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 1yz2_11_A DATA FIRST_RESID 1 DATA SEQUENCE cKQAGEScDI FSQNccVGTc AFIcIE 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 c HA 0.000 4.559 4.570 -0.018 0.000 0.325 1 c C 0.000 174.079 174.090 -0.018 0.000 1.270 1 c CA 0.000 56.319 56.329 -0.017 0.000 1.963 1 c CB 0.000 42.503 42.510 -0.011 0.000 2.134 2 K N 2.672 123.060 120.400 -0.020 0.000 2.507 2 K HA 0.220 4.531 4.320 -0.015 0.000 0.284 2 K C -1.780 174.811 176.600 -0.015 0.000 1.038 2 K CA -1.493 54.783 56.287 -0.018 0.000 0.903 2 K CB 3.982 36.466 32.500 -0.026 0.000 1.531 2 K HN 0.300 8.538 8.250 -0.021 0.000 0.430 3 Q N 0.458 120.251 119.800 -0.013 0.000 2.327 3 Q HA 0.111 4.446 4.340 -0.009 0.000 0.254 3 Q C 0.141 176.135 176.000 -0.010 0.000 0.952 3 Q CA -0.804 54.993 55.803 -0.009 0.000 0.884 3 Q CB 1.355 30.089 28.738 -0.007 0.000 1.224 3 Q HN -0.181 8.355 8.270 -0.012 -0.274 0.422 4 A N 3.221 126.036 122.820 -0.008 0.000 2.524 4 A HA -0.249 4.217 4.320 -0.009 -0.151 0.250 4 A C 0.829 178.411 177.584 -0.005 0.000 1.078 4 A CA 1.116 53.149 52.037 -0.007 0.000 0.761 4 A CB -0.489 18.508 19.000 -0.005 0.000 1.012 4 A HN 0.287 8.433 8.150 -0.007 0.000 0.500 5 G N 5.181 113.978 108.800 -0.004 0.000 2.184 5 G HA2 -0.454 3.507 3.960 0.003 0.000 0.264 5 G HA3 -0.454 3.506 3.960 0.001 0.000 0.264 5 G C -0.097 174.802 174.900 -0.001 0.000 0.975 5 G CA 0.257 45.357 45.100 -0.000 0.000 0.642 5 G HN 1.037 9.211 8.290 -0.005 0.113 0.536 6 E N 0.680 120.877 120.200 -0.005 0.000 2.014 6 E HA -0.044 4.304 4.350 -0.003 0.000 0.190 6 E C -0.355 176.241 176.600 -0.007 0.000 0.980 6 E CA 1.392 57.789 56.400 -0.005 0.000 0.807 6 E CB 1.272 30.967 29.700 -0.008 0.000 0.770 6 E HN 0.020 8.186 8.360 -0.007 0.190 0.451 7 S N -4.094 111.597 115.700 -0.015 0.000 2.611 7 S HA 0.109 4.570 4.470 -0.014 0.000 0.268 7 S C -2.223 172.349 174.600 -0.046 0.000 1.156 7 S CA -0.539 57.647 58.200 -0.023 0.000 0.817 7 S CB 1.598 64.785 63.200 -0.021 0.000 1.122 7 S HN -0.416 7.883 8.310 -0.018 0.000 0.466 8 c N 1.056 119.613 118.600 -0.072 0.000 3.268 8 c HA 0.091 4.581 4.570 -0.133 0.000 0.374 8 c C -2.253 171.702 174.090 -0.225 0.000 1.126 8 c CA -0.242 56.008 56.329 -0.130 0.000 1.162 8 c CB 2.703 45.152 42.510 -0.101 0.000 1.503 8 c HN 0.272 8.465 8.230 -0.062 0.000 0.538 9 D N 3.561 123.745 120.400 -0.360 0.000 2.449 9 D HA 0.446 4.764 4.640 -0.536 0.000 0.250 9 D C -0.287 175.562 176.300 -0.751 0.000 1.050 9 D CA -0.849 52.773 