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 1wt8_2_A DATA FIRST_RESID 1 DATA SEQUENCE TPYPVNcKTD RDcVMcGLGI ScKNGYcQGc T 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 T HA 0.000 4.283 4.350 -0.112 0.000 0.228 1 T C 0.000 174.488 174.700 -0.354 0.000 1.109 1 T CA 0.000 62.008 62.100 -0.153 0.000 1.349 1 T CB 0.000 68.801 68.868 -0.112 0.000 0.612 2 P HA 0.192 3.987 4.420 -1.043 0.000 0.238 2 P C -1.356 175.663 177.300 -0.469 0.000 1.729 2 P CA -0.449 62.302 63.100 -0.583 0.000 1.055 2 P CB -2.017 29.553 31.700 -0.215 0.000 1.980 3 Y N -1.908 118.423 120.300 0.051 0.000 3.036 3 Y HA -0.397 4.125 4.550 -0.047 0.000 0.215 3 Y C -1.464 174.336 175.900 -0.167 0.000 1.214 3 Y CA -1.855 56.236 58.100 -0.015 0.000 0.797 3 Y CB -1.904 36.566 38.460 0.017 0.000 1.223 3 Y HN 0.181 7.700 8.280 -1.179 0.054 0.372 4 P HA 0.003 3.169 4.420 -2.090 0.000 0.235 4 P C -1.149 175.791 177.300 -0.600 0.000 1.765 4 P CA -0.256 62.337 63.100 -0.844 0.000 1.034 4 P CB -1.536 29.901 31.700 -0.438 0.000 1.984 5 V N 0.606 120.235 119.914 -0.475 0.000 2.382 5 V HA -0.238 3.794 4.120 -0.146 0.000 0.250 5 V C -0.971 175.002 176.094 -0.203 0.000 1.069 5 V CA -0.212 61.966 62.300 -0.203 0.000 1.130 5 V CB -1.372 30.426 31.823 -0.042 0.000 1.165 5 V HN 0.064 7.951 8.190 -0.423 0.049 0.483 6 N N 6.180 124.778 118.700 -0.170 0.000 2.463 6 N HA 0.536 5.344 4.740 -0.185 -0.179 0.270 6 N C -0.414 175.071 175.510 -0.042 0.000 1.205 6 N CA -0.333 52.637 53.050 -0.133 0.000 0.974 6 N CB 2.910 41.329 38.487 -0.113 0.000 1.197 6 N HN -0.493 7.797 8.380 -0.150 0.000 0.504 7 c N 0.936 119.532 118.600 -0.006 0.000 2.607 7 c HA 0.310 5.005 4.570 0.005 -0.122 0.350 7 c C -0.649 173.453 174.090 0.020 0.000 1.101 7 c CA -2.310 54.028 56.329 0.015 0.000 1.282 7 c CB 1.598 44.129 42.510 0.036 0.000 1.825 7 c HN 0.352 8.579 8.230 -0.006 0.000 0.460 8 K N 5.012 125.418 120.400 0.011 0.000 2.148 8 K HA -0.182 4.148 4.320 0.016 0.000 0.204 8 K C 0.181 176.791 176.600 0.016 0.000 1.050 8 K CA 2.293 58.588 56.287 0.013 0.000 0.942 8 K CB 0.559 33.063 32.500 0.007 0.000 0.724 8 K HN 0.856 9.542 8.250 0.005 -0.432 0.446 9 T N -6.059 108.505 114.554 0.017 0.000 2.654 9 T HA 0.068 4.430 4.350 0.021 0.000 0.303 9 T C -0.495 174.215 174.700 0.018 0.000 1.656 9 T CA -1.261 60.850 62.100 0.017 0.000 0.971 9 T CB 1.781 70.657 68.868 0.013 0.000 1.811 9 T HN -0.662 7.567 8.240 0.015 0.020 0.483 10 D N 3.330 123.740 120.400 0.017 0.000 2.104 10 D HA -0.251 4.401 4.640 0.020 0.000 0.194 10 D C 1.797 178.104 176.300 0.012 0.000 0.994 10 D CA 3.834 57.844 54.000 0.016 0.000 0.830 10 D CB -0.200 40.609 40.800 0.014 0.000 0.959 10 D HN 0.323 8.703 8.370 0.016 0.000 0.452 11 R N -1.123 119.382 120.500 0.009 0.000 2.154 11 R HA -0.318 4.025 4.340 0.006 0.000 0.248 11 R C 1.750 178.053 176.300 0.005 0.000 1.155 11 R CA 2.812 58.916 