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 2juu_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIXEQcCTSI 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 3.928 3.960 -0.054 0.000 0.244 1 G C 0.000 174.839 174.900 -0.102 0.000 0.946 1 G CA 0.000 45.064 45.100 -0.060 0.000 0.502 5 Q N 0.857 120.653 119.800 -0.007 0.000 2.368 5 Q HA -0.265 4.094 4.340 0.031 0.000 0.210 5 Q C 0.696 176.717 176.000 0.035 0.000 0.982 5 Q CA 2.471 58.293 55.803 0.031 0.000 0.884 5 Q CB 0.208 28.991 28.738 0.076 0.000 0.933 5 Q HN 0.244 8.498 8.270 -0.027 0.000 0.460 6 c N -5.383 113.226 118.600 0.014 0.000 2.406 6 c HA -0.031 4.456 4.570 0.038 0.106 0.343 6 c C 1.198 175.293 174.090 0.008 0.000 1.397 6 c CA 0.956 57.297 56.329 0.021 0.000 2.069 6 c CB -0.104 42.414 42.510 0.014 0.000 2.374 6 c HN -0.647 7.517 8.230 -0.013 0.058 0.545 7 C N -1.733 117.564 119.300 -0.005 0.000 2.507 7 C HA -0.066 4.394 4.460 -0.001 0.000 0.280 7 C C 1.647 176.635 174.990 -0.002 0.000 1.345 7 C CA 2.276 61.291 59.018 -0.005 0.000 1.736 7 C CB -1.221 26.510 27.740 -0.014 0.000 2.060 7 C HN 0.320 8.540 8.230 -0.017 0.000 0.498 8 T N 1.090 115.642 114.554 -0.003 0.000 3.081 8 T HA 0.037 4.387 4.350 -0.000 0.000 0.255 8 T C -0.433 174.271 174.700 0.007 0.000 1.113 8 T CA 2.290 64.390 62.100 -0.000 0.000 1.082 8 T CB 0.441 69.307 68.868 -0.003 0.000 0.939 8 T HN 0.117 8.217 8.240 -0.008 0.136 0.506 9 S N -1.493 114.214 115.700 0.012 0.000 3.642 9 S HA 0.240 4.720 4.470 0.016 0.000 0.312 9 S C -1.816 172.798 174.600 0.024 0.000 1.117 9 S CA -1.251 56.960 58.200 0.019 0.000 1.104 9 S CB 1.742 64.957 63.200 0.025 0.000 1.397 9 S HN -0.324 7.845 8.310 0.010 0.147 0.756 10 I N 0.750 121.339 120.570 0.032 0.000 2.648 10 I HA 0.141 4.330 4.170 0.031 0.000 0.304 10 I C -0.933 175.215 176.117 0.052 0.000 1.009 10 I CA -1.525 59.796 61.300 0.036 0.000 1.114 10 I CB 1.169 39.188 38.000 0.033 0.000 1.293 10 I HN 0.161 8.392 8.210 0.034 0.000 0.449 11 c N 3.886 122.519 118.600 0.055 0.000 2.642 11 c HA 0.345 5.162 4.570 0.090 -0.193 0.344 11 c C -0.775 173.358 174.090 0.072 0.000 1.110 11 c CA -0.566 55.809 56.329 0.077 0.000 1.298 11 c CB 1.569 44.128 42.510 0.082 0.000 1.827 11 c HN 0.328 8.585 8.230 0.045 0.000 0.467 12 S N 4.947 120.698 115.700 0.086 0.000 2.768 12 S HA 0.359 4.868 4.470 0.065 0.000 0.300 12 S C 0.330 174.990 174.600 0.099 0.000 1.122 12 S CA -1.683 56.567 58.200 0.083 0.000 0.995 12 S CB 1.614 64.865 63.200 0.085 0.000 1.195 12 S HN 0.019 8.388 8.310 0.098 