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 1w7z_1_C DATA FIRST_RESID 1 DATA SEQUENCE GcPRILIRcK QDSDcLAGcV cGPNGFcGSP A 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 3.957 3.960 -0.006 0.000 0.244 1 G C 0.000 174.904 174.900 0.006 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 c N 2.382 120.987 118.600 0.008 0.000 2.527 2 c HA 0.705 5.271 4.570 -0.006 0.000 0.396 2 c C -1.492 172.603 174.090 0.009 0.000 1.289 2 c CA -1.280 55.056 56.329 0.011 0.000 2.047 2 c CB 0.096 42.616 42.510 0.016 0.000 2.568 2 c HN 0.590 nan 8.230 nan 0.000 0.573 3 P HA 0.164 nan 4.420 nan 0.000 0.267 3 P C 0.053 177.357 177.300 0.007 0.000 1.200 3 P CA 0.269 63.374 63.100 0.008 0.000 0.772 3 P CB 0.319 32.025 31.700 0.011 0.000 0.855 4 R N 1.612 122.112 120.500 -0.001 0.000 2.391 4 R HA 0.215 4.552 4.340 -0.006 0.000 0.249 4 R C 0.321 176.613 176.300 -0.013 0.000 0.957 4 R CA -0.240 55.854 56.100 -0.010 0.000 1.093 4 R CB -0.348 29.942 30.300 -0.017 0.000 1.156 4 R HN 0.498 nan 8.270 nan 0.000 0.526 5 I N 1.859 122.429 120.570 0.001 0.000 2.648 5 I HA -0.069 4.098 4.170 -0.006 0.000 0.284 5 I C 0.222 176.351 176.117 0.020 0.000 1.153 5 I CA -0.273 61.032 61.300 0.008 0.000 1.426 5 I CB 0.413 38.424 38.000 0.018 0.000 1.381 5 I HN -0.169 nan 8.210 nan 0.000 0.571 6 L N 8.118 129.348 121.223 0.013 0.000 2.369 6 L HA 0.307 4.643 4.340 -0.006 0.000 0.279 6 L C -0.094 176.882 176.870 0.177 0.000 1.108 6 L CA 0.771 55.642 54.840 0.051 0.000 0.852 6 L CB -0.068 41.962 42.059 -0.050 0.000 1.169 6 L HN 0.362 nan 8.230 nan 0.000 0.452 7 I N 4.183 124.910 120.570 0.263 0.000 2.478 7 I HA 0.379 4.546 4.170 -0.006 0.000 0.287 7 I C 0.035 176.256 176.117 0.173 0.000 1.042 7 I CA -0.828 60.581 61.300 0.180 0.000 1.067 7 I CB 1.513 39.572 38.000 0.098 0.000 1.233 7 I HN 0.492 nan 8.210 nan 0.000 0.431 8 R N 4.206 124.721 120.500 0.025 0.000 2.543 8 R HA 0.486 4.823 4.340 -0.006 0.000 0.277 8 R C -0.583 175.643 176.300 -0.123 0.000 1.074 8 R CA -0.152 55.812 56.100 -0.226 0.000 1.076 8 R CB 0.962 31.105 30.300 -0.262 0.000 0.993 8 R HN 0.809 nan 8.270 nan 0.000 0.459 9 c N -0.695 117.814 118.600 -0.152 0.000 3.086 9 c HA 0.453 5.020 4.570 -0.006 0.000 0.311 9 c C 0.880 174.917 174.090 -0.087 0.000 1.260 9 c CA -1.038 55.242 56.329 -0.081 0.000 1.426 9 c CB 2.333 44.820 42.510 -0.038 0.000 1.826 9 c HN 0.677 nan 8.230 nan 0.000 0.474 10 K N -0.262 120.104 120.400 -0.056 0.000 2.214 10 K HA 0.304 4.621 4.320 -0.006 0.000 0.201 10 K C 0.505 177.087 176.600 -0.030 0.000 1.049 10 K CA 0.846 57.106 56.287 -0.045 0.000 0.978 10 K CB -0.078 32.401 32.500 -0.035 0.000 0.842 10 K HN 0.884 nan 8.250 nan 0.000 0.474 11 Q N -0.710 119.077 119.800 -0.022 0.000 2.456 11 Q HA 0.289 4.626 4.340 -0.006 