56.100 0.006 0.000 0.979 11 R CB -0.497 29.806 30.300 0.005 0.000 0.869 11 R HN -0.118 8.158 8.270 0.010 0.000 0.452 12 D N -2.172 118.231 120.400 0.006 0.000 2.378 12 D HA -0.065 4.575 4.640 0.001 0.000 0.222 12 D C 0.128 176.428 176.300 0.000 0.000 0.980 12 D CA 2.113 56.114 54.000 0.002 0.000 0.907 12 D CB 0.251 41.053 40.800 0.003 0.000 0.899 12 D HN 0.004 8.194 8.370 0.009 0.185 0.527 13 c N -4.768 113.834 118.600 0.004 0.000 3.657 13 c HA 0.292 4.862 4.570 -0.002 0.000 0.291 13 c C 1.098 175.190 174.090 0.004 0.000 1.572 13 c CA -1.196 55.135 56.329 0.003 0.000 1.818 13 c CB -0.076 42.440 42.510 0.010 0.000 2.903 13 c HN 0.006 8.068 8.230 0.007 0.173 0.632 14 V N 4.826 124.743 119.914 0.004 0.000 2.311 14 V HA -0.466 3.941 4.120 0.004 -0.285 0.256 14 V C 0.889 176.984 176.094 0.001 0.000 1.077 14 V CA 4.576 66.878 62.300 0.003 0.000 1.067 14 V CB 0.576 32.400 31.823 0.002 0.000 0.659 14 V HN -0.578 7.491 8.190 0.004 0.124 0.451 15 M N -4.433 115.166 119.600 -0.001 0.000 2.346 15 M HA -0.354 4.124 4.480 -0.003 0.000 0.263 15 M C 0.978 177.276 176.300 -0.004 0.000 1.064 15 M CA 2.857 58.155 55.300 -0.003 0.000 1.083 15 M CB -0.993 31.604 32.600 -0.004 0.000 1.399 15 M HN -0.058 8.197 8.290 -0.001 0.034 0.435 16 c N -1.459 117.139 118.600 -0.003 0.000 2.432 16 c HA -0.200 4.366 4.570 -0.007 0.000 0.282 16 c C 0.773 174.860 174.090 -0.005 0.000 1.388 16 c CA 0.989 57.316 56.329 -0.004 0.000 1.777 16 c CB -1.462 41.047 42.510 -0.001 0.000 1.882 16 c HN 0.068 8.112 8.230 -0.001 0.186 0.520 17 G N -1.197 107.601 108.800 -0.003 0.000 3.594 17 G HA2 -0.063 3.895 3.960 -0.004 0.000 0.107 17 G HA3 -0.063 3.895 3.960 -0.004 0.000 0.107 17 G C -1.655 173.245 174.900 -0.001 0.000 1.307 17 G CA 0.741 45.839 45.100 -0.003 0.000 1.089 17 G HN 0.080 8.213 8.290 -0.001 0.156 0.364 18 L N 1.302 122.525 121.223 0.000 0.000 3.361 18 L HA 0.446 4.786 4.340 0.001 0.000 0.187 18 L C 1.171 178.043 176.870 0.003 0.000 1.335 18 L CA -0.029 54.812 54.840 0.001 0.000 1.736 18 L CB 0.469 42.528 42.059 0.001 0.000 1.878 18 L HN -0.283 7.948 8.230 0.000 0.000 0.899 19 G N -1.712 107.090 108.800 0.004 0.000 2.551 19 G HA2 -0.115 3.849 3.960 0.006 0.000 0.214 19 G HA3 -0.115 3.849 3.960 0.007 0.000 0.214 19 G C -0.432 174.473 174.900 0.009 0.000 1.250 19 G CA 1.209 46.313 45.100 0.007 0.000 0.825 19 G HN -0.051 8.242 8.290 0.004 0.000 0.549 20 I N 0.509 121.085 120.570 0.011 0.000 7.277 20 I HA -0.367 3.983 4.170 0.018 -0.169 0.126 20 I C -1.012 175.118 176.117 0.022 0.000 1.720 20 I CA -0.377 60.933 61.300 0.016 0.000 2.268 20 I CB -2.473 35.534 38.000 0.013 0.000 3.404 20 I HN -0.015 8.200 8.210 0.009 0.000 0.234 21 S N -0.183 115.531 115.700 0.023 0.000 2.632 21 S HA 0.004 4.608 4.470 0.022 -0.121 0.267 21 S C -1.367 173.255 174.600 0.037 0.000 1.276 21 S CA -0.798 57.417 58.200 0.025 0.000 