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 2ck4_14_A DATA FIRST_RESID 1 DATA SEQUENCE GVIINVKcKI SRQcLKPcKD AGMRFGKcMN GKcHcTPK 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.878 174.900 -0.037 0.000 0.946 1 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 2 V N 4.644 124.541 119.914 -0.028 0.000 2.299 2 V HA 0.159 4.258 4.120 -0.034 0.000 0.255 2 V C -1.164 174.884 176.094 -0.077 0.000 1.100 2 V CA -0.057 62.222 62.300 -0.034 0.000 0.938 2 V CB -0.011 31.810 31.823 -0.003 0.000 1.139 2 V HN 0.010 8.197 8.190 -0.006 0.000 0.490 3 I N 7.678 128.180 120.570 -0.115 0.000 2.359 3 I HA 0.626 4.883 4.170 -0.215 -0.216 0.284 3 I C 0.141 176.204 176.117 -0.091 0.000 1.018 3 I CA -2.694 58.499 61.300 -0.178 0.000 1.173 3 I CB -0.241 37.596 38.000 -0.271 0.000 1.326 3 I HN -0.476 7.679 8.210 -0.091 0.000 0.462 4 I N 3.250 123.788 120.570 -0.054 0.000 2.525 4 I HA 0.401 4.556 4.170 -0.026 0.000 0.301 4 I C -0.399 175.712 176.117 -0.010 0.000 0.992 4 I CA -1.333 59.953 61.300 -0.023 0.000 1.162 4 I CB 2.714 40.709 38.000 -0.007 0.000 1.332 4 I HN -0.073 8.108 8.210 -0.050 0.000 0.458 5 N N 4.560 123.257 118.700 -0.005 0.000 2.843 5 N HA -0.037 4.706 4.740 0.005 0.000 0.284 5 N C -1.215 174.300 175.510 0.009 0.000 1.274 5 N CA -1.306 51.745 53.050 0.003 0.000 1.045 5 N CB -1.736 36.751 38.487 -0.000 0.000 1.370 5 N HN 0.310 8.686 8.380 -0.007 0.000 0.525 6 V N 1.434 121.357 119.914 0.014 0.000 2.417 6 V HA -0.029 4.099 4.120 0.013 0.000 0.291 6 V C -0.797 175.311 176.094 0.023 0.000 1.024 6 V CA -1.552 60.758 62.300 0.017 0.000 0.861 6 V CB 1.730 33.562 31.823 0.016 0.000 0.985 6 V HN -0.428 7.668 8.190 0.016 0.103 0.436 7 K N 7.857 128.269 120.400 0.020 0.000 2.294 7 K HA 0.108 4.780 4.320 0.027 -0.336 0.288 7 K C 0.440 177.053 176.600 0.022 0.000 1.072 7 K CA -1.388 54.912 56.287 0.021 0.000 0.960 7 K CB -1.217 31.293 32.500 0.016 0.000 1.043 7 K HN 0.252 8.511 8.250 0.016 0.000 0.455 8 c N 6.742 125.359 118.600 0.027 0.000 2.667 8 c HA -0.001 4.584 4.570 0.024 0.000 0.392 8 c C 0.133 174.234 174.090 0.018 0.000 1.332 8 c CA -1.345 55.000 56.329 0.026 0.000 1.594 8 c CB -2.138 40.393 42.510 0.034 0.000 2.345 8 c HN 0.260 8.510 8.230 0.034 0.000 0.594 9 K N 4.832 125.241 120.400 0.015 0.000 2.555 9 K HA -0.054 4.272 4.320 0.010 0.000 0.193 9 K C -0.695 175.912 176.600 0.011 0.000 1.032 9 K CA 1.093 57.387 56.287 0.011 0.000 1.004 9 K CB 0.001 32.507 32.500 0.010 0.000 0.804 9 K HN 0.405 8.665 8.250 0.015 0.000 