0.000 0.284 11 Q C -0.511 175.484 176.000 -0.008 0.000 1.061 11 Q CA -0.657 55.138 55.803 -0.013 0.000 0.799 11 Q CB 1.975 30.706 28.738 -0.011 0.000 1.445 11 Q HN -0.044 nan 8.270 nan 0.000 0.411 12 D N 0.527 120.926 120.400 -0.003 0.000 2.133 12 D HA -0.175 4.461 4.640 -0.006 0.000 0.195 12 D C 1.742 178.044 176.300 0.003 0.000 0.997 12 D CA 2.212 56.213 54.000 0.002 0.000 0.840 12 D CB -0.169 40.633 40.800 0.004 0.000 0.947 12 D HN 0.572 nan 8.370 nan 0.000 0.452 13 S N 0.227 115.928 115.700 0.000 0.000 2.537 13 S HA -0.123 4.344 4.470 -0.006 0.000 0.240 13 S C 1.192 175.793 174.600 0.001 0.000 0.981 13 S CA 0.677 58.877 58.200 0.001 0.000 0.948 13 S CB -0.036 63.164 63.200 -0.000 0.000 0.759 13 S HN 0.048 nan 8.310 nan 0.000 0.531 14 D N 0.897 121.297 120.400 -0.001 0.000 2.312 14 D HA 0.119 4.756 4.640 -0.006 0.000 0.211 14 D C 0.567 176.870 176.300 0.006 0.000 0.964 14 D CA 0.223 54.222 54.000 -0.001 0.000 0.877 14 D CB -0.298 40.497 40.800 -0.008 0.000 0.924 14 D HN 0.426 nan 8.370 nan 0.000 0.515 15 c N 0.448 119.054 118.600 0.010 0.000 2.335 15 c HA 0.439 5.006 4.570 -0.006 0.000 0.363 15 c C 1.013 175.112 174.090 0.015 0.000 1.198 15 c CA -1.039 55.301 56.329 0.017 0.000 2.279 15 c CB 0.803 43.326 42.510 0.022 0.000 2.334 15 c HN 0.127 nan 8.230 nan 0.000 0.559 16 L N 1.689 122.923 121.223 0.019 0.000 2.479 16 L HA 0.387 4.724 4.340 -0.006 0.000 0.248 16 L C 0.959 177.836 176.870 0.013 0.000 1.205 16 L CA -0.292 54.557 54.840 0.015 0.000 0.817 16 L CB -0.003 42.065 42.059 0.016 0.000 1.162 16 L HN 0.822 nan 8.230 nan 0.000 0.486 17 A N 0.574 123.400 122.820 0.010 0.000 2.546 17 A HA 0.379 4.696 4.320 -0.006 0.000 0.243 17 A C 1.116 178.706 177.584 0.009 0.000 1.063 17 A CA 0.605 52.647 52.037 0.009 0.000 0.757 17 A CB -0.540 18.464 19.000 0.007 0.000 0.991 17 A HN 1.098 nan 8.150 nan 0.000 0.503 18 G N 0.624 109.429 108.800 0.009 0.000 2.175 18 G HA2 -0.221 3.736 3.960 -0.006 0.000 0.244 18 G HA3 -0.221 3.736 3.960 -0.006 0.000 0.244 18 G C 0.228 175.135 174.900 0.012 0.000 0.982 18 G CA 0.184 45.290 45.100 0.009 0.000 0.641 18 G HN 1.274 nan 8.290 nan 0.000 0.527 19 c N -0.138 118.471 118.600 0.014 0.000 2.595 19 c HA 0.946 5.513 4.570 -0.006 0.000 0.338 19 c C 0.675 174.775 174.090 0.018 0.000 1.219 19 c CA -0.295 56.045 56.329 0.019 0.000 1.811 19 c CB 1.521 44.046 42.510 0.025 0.000 2.313 19 c HN 1.133 nan 8.230 nan 0.000 0.499 20 V N -1.248 118.679 119.914 0.022 0.000 3.141 20 V HA 0.678 4.794 4.120 -0.006 0.000 0.312 20 V C -0.447 175.663 176.094 0.026 0.000 1.157 20 V CA -0.766 61.545 62.300 0.019 0.000 1.041 20 V CB 1.163 32.996 31.823 0.016 0.000 1.071 20 V HN 1.010 nan 8.190 nan 0.000 0.441 21 c N 2.500 121.111 118.600 0.018 0.000 2.322 21 c HA 0.761 