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 1cwx_4_A DATA FIRST_RESID 1 DATA SEQUENCE STNPKPQRKT KRNTNRRPQD VKFPGGGQIV GGVYLLPRRG PRLG 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 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 1 S C 0.000 174.600 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 2 T N 0.681 115.235 114.554 -0.001 0.000 3.646 2 T HA 0.057 4.407 4.350 -0.001 0.000 0.213 2 T C -0.655 174.044 174.700 -0.001 0.000 0.860 2 T CA 0.094 62.193 62.100 -0.001 0.000 1.045 2 T CB -0.147 68.720 68.868 -0.001 0.000 1.057 2 T HN -0.179 8.061 8.240 -0.001 0.000 0.340 3 N N 3.666 122.365 118.700 -0.001 0.000 2.329 3 N HA 0.063 4.802 4.740 -0.001 0.000 0.237 3 N C -0.487 175.023 175.510 -0.001 0.000 1.258 3 N CA -0.403 52.646 53.050 -0.001 0.000 0.866 3 N CB 0.279 38.765 38.487 -0.001 0.000 1.102 3 N HN -0.140 8.239 8.380 -0.001 0.000 0.440 4 P HA -0.059 4.360 4.420 -0.001 0.000 0.245 4 P C -1.325 175.975 177.300 -0.001 0.000 1.212 4 P CA 0.279 63.379 63.100 -0.001 0.000 0.774 4 P CB 0.666 32.365 31.700 -0.002 0.000 0.999 5 K N -1.709 118.690 120.400 -0.001 0.000 4.854 5 K HA -0.144 4.175 4.320 -0.001 0.000 0.338 5 K C -2.113 174.487 176.600 -0.002 0.000 1.013 5 K CA -0.143 56.143 56.287 -0.001 0.000 1.072 5 K CB -1.374 31.126 32.500 -0.001 0.000 1.642 5 K HN -0.177 7.993 8.250 -0.001 0.079 0.426 6 P HA 0.183 4.601 4.420 -0.002 0.000 0.281 6 P C -0.001 177.298 177.300 -0.002 0.000 1.252 6 P CA -0.456 62.643 63.100 -0.002 0.000 0.778 6 P CB 0.521 32.220 31.700 -0.002 0.000 0.895 7 Q N 3.041 122.840 119.800 -0.002 0.000 1.775 7 Q HA -0.026 4.313 4.340 -0.002 0.000 0.303 7 Q C 0.257 176.255 176.000 -0.002 0.000 0.954 7 Q CA 1.197 56.999 55.803 -0.002 0.000 0.883 7 Q CB 0.493 29.230 28.738 -0.002 0.000 0.916 7 Q HN 0.324 8.592 8.270 -0.002 0.000 0.427 8 R N -1.147 119.352 120.500 -0.002 0.000 3.146 8 R HA 0.049 4.387 4.340 -0.002 0.000 0.283 8 R C -1.500 174.798 176.300 -0.003 0.000 1.375 8 R CA 0.184 56.282 56.100 -0.002 0.000 1.029 8 R CB 0.794 31.093 30.300 -0.002 0.000 1.375 8 R HN -0.023 8.245 8.270 -0.002 0.000 0.380 9 K N 3.299 123.697 120.400 -0.003 0.000 2.928 9 K HA 0.326 4.644 4.320 -0.004 0.000 0.279 9 K C -1.471 175.126 176.600 -0.004 0.000 2.573 9 K CA 0.489 56.774 56.287 -0.004 0.000 1.413 9 K CB 1.212 33.710 32.500 -0.004 0.000 2.824 9 K HN 0.390 8.638 8.250 -0.003 0.000 0.352 10 T N -1.138 113.414 114.554 -0.004 0.000 2.672 10 T HA 0.020 4.368 4.350 -0.004 0.000 0.302 10 T C -1.420 173.278 174.700 -0.005 0.000 1.863 10 T CA -0.662 61.435 62.100 -0.004 0.000 0.979 10 T CB 0.466 69.332 68.868 -0.005 0.000 1.905 10 T HN -0.406 7.832 8.240 -0.004 0.000 0.507 11 K N 0.702 121.099 120.400 -0.005 0.000 2.185 11 K HA 0.018 4.335 4.320 -0.004 0.000 0.245 11 K C -0.397 176.200 176.600 -0.005 0.000 1.035 11 K CA 0.405 56.689 56.287 -0.005 0.000 0.847 11 K CB 0.497 32.994 32.500 -0.005 0.000 1.056 11 K HN 0.020 8.268 8.250 -0.005 0.000 0.518 12 R N -0.347 120.150 