0.000 0.547 13 L N -0.786 120.495 121.223 0.098 0.000 2.450 13 L HA -0.251 4.137 4.340 0.081 0.000 0.224 13 L C 1.085 178.049 176.870 0.157 0.000 1.149 13 L CA 2.518 57.420 54.840 0.103 0.000 0.816 13 L CB -0.373 41.738 42.059 0.087 0.000 0.932 13 L HN 0.557 8.836 8.230 0.082 0.000 0.449 14 Y N -1.566 118.733 120.300 -0.002 0.000 2.343 14 Y HA -0.059 4.474 4.550 -0.029 0.000 0.294 14 Y C 1.688 177.559 175.900 -0.048 0.000 1.122 14 Y CA 1.314 59.399 58.100 -0.025 0.000 1.173 14 Y CB 0.672 39.115 38.460 -0.027 0.000 1.077 14 Y HN -0.306 8.038 8.280 0.231 0.074 0.542 15 Q N -1.098 118.725 119.800 0.037 0.000 2.084 15 Q HA -0.327 3.900 4.340 -0.189 0.000 0.202 15 Q C 1.774 177.762 176.000 -0.021 0.000 0.978 15 Q CA 3.263 59.038 55.803 -0.046 0.000 0.844 15 Q CB 0.250 29.045 28.738 0.095 0.000 0.898 15 Q HN -0.463 7.894 8.270 0.144 0.000 0.426 16 L N -5.277 116.005 121.223 0.097 0.000 2.341 16 L HA -0.033 4.608 4.340 0.502 0.000 0.214 16 L C 2.379 179.294 176.870 0.074 0.000 1.115 16 L CA 2.826 57.789 54.840 0.205 0.000 0.820 16 L CB -0.452 41.690 42.059 0.138 0.000 0.944 16 L HN -0.338 7.943 8.230 0.085 0.000 0.452 17 E N 0.624 120.799 120.200 -0.042 0.000 2.285 17 E HA -0.242 4.093 4.350 -0.025 0.000 0.194 17 E C 1.440 177.907 176.600 -0.221 0.000 0.997 17 E CA 2.417 58.764 56.400 -0.087 0.000 0.845 17 E CB -0.411 29.253 29.700 -0.060 0.000 0.782 17 E HN -0.355 7.860 8.360 -0.042 0.120 0.491 18 N N -2.125 116.326 118.700 -0.416 0.000 2.521 18 N HA -0.104 4.360 4.740 -0.459 0.000 0.188 18 N C 0.104 175.278 175.510 -0.559 0.000 1.146 18 N CA 0.951 53.661 53.050 -0.567 0.000 0.893 18 N CB 0.007 38.040 38.487 -0.756 0.000 0.975 18 N HN -0.294 7.697 8.380 -0.410 0.142 0.451 19 Y N -3.614 116.627 120.300 -0.098 0.000 2.498 19 Y HA -0.003 4.512 4.550 -0.060 0.000 0.259 19 Y C -0.429 175.442 175.900 -0.048 0.000 1.086 19 Y CA 0.166 58.229 58.100 -0.062 0.000 1.287 19 Y CB 1.619 40.051 38.460 -0.047 0.000 1.146 19 Y HN -0.735 7.246 8.280 -0.141 0.214 0.523 20 C N 0.812 120.155 119.300 0.071 0.000 2.627 20 C HA 0.013 4.506 4.460 0.054 0.000 0.404 20 C C 0.174 175.169 174.990 0.009 0.000 1.340 20 C CA -1.205 57.836 59.018 0.038 0.000 1.758 20 C CB -0.802 26.949 27.740 0.019 0.000 2.501 20 C HN -0.709 7.432 8.230 0.029 0.106 0.588 21 N N 0.000 118.710 118.700 0.016 0.000 1.763 21 N HA 0.000 4.736 4.740 -0.006 0.000 0.220 21 N CA 0.000 53.052 53.050 0.004 0.000 0.885 21 N CB 0.000 38.493 38.487 0.010 0.000 1.341 21 N HN 0.000 8.396 8.380 0.026 0.000 0.667