5.327 4.570 -0.006 0.000 0.343 21 c C 1.161 175.265 174.090 0.022 0.000 1.190 21 c CA 0.428 56.767 56.329 0.017 0.000 1.704 21 c CB -1.256 41.253 42.510 -0.001 0.000 2.293 21 c HN 1.323 nan 8.230 nan 0.000 0.523 22 G N 6.666 115.493 108.800 0.044 0.000 2.616 22 G HA2 0.383 4.340 3.960 -0.006 0.000 0.268 22 G HA3 0.383 4.340 3.960 -0.006 0.000 0.268 22 G C -1.094 173.830 174.900 0.039 0.000 1.213 22 G CA -0.566 44.563 45.100 0.047 0.000 0.926 22 G HN 0.530 nan 8.290 nan 0.000 0.523 23 P HA -0.174 nan 4.420 nan 0.000 0.217 23 P C 1.616 178.938 177.300 0.037 0.000 1.158 23 P CA 2.056 65.174 63.100 0.030 0.000 0.887 23 P CB -0.166 31.552 31.700 0.031 0.000 0.792 24 N N -1.163 117.582 118.700 0.077 0.000 2.449 24 N HA 0.226 4.962 4.740 -0.006 0.000 0.191 24 N C 1.303 176.848 175.510 0.057 0.000 1.161 24 N CA 0.808 53.926 53.050 0.113 0.000 0.863 24 N CB -0.974 37.634 38.487 0.201 0.000 0.980 24 N HN 0.342 nan 8.380 nan 0.000 0.458 25 G N -1.454 107.330 108.800 -0.027 0.000 2.136 25 G HA2 -0.170 3.787 3.960 -0.006 0.000 0.242 25 G HA3 -0.170 3.787 3.960 -0.006 0.000 0.242 25 G C -0.112 174.543 174.900 -0.408 0.000 0.989 25 G CA 0.220 45.202 45.100 -0.196 0.000 0.682 25 G HN 0.539 nan 8.290 nan 0.000 0.522 26 F N -0.462 119.488 119.950 -0.000 0.000 2.561 26 F HA 0.588 5.115 4.527 -0.000 0.000 0.321 26 F C 1.204 177.004 175.800 -0.000 0.000 1.065 26 F CA -1.000 57.000 58.000 -0.000 0.000 0.934 26 F CB 1.461 40.461 39.000 -0.000 0.000 1.215 26 F HN 0.124 nan 8.300 nan 0.000 0.471 27 c N 1.990 120.712 118.600 0.204 0.000 2.653 27 c HA 0.649 5.215 4.570 -0.006 0.000 0.421 27 c C 0.797 174.951 174.090 0.107 0.000 1.334 27 c CA -0.132 56.267 56.329 0.115 0.000 1.885 27 c CB -0.870 41.692 42.510 0.086 0.000 2.645 27 c HN 0.937 nan 8.230 nan 0.000 0.601 28 G N 1.775 110.617 108.800 0.069 0.000 2.645 28 G HA2 0.529 4.485 3.960 -0.006 0.000 0.292 28 G HA3 0.529 4.485 3.960 -0.006 0.000 0.292 28 G C -1.179 173.740 174.900 0.031 0.000 1.415 28 G CA -0.335 44.794 45.100 0.048 0.000 0.785 28 G HN 0.642 nan 8.290 nan 0.000 0.483 29 S N 1.439 117.152 115.700 0.022 0.000 2.562 29 S HA 0.432 4.899 4.470 -0.006 0.000 0.281 29 S C -1.936 172.674 174.600 0.016 0.000 1.333 29 S CA -0.404 57.806 58.200 0.016 0.000 1.052 29 S CB 0.926 64.132 63.200 0.010 0.000 0.884 29 S HN 0.389 nan 8.310 nan 0.000 0.506 30 P HA 0.249 nan 4.420 nan 0.000 0.267 30 P C 0.051 177.358 177.300 0.011 0.000 1.201 30 P CA 0.429 63.537 63.100 0.012 0.000 0.775 30 P CB 0.131 31.836 31.700 0.010 0.000 0.854 31 A N 0.000 122.826 122.820 0.011 0.000 2.254 31 A HA 0.000 4.317 4.320 -0.006 0.000 0.244 31 A CA 0.000 52.043 52.037 0.010 0.000 0.836 31 A CB 0.000 19.004 19.000 0.007 0.000 0.831 31 A HN 0.000 nan 8.150 nan 0.000 0.486