0.998 21 S CB 1.415 64.627 63.200 0.020 0.000 0.953 21 S HN -0.111 8.212 8.310 0.021 0.000 0.547 22 c N 2.861 121.483 118.600 0.037 0.000 2.273 22 c HA 0.253 5.002 4.570 0.067 -0.139 0.328 22 c C 0.026 174.145 174.090 0.047 0.000 1.275 22 c CA -1.167 55.192 56.329 0.050 0.000 1.704 22 c CB -0.534 42.001 42.510 0.042 0.000 2.326 22 c HN 0.660 9.401 8.230 0.029 -0.494 0.517 23 K N 7.745 128.181 120.400 0.061 0.000 2.172 23 K HA 0.120 4.459 4.320 0.032 0.000 0.276 23 K C -0.309 176.329 176.600 0.064 0.000 1.013 23 K CA -1.189 55.126 56.287 0.047 0.000 0.913 23 K CB 1.408 33.927 32.500 0.032 0.000 1.055 23 K HN 0.531 8.834 8.250 0.087 0.000 0.461 24 N N 3.005 121.733 118.700 0.046 0.000 2.300 24 N HA -0.425 4.343 4.740 0.046 0.000 0.289 24 N C -0.170 175.387 175.510 0.078 0.000 1.226 24 N CA 1.714 54.794 53.050 0.050 0.000 1.153 24 N CB -1.812 36.693 38.487 0.031 0.000 1.465 24 N HN 0.559 8.958 8.380 0.032 0.000 0.490 25 G N -2.193 106.676 108.800 0.115 0.000 4.220 25 G HA2 -0.205 3.836 3.960 0.136 0.000 0.197 25 G HA3 -0.205 3.901 3.960 0.245 0.000 0.197 25 G C -2.245 172.808 174.900 0.256 0.000 1.518 25 G CA 0.433 45.647 45.100 0.191 0.000 0.955 25 G HN 0.182 8.473 8.290 0.107 0.063 0.353 26 Y N 1.695 122.004 120.300 0.016 0.000 2.409 26 Y HA 0.720 5.468 4.550 0.026 -0.182 0.343 26 Y C -1.041 174.872 175.900 0.021 0.000 0.973 26 Y CA -0.985 57.129 58.100 0.023 0.000 1.064 26 Y CB 2.969 41.447 38.460 0.029 0.000 1.207 26 Y HN -0.029 8.425 8.280 0.290 0.000 0.452 27 c N 2.292 120.990 118.600 0.162 0.000 2.480 27 c HA 0.438 5.224 4.570 0.099 -0.157 0.358 27 c C -0.138 174.028 174.090 0.126 0.000 1.309 27 c CA -0.644 55.751 56.329 0.109 0.000 2.465 27 c CB 1.079 43.623 42.510 0.057 0.000 2.379 27 c HN 0.731 9.025 8.230 0.106 0.000 0.642 28 Q N 0.495 120.343 119.800 0.080 0.000 2.327 28 Q HA 0.208 4.601 4.340 0.088 0.000 0.270 28 Q C 0.127 176.153 176.000 0.042 0.000 1.022 28 Q CA -0.869 54.974 55.803 0.067 0.000 0.773 28 Q CB 1.492 30.260 28.738 0.049 0.000 1.251 28 Q HN 0.534 8.841 8.270 0.062 0.000 0.457 29 G N 2.647 111.469 108.800 0.037 0.000 2.184 29 G HA2 -0.342 3.708 3.960 0.010 0.000 0.206 29 G HA3 -0.342 3.626 3.960 0.013 0.000 0.206 29 G C 0.089 174.992 174.900 0.005 0.000 0.995 29 G CA 0.254 45.363 45.100 0.015 0.000 0.651 29 G HN 0.448 8.768 8.290 0.050 0.000 0.511 30 c N -1.303 117.303 118.600 0.010 0.000 2.403 30 c HA -0.168 4.400 4.570 -0.003 0.000 0.277 30 c C -0.376 173.698 174.090 -0.026 0.000 1.248 30 c CA 1.639 57.965 56.329 -0.004 0.000 1.762 30 c CB -1.816 40.695 42.510 0.002 0.000 2.014 30 c HN 0.178 8.424 8.230 0.028 0.000 0.486 31 T N 0.000 114.528 114.554 -0.043 0.000 3.816 31 T HA 0.000 4.315 4.350 -0.059 0.000 0.228 31 T CA 0.000 62.056 62.100 -0.073 0.000 1.349 31 T CB 0.000 68.784 68.868 -0.140 0.000 0.612 31 T HN 0.000 8.199 8.240 -0.026 0.026 0.658