.329 0.064 0.000 2.204 11 c CB 1.232 43.805 42.510 0.105 0.000 2.218 11 c HN 0.080 8.329 8.230 0.032 0.000 0.564 12 S N 0.036 115.781 115.700 0.075 0.000 2.632 12 S HA 0.125 4.622 4.470 0.045 0.000 0.267 12 S C 0.799 175.414 174.600 0.024 0.000 1.276 12 S CA -0.162 58.078 58.200 0.067 0.000 0.998 12 S CB 1.128 64.407 63.200 0.131 0.000 0.953 12 S HN 0.040 8.405 8.310 0.093 0.000 0.547 13 L N 2.347 123.525 121.223 -0.076 0.000 2.042 13 L HA -0.267 3.997 4.340 -0.126 0.000 0.210 13 L C 1.293 178.018 176.870 -0.241 0.000 1.076 13 L CA 3.453 58.163 54.840 -0.217 0.000 0.749 13 L CB -0.150 41.663 42.059 -0.410 0.000 0.893 13 L HN 0.560 8.749 8.230 -0.068 0.000 0.432 14 Y N -2.910 117.396 120.300 0.009 0.000 2.242 14 Y HA -0.340 4.203 4.550 -0.011 0.000 0.291 14 Y C 2.396 178.284 175.900 -0.020 0.000 1.137 14 Y CA 3.057 61.152 58.100 -0.008 0.000 1.181 14 Y CB -1.265 37.187 38.460 -0.014 0.000 0.989 14 Y HN -0.164 8.022 8.280 -0.156 0.000 0.527 15 Q N -1.705 118.189 119.800 0.156 0.000 2.181 15 Q HA -0.294 4.059 4.340 0.023 0.000 0.205 15 Q C 2.293 178.343 176.000 0.084 0.000 0.980 15 Q CA 3.111 58.967 55.803 0.088 0.000 0.862 15 Q CB -0.689 28.130 28.738 0.136 0.000 0.905 15 Q HN 0.132 8.511 8.270 0.181 0.000 0.429 16 L N -3.838 117.465 121.223 0.133 0.000 2.217 16 L HA -0.213 4.428 4.340 0.503 0.000 0.211 16 L C 2.372 179.317 176.870 0.124 0.000 1.107 16 L CA 2.146 57.122 54.840 0.227 0.000 0.783 16 L CB -0.332 41.800 42.059 0.121 0.000 0.919 16 L HN -0.575 7.598 8.230 0.091 0.111 0.442 17 E N -0.201 120.015 120.200 0.027 0.000 2.153 17 E HA -0.315 4.046 4.350 0.019 0.000 0.194 17 E C 2.195 178.750 176.600 -0.074 0.000 0.988 17 E CA 3.237 59.637 56.400 0.001 0.000 0.811 17 E CB -0.563 29.154 29.700 0.028 0.000 0.746 17 E HN -0.371 7.869 8.360 0.027 0.136 0.466 18 N N -2.009 116.556 118.700 -0.225 0.000 2.272 18 N HA -0.238 4.360 4.740 -0.237 0.000 0.185 18 N C 0.718 175.957 175.510 -0.450 0.000 1.014 18 N CA 1.964 54.768 53.050 -0.411 0.000 0.870 18 N CB -0.306 37.779 38.487 -0.670 0.000 0.975 18 N HN -0.553 7.586 8.380 -0.205 0.118 0.433 19 Y N -5.074 115.236 120.300 0.017 0.000 2.493 19 Y HA 0.015 4.572 4.550 0.011 0.000 0.275 19 Y C -0.262 175.643 175.900 0.008 0.000 1.183 19 Y CA -0.793 57.314 58.100 0.011 0.000 1.258 19 Y CB -1.086 37.379 38.460 0.008 0.000 1.108 19 Y HN -0.754 7.216 8.280 -0.282 0.141 0.521 20 C N 1.113 120.467 119.300 0.091 0.000 2.520 20 C HA 0.011 4.519 4.460 0.081 0.000 0.376 20 C C -0.540 174.477 174.990 0.046 0.000 1.268 20 C CA -0.200 58.857 59.018 0.065 0.000 2.414 20 C CB 0.177 27.939 27.740 0.036 0.000 2.521 20 C HN -0.187 7.854 8.230 0.023 0.204 0.618 21 N N 0.000 118.723 118.700 0.039 0.000 1.763 21 N HA 0.000 4.759 4.740 0.031 0.000 0.220 21 N CA 0.000 53.067 53.050 0.029 0.000 0.885 21 N CB 0.000 38.503 38.487 0.027 0.000 1.341 21 N HN 0.000 8.403 8.380 0.038 0.000 0.667