54.000 -0.630 0.000 1.024 9 D CB 2.874 43.143 40.800 -0.885 0.000 1.218 9 D HN -0.057 8.118 8.370 -0.327 0.000 0.566 10 I N -1.301 118.699 120.570 -0.950 0.000 2.315 10 I HA -0.134 3.922 4.170 -0.560 -0.221 0.233 10 I C 1.558 177.382 176.117 -0.488 0.000 1.067 10 I CA 2.080 62.984 61.300 -0.661 0.000 1.376 10 I CB 0.328 37.989 38.000 -0.565 0.000 1.143 10 I HN 0.093 7.665 8.210 -1.062 0.000 0.421 11 F N -4.041 115.823 119.950 -0.144 0.000 2.161 11 F HA -0.119 4.367 4.527 -0.069 0.000 0.300 11 F C 0.261 176.017 175.800 -0.073 0.000 1.089 11 F CA 1.003 58.953 58.000 -0.084 0.000 1.282 11 F CB -0.858 38.102 39.000 -0.067 0.000 1.010 11 F HN -0.542 7.468 8.300 -0.485 0.000 0.485 12 S N 1.139 116.400 115.700 -0.732 0.000 2.464 12 S HA 0.059 4.509 4.470 -0.033 0.000 0.313 12 S C -0.969 173.447 174.600 -0.307 0.000 1.078 12 S CA -1.091 56.924 58.200 -0.308 0.000 1.096 12 S CB -0.422 62.594 63.200 -0.306 0.000 1.032 12 S HN -0.392 6.651 8.310 -2.085 0.017 0.498 13 Q N 7.507 127.205 119.800 -0.170 0.000 2.313 13 Q HA -0.045 4.188 4.340 -0.178 0.000 0.266 13 Q C -0.268 175.670 176.000 -0.103 0.000 0.989 13 Q CA 0.653 56.373 55.803 -0.139 0.000 0.890 13 Q CB 0.141 28.829 28.738 -0.084 0.000 1.200 13 Q HN 0.067 8.273 8.270 -0.106 0.000 0.396 14 N N 1.275 119.915 118.700 -0.100 0.000 2.439 14 N HA 0.010 4.713 4.740 -0.061 0.000 0.176 14 N C -0.009 175.474 175.510 -0.045 0.000 1.029 14 N CA 1.764 54.773 53.050 -0.068 0.000 0.886 14 N CB 2.020 40.464 38.487 -0.072 0.000 1.057 14 N HN -0.204 8.107 8.380 -0.115 0.000 0.437 15 c N 1.624 120.198 118.600 -0.043 0.000 2.531 15 c HA -0.162 4.520 4.570 -0.024 -0.127 0.401 15 c C 2.289 176.364 174.090 -0.024 0.000 1.473 15 c CA 1.672 57.984 56.329 -0.029 0.000 1.472 15 c CB -2.518 39.976 42.510 -0.026 0.000 2.429 15 c HN -0.430 7.768 8.230 -0.053 0.000 0.620 16 c N 8.210 126.799 118.600 -0.018 0.000 2.391 16 c HA -0.291 4.270 4.570 -0.015 0.000 0.276 16 c C 0.757 174.840 174.090 -0.012 0.000 1.217 16 c CA 2.813 59.134 56.329 -0.014 0.000 1.766 16 c CB -0.951 41.553 42.510 -0.010 0.000 2.046 16 c HN 0.761 9.179 8.230 -0.017 -0.199 0.475 17 V N -5.748 114.159 119.914 -0.012 0.000 2.793 17 V HA 0.316 4.431 4.120 -0.010 0.000 0.361 17 V C -1.357 174.731 176.094 -0.010 0.000 1.298 17 V CA -1.293 61.001 62.300 -0.009 0.000 1.343 17 V CB -0.781 31.038 31.823 -0.007 0.000 1.410 17 V HN -0.030 8.580 8.190 -0.012 -0.427 0.656 18 G N 1.001 109.793 108.800 -0.013 0.000 2.690 18 G HA2 0.248 4.203 