120.500 -0.005 0.000 2.912 12 R HA 0.031 4.367 4.340 -0.007 0.000 0.278 12 R C -0.887 175.410 176.300 -0.006 0.000 1.533 12 R CA 0.021 56.117 56.100 -0.006 0.000 1.061 12 R CB 0.574 30.870 30.300 -0.006 0.000 1.313 12 R HN 0.323 8.590 8.270 -0.005 0.000 0.443 13 N N 2.629 121.324 118.700 -0.007 0.000 2.724 13 N HA 0.062 4.798 4.740 -0.006 0.000 0.226 13 N C -0.181 175.324 175.510 -0.008 0.000 1.030 13 N CA 1.031 54.076 53.050 -0.007 0.000 1.038 13 N CB 0.657 39.140 38.487 -0.007 0.000 1.475 13 N HN 0.205 8.580 8.380 -0.008 0.000 0.472 14 T N 2.311 116.859 114.554 -0.010 0.000 3.198 14 T HA 0.101 4.445 4.350 -0.011 0.000 0.352 14 T C -1.330 173.361 174.700 -0.015 0.000 1.197 14 T CA -0.154 61.938 62.100 -0.012 0.000 1.427 14 T CB -0.074 68.786 68.868 -0.013 0.000 0.983 14 T HN -0.415 7.819 8.240 -0.011 0.000 0.560 15 N N 5.697 124.388 118.700 -0.014 0.000 2.328 15 N HA -0.278 4.453 4.740 -0.015 0.000 0.290 15 N C 0.077 175.575 175.510 -0.021 0.000 1.355 15 N CA 0.591 53.631 53.050 -0.016 0.000 1.009 15 N CB -0.164 38.315 38.487 -0.013 0.000 1.426 15 N HN 0.213 8.586 8.380 -0.012 0.000 0.488 16 R N 3.565 124.050 120.500 -0.025 0.000 2.584 16 R HA -0.119 4.200 4.340 -0.035 0.000 0.253 16 R C 0.369 176.646 176.300 -0.038 0.000 1.251 16 R CA 0.547 56.627 56.100 -0.034 0.000 1.129 16 R CB 0.799 31.076 30.300 -0.038 0.000 1.239 16 R HN -0.084 8.172 8.270 -0.023 0.000 0.595 17 R N -2.997 117.472 120.500 -0.052 0.000 1.703 17 R HA -0.111 4.190 4.340 -0.065 0.000 0.201 17 R C -1.574 174.685 176.300 -0.068 0.000 0.717 17 R CA 1.627 57.693 56.100 -0.057 0.000 1.744 17 R CB -2.484 27.793 30.300 -0.038 0.000 1.121 17 R HN 0.535 8.768 8.270 -0.062 0.000 0.550 18 P HA -0.004 4.388 4.420 -0.048 0.000 0.222 18 P C 0.021 177.280 177.300 -0.068 0.000 1.157 18 P CA 1.533 64.603 63.100 -0.050 0.000 0.816 18 P CB -0.235 31.447 31.700 -0.029 0.000 0.813 19 Q N -1.145 118.613 119.800 -0.070 0.000 2.414 19 Q HA -0.060 4.242 4.340 -0.065 0.000 0.286 19 Q C -1.125 174.802 176.000 -0.123 0.000 0.941 19 Q CA 0.420 56.178 55.803 -0.076 0.000 0.951 19 Q CB -1.327 27.380 28.738 -0.052 0.000 1.188 19 Q HN 0.181 8.389 8.270 -0.060 0.027 0.418 20 D N -3.005 117.280 120.400 -0.191 0.000 1.847 20 D HA 0.016 4.471 4.640 -0.308 0.000 0.433 20 D C 0.932 176.860 176.300 -0.620 0.000 1.046 20 D CA 1.727 55.533 54.000 -0.323 0.000 1.009 20 D CB 1.927 42.589 40.800 -0.231 0.000 1.834 20 D HN -0.400 7.734 8.370 -0.172 0.133 0.542 21 V N 0.639 120.298 119.914 -0.424 0.000 3.510 21 V HA -0.256 3.388 4.120 -0.793 0.000 0.270 21 V C -0.325 175.610 176.094 -0.264 0.000 1.201 21 V CA 1.655 63.689 62.300 -0.443 0.000 1.166 21 V CB -0.171 31.581 31.823 -0.118 0.000 0.825 21 V HN -0.662 7.378 8.190 -0.250 0.000 0.484 22 K N -5.577 114.681 120.400 -0.236 0.000 2.373 22 K HA 0.074 4.563 4.320 0.282 0.000 0.202 22 K C -0.466 176.257 176.600 0.205 0.000 1.025 22 K CA -1.358 54.988 56.287 0.099 0.000 1.115 22 K CB -0.305 32.220 32.500 0.041 0.000 0.858 22 K HN -0.666 7.296 8.250 -0.320 0.096 0.525 23 F N -1.627 118.347 119.950 0.040 0.000 2.635 23 F HA -0.347 4.197 4.527 0.028 0.000 0.228 23 F C -1.489 174.327 175.800 0.027 0.000 1.029 23 F CA 0.090 58.111 58.000 0.036 0.000 0.907 23 F CB -2.144 36.886 39.000 0.050 0.000 0.893 23 F HN -0.255 7.147 8.300 -1.177 0.192 0.845 24 P HA -0.008 4.436 4.420 0.041 0.000 0.245 24 P C 0.569 177.890 177.300 0.036 0.000 1.212 24 P CA 0.359 63.471 63.100 0.020 0.000 0.774 24 P CB -0.160 31.521 31.700 -0.032 0.000 0.999 25 G N -1.967 106.870 108.800 0.060 0.000 2.499 25 G HA2 -0.249 3.732 3.960 0.034 0.000 0.221 25 G HA3 -0.249 3.755 3.960 0.074 0.000 0.221 25 G C 0.210 175.139 174.900 0.049 0.000 1.109 25 G CA 0.428 45.561 45.100 0.055 0.000 0.749 25 G HN 0.170 8.424 8.290 0.088 0.088 0.568 26 G N -1.449 107.386 108.800 0.058 0.000 2.330 26 G HA2 -0.173 3.810 3.960 0.038 0.000 0.125 26 G HA3 -0.173 3.807 3.960 0.033 0.000 0.125 26 G C -0.675 174.252 174.900 0.045 0.000 1.060 26 G CA -0.409 44.717 45.100 0.043 0.000 0.743 26 G HN -0.652 7.635 8.290 0.077 0.049 0.480 27 G N -0.687 108.151 108.800 0.063 0.000 2.560 27 G HA2 0.120 4.099 3.960 0.031 0.000 0.212 27 G HA3 0.120 4.113 3.960 0.056 0.000 0.212 27 G C -0.397 174.528 174.900 0.041 0.000 2.038 27 G CA 0.821 45.950 45.100 0.048 0.000 0.728 27 G HN -0.457 7.884 8.290 0.085 0.000 0.784 28 Q N -1.506 118.325 119.800 0.052 0.000 2.330 28 Q HA 0.116 4.472 4.340 0.027 0.000 0.254 28 Q C 0.228 176.276 176.000 0.079 0.000 0.777 28 Q CA -0.072 55.752 55.803 0.034 0.000 0.972 28 Q CB 2.137 30.864 28.738 -0.018 0.000 1.236 28 Q HN 0.219 8.532 8.270 0.072 0.000 0.508 29 I N -7.660 113.001 120.570 0.150 0.000 5.420 29 I HA -0.216 4.278 4.170 0.493 -0.028 0.141 29 I C -1.254 175.034 176.117 0.284 0.000 1.812 29 I CA 1.118 62.591 61.300 0.288 0.000 1.794 29 I CB -1.776 36.349 38.000 0.207 0.000 3.334 29 I HN -0.164 8.130 8.210 0.141 0.000 0.181 30 V N -2.323 117.646 119.914 0.092 0.000 3.421 30 V HA 0.051 4.370 4.120 0.331 0.000 0.316 30 V C -0.079 175.650 176.094 -0.609 0.000 1.347 30 V CA -0.282 61.965 62.300 -0.088 0.000 1.183 30 V CB -0.999 30.680 31.823 -0.239 0.000 1.092 30 V HN -0.122 7.971 8.190 0.024 0.112 0.433 31 G N -2.411 106.313 108.800 -0.128 0.000 2.695 31 G HA2 0.206 3.983 3.960 -0.305 0.000 0.205 31 G HA3 0.206 4.046 3.960 -0.201 0.000 0.205 31 G C -0.006 174.792 174.900 -0.169 0.000 1.068 31 G CA 0.400 45.409 45.100 -0.151 0.000 0.842 31 G HN -0.438 7.760 8.290 0.001 0.093 0.628 32 G N -0.275 108.047 108.800 -0.796 0.000 2.494 32 G HA2 0.058 3.264 3.960 -1.257 0.000 0.216 32 G HA3 0.058 0.483 3.960 -5.893 0.000 0.216 32 G C 0.210 174.431 174.900 -1.131 0.000 1.140 32 G CA 0.941 44.667 45.100 -2.290 0.000 0.801 32 G HN -0.154 7.797 8.290 -0.565 0.000 0.536 33 V N -0.747 118.988 119.914 -0.298 0.000 3.305 33 V HA -0.140 4.005 4.120 0.041 0.000 0.269 33 V C 0.452 176.154 176.094 -0.653 0.000 1.157 33 V CA 1.989 64.152 62.300 -0.229 0.000 