3.960 -0.009 0.000 0.293 18 G HA3 0.248 4.201 3.960 -0.011 0.000 0.293 18 G C -1.778 173.113 174.900 -0.016 0.000 1.399 18 G CA -0.807 44.286 45.100 -0.012 0.000 0.890 18 G HN -0.822 7.370 8.290 -0.017 0.088 0.485 19 T N -1.362 113.185 114.554 -0.011 0.000 2.903 19 T HA -0.189 4.151 4.350 -0.016 0.000 0.314 19 T C -0.800 173.888 174.700 -0.020 0.000 1.078 19 T CA 1.137 63.229 62.100 -0.013 0.000 1.114 19 T CB 0.980 69.847 68.868 -0.002 0.000 0.987 19 T HN -0.208 8.028 8.240 -0.007 0.000 0.548 20 c N 7.085 125.665 118.600 -0.034 0.000 3.543 20 c HA 0.587 5.374 4.570 -0.034 -0.237 0.281 20 c C 1.010 175.055 174.090 -0.074 0.000 2.362 20 c CA -2.164 54.133 56.329 -0.054 0.000 1.649 20 c CB -1.982 40.476 42.510 -0.086 0.000 3.429 20 c HN 0.181 8.519 8.230 -0.035 -0.129 0.407 21 A N 2.214 125.017 122.820 -0.028 0.000 1.916 21 A HA -0.380 3.912 4.320 -0.047 0.000 0.224 21 A C -0.904 176.636 177.584 -0.074 0.000 1.366 21 A CA 3.356 55.389 52.037 -0.006 0.000 0.692 21 A CB -0.084 18.975 19.000 0.098 0.000 0.841 21 A HN -0.306 7.840 8.150 -0.007 0.000 0.480 22 F N -7.266 112.654 119.950 -0.050 0.000 2.859 22 F HA 0.101 4.584 4.527 -0.073 0.000 0.324 22 F C -1.956 173.814 175.800 -0.051 0.000 1.158 22 F CA -0.839 57.129 58.000 -0.054 0.000 1.147 22 F CB 0.832 39.813 39.000 -0.032 0.000 1.137 22 F HN -0.218 8.182 8.300 0.165 0.000 0.516 23 I N -7.920 112.688 120.570 0.063 0.000 2.746 23 I HA 0.177 4.359 4.170 0.021 0.000 0.290 23 I C -2.356 173.759 176.117 -0.004 0.000 1.600 23 I CA -0.980 60.340 61.300 0.033 0.000 1.019 23 I CB 2.555 40.591 38.000 0.060 0.000 1.426 23 I HN -1.043 7.060 8.210 0.024 0.121 0.460 24 c N 5.670 124.261 118.600 -0.016 0.000 2.246 24 c HA 0.268 4.822 4.570 -0.026 0.000 0.329 24 c C -1.183 172.901 174.090 -0.010 0.000 1.221 24 c CA -1.174 55.143 56.329 -0.021 0.000 1.697 24 c CB -0.674 41.817 42.510 -0.032 0.000 2.312 24 c HN 0.809 9.030 8.230 -0.014 0.000 0.509 25 I N 8.127 128.693 120.570 -0.006 0.000 3.004 25 I HA 0.243 4.411 4.170 -0.002 0.000 0.328 25 I C -1.347 174.768 176.117 -0.005 0.000 1.296 25 I CA -1.231 60.068 61.300 -0.003 0.000 1.005 25 I CB 0.390 38.391 38.000 0.002 0.000 1.928 25 I HN -0.096 8.110 8.210 -0.008 0.000 0.545 26 E N 0.000 120.196 120.200 -0.007 0.000 2.725 26 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 26 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 26 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 26 E HN 0.000 8.303 8.360 -0.009 0.052 0.440