1.157 33 V CB -0.215 31.432 31.823 -0.294 0.000 0.772 33 V HN -0.127 8.013 8.190 -0.041 0.025 0.498 34 Y N -4.140 116.059 120.300 -0.168 0.000 2.462 34 Y HA 0.055 4.564 4.550 -0.069 0.000 0.253 34 Y C 0.506 176.322 175.900 -0.139 0.000 1.095 34 Y CA 1.010 59.037 58.100 -0.120 0.000 1.283 34 Y CB -0.209 38.180 38.460 -0.118 0.000 1.138 34 Y HN -0.450 7.752 8.280 0.088 0.130 0.522 35 L N -2.090 119.071 121.223 -0.102 0.000 2.611 35 L HA -0.085 4.222 4.340 -0.056 0.000 0.229 35 L C 0.409 177.243 176.870 -0.060 0.000 1.137 35 L CA 0.865 55.641 54.840 -0.108 0.000 0.901 35 L CB -0.641 41.290 42.059 -0.214 0.000 1.098 35 L HN -0.754 7.202 8.230 -0.217 0.144 0.456 36 L N -1.992 119.196 121.223 -0.059 0.000 2.068 36 L HA -0.068 4.289 4.340 0.030 0.000 0.204 36 L C -0.012 176.849 176.870 -0.014 0.000 1.076 36 L CA 2.171 57.004 54.840 -0.011 0.000 0.753 36 L CB -2.109 39.938 42.059 -0.020 0.000 0.910 36 L HN -0.440 7.624 8.230 -0.102 0.105 0.439 37 P HA -0.034 4.377 4.420 -0.014 0.000 0.199 37 P C 0.033 177.328 177.300 -0.007 0.000 1.059 37 P CA 0.623 63.713 63.100 -0.017 0.000 0.723 37 P CB 0.030 31.717 31.700 -0.021 0.000 0.680 38 R N -0.089 120.408 120.500 -0.005 0.000 1.654 38 R HA 0.054 4.393 4.340 -0.001 0.000 0.124 38 R C 1.420 177.718 176.300 -0.003 0.000 1.833 38 R CA 0.271 56.370 56.100 -0.002 0.000 1.809 38 R CB -0.305 29.995 30.300 0.001 0.000 1.113 38 R HN 0.112 8.380 8.270 -0.003 0.000 0.531 39 R N -1.294 119.205 120.500 -0.002 0.000 2.307 39 R HA 0.047 4.381 4.340 -0.010 0.000 0.200 39 R C -0.430 175.867 176.300 -0.004 0.000 0.893 39 R CA -0.150 55.947 56.100 -0.006 0.000 1.042 39 R CB 1.176 31.472 30.300 -0.006 0.000 1.059 39 R HN 0.029 8.299 8.270 0.001 0.000 0.530 40 G N 0.735 109.542 108.800 0.012 0.000 2.943 40 G HA2 -0.150 3.958 3.960 0.079 0.000 0.250 40 G HA3 -0.150 3.807 3.960 0.036 0.025 0.250 40 G C -2.460 172.456 174.900 0.026 0.000 0.996 40 G CA -0.656 44.469 45.100 0.042 0.000 1.248 40 G HN -0.204 8.092 8.290 0.012 0.000 0.589 41 P HA 0.210 4.633 4.420 0.005 0.000 0.276 41 P C -0.985 176.326 177.300 0.018 0.000 1.244 41 P CA -1.010 62.101 63.100 0.017 0.000 0.801 41 P CB 0.995 32.705 31.700 0.018 0.000 1.006 42 R N 0.577 121.078 120.500 0.001 0.000 2.233 42 R HA 0.117 4.450 4.340 -0.012 0.000 0.334 42 R C -0.287 176.014 176.300 0.002 0.000 1.037 42 R CA -0.297 55.798 56.100 -0.009 0.000 0.920 42 R CB -0.274 30.011 30.300 -0.025 0.000 1.137 42 R HN 0.183 8.452 8.270 -0.003 0.000 0.492 43 L N 5.229 126.461 121.223 0.014 0.000 2.825 43 L HA 0.276 4.621 4.340 0.009 0.000 0.236 43 L C 0.902 177.780 176.870 0.014 0.000 1.301 43 L CA 0.068 54.917 54.840 0.015 0.000 0.977 43 L CB -0.350 41.724 42.059 0.024 0.000 1.300 43 L HN 0.560 8.805 8.230 0.025 0.000 0.486 44 G N 0.000 108.802 108.800 0.004 0.000 0.000 44 G HA2 0.000 nan 3.960 nan 0.000 0.000 44 G HA3 0.000 3.957 3.960 -0.005 0.000 0.000 44 G CA 0.000 45.102 45.100 0.002 0.000 0.000 44 G HN 0.000 8.289 8.290 -0.002 0.000 0.000