0.496 10 I N -10.523 110.056 120.570 0.014 0.000 2.857 10 I HA 0.105 4.281 4.170 0.011 0.000 0.304 10 I C -1.226 174.904 176.117 0.020 0.000 1.643 10 I CA -1.773 59.535 61.300 0.014 0.000 0.942 10 I CB 1.481 39.488 38.000 0.013 0.000 1.368 10 I HN -1.021 7.097 8.210 0.017 0.102 0.583 11 S N 1.418 117.131 115.700 0.022 0.000 2.368 11 S HA -0.203 4.342 4.470 0.036 -0.053 0.224 11 S C 1.412 176.034 174.600 0.037 0.000 1.029 11 S CA 3.508 61.727 58.200 0.033 0.000 0.988 11 S CB 0.057 63.279 63.200 0.035 0.000 0.838 11 S HN 0.260 8.581 8.310 0.018 0.000 0.462 12 R N -0.276 120.242 120.500 0.030 0.000 2.159 12 R HA -0.347 4.011 4.340 0.031 0.000 0.237 12 R C 2.129 178.443 176.300 0.024 0.000 1.131 12 R CA 3.425 59.541 56.100 0.027 0.000 0.982 12 R CB -0.532 29.780 30.300 0.020 0.000 0.868 12 R HN 0.264 8.549 8.270 0.025 0.000 0.453 13 Q N -1.702 118.111 119.800 0.023 0.000 2.291 13 Q HA -0.201 4.149 4.340 0.017 0.000 0.206 13 Q C 1.418 177.432 176.000 0.024 0.000 0.976 13 Q CA 2.488 58.304 55.803 0.020 0.000 0.875 13 Q CB -0.416 28.333 28.738 0.019 0.000 0.927 13 Q HN -0.219 8.033 8.270 0.023 0.033 0.450 14 c N -3.446 115.173 118.600 0.032 0.000 2.535 14 c HA 0.073 4.661 4.570 0.031 0.000 0.310 14 c C 1.734 175.847 174.090 0.038 0.000 1.344 14 c CA 1.163 57.515 56.329 0.037 0.000 1.831 14 c CB 1.085 43.625 42.510 0.051 0.000 2.284 14 c HN 0.142 8.226 8.230 0.034 0.167 0.523 15 L N 1.626 122.874 121.223 0.042 0.000 2.141 15 L HA -0.232 4.137 4.340 0.048 0.000 0.209 15 L C 1.224 178.108 176.870 0.023 0.000 1.094 15 L CA 3.197 58.062 54.840 0.041 0.000 0.763 15 L CB -0.175 41.913 42.059 0.048 0.000 0.908 15 L HN 0.234 8.490 8.230 0.043 0.000 0.437 16 K N 0.142 120.553 120.400 0.019 0.000 2.009 16 K HA -0.159 4.165 4.320 0.007 0.000 0.210 16 K C -0.721 175.884 176.600 0.008 0.000 1.049 16 K CA 4.274 60.567 56.287 0.011 0.000 0.929 16 K CB -2.436 30.070 32.500 0.010 0.000 0.714 16 K HN -0.110 8.153 8.250 0.022 0.000 0.440 17 P HA -0.058 4.365 4.420 0.005 0.000 0.221 17 P C 1.613 178.918 177.300 0.008 0.000 1.150 17 P CA 1.929 65.034 63.100 0.008 0.000 0.800 17 P CB -0.360 31.346 31.700 0.010 0.000 0.787 18 c N -1.883 116.725 118.600 0.013 0.000 2.543 18 c HA -0.170 4.407 4.570 0.012 0.000 0.281 18 c C 1.940 176.033 174.090 0.004 0.000 1.276 18 c CA 3.363 59.700 56.329 0.014 0.000 1.700 18 c CB -1.204 41.324 42.510 0.030 0.000 2.093 18 c HN -0.205 7.906 8.230 0.018 0.129 0.488 19 K N -0.462 119.937 120.400 -0.000 0.000 2.283 19 K HA -0.269 4.169 4.320 -0.025 -0.134 0.202 19 K C 1.894 178.484 176.600 -0.017 0.000 1.048 19 K CA 2.779 59.056 56.287 -0.018 0.000 0.948 19 K CB -0.153 32.331 32.500 -0.026 0.000 0.742 19 K HN 0.309 8.446 8.250 0.007 0.116 0.458 20 D N -1.403 118.992 120.400 -0.009 0.000 2.144 20 D HA -0.196 4.437 4.640 -0.011 0.000 0.200 20 D C 0.821 177.116 176.300 -0.008 0.000 0.978 20 D CA 2.494 56.489 54.000 -0.008 0.000 0.833 20 D CB 0.301 41.098 40.800 -0.004 0.000 0.961 20 D HN -0.583 7.753 8.370 -0.004 0.031 0.470 21 A N -2.030 120.787 122.820 -0.006 0.000 1.887 21 A HA 0.105 4.422 4.320 -0.005 0.000 0.212 21 A C 0.464 178.043 177.584 -0.008 0.000 1.198 21 A CA 0.613 52.647 52.037 -0.005 0.000 0.628 21 A CB 1.629 20.627 19.000 -0.002 0.000 0.847 21 A HN -0.589 7.452 8.150 -0.004 0.106 0.449 22 G N -3.668 105.127 108.800 -0.010 0.000 3.268 22 G HA2 -0.077 3.877 3.960 -0.011 0.000 0.233 22 G HA3 -0.077 3.870 3.960 -0.021 0.000 0.233 22 G C -2.274 172.618 174.900 -0.012 0.000 3.485 22 G CA 0.311 45.403 45.100 -0.014 0.000 0.718 22 G HN 0.126 8.305 8.290 -0.008 0.106 0.371 23 M N 0.959 120.549 119.600 -0.016 0.000 2.090 23 M HA 0.288 4.796 4.480 0.001 -0.027 0.277 23 M C -0.476 175.797 176.300 -0.045 0.000 0.935 23 M CA -1.130 54.166 55.300 -0.006 0.000 0.966 23 M CB 2.292 34.906 32.600 0.024 0.000 1.635 23 M HN -0.574 7.703 8.290 -0.021 0.000 0.446 24 R N 2.917 123.352 120.500 -0.107 0.000 2.152 24 R HA -0.222 3.967 4.340 -0.251 0.000 0.232 24 R C -0.393 175.626 176.300 -0.468 0.000 1.117 24 R CA 2.706 58.626 56.100 -0.300 0.000 0.981 24 R CB 0.517 30.593 30.300 -0.373 0.000 0.870 24 R HN -0.117 8.063 8.270 -0.071 0.048 0.451 25 F N -2.261 117.697 119.950 0.015 0.000 2.577 25 F HA 0.159 4.696 4.527 0.016 0.000 0.318 25 F C -0.772 175.044 175.800 0.025 0.000 1.065 25 F CA -1.147 56.864 58.000 0.019 0.000 0.929 25 F CB 3.511 42.524 39.000 0.023 0.000 1.237 25 F HN -0.196 8.111 8.300 0.064 0.031 0.468 26 G N 0.564 109.516 108.800 0.254 0.000 2.919 26 G HA2 0.036 4.063 3.960 0.111 0.000 0.303 26 G HA3 0.036 4.220 3.960 0.150 -0.134 0.303 26 G C -2.532 172.444 174.900 0.126 0.000 1.611 26 G CA 0.117 45.308 45.100 0.152 0.000 0.876 26 G HN 0.048 8.523 8.290 0.308 0.000 0.481 27 K N 3.224 123.695 120.400 0.118 0.000 2.182 27 K HA 0.467 4.821 4.320 0.057 0.000 0.262 27 K C -1.468 175.162 176.600 0.051 0.000 0.957 27 K CA -2.571 53.753 56.287 0.062 0.000 0.842 27 K CB 3.518 36.023 32.500 0.008 0.000 1.099 27 K HN 0.465 8.801 8.250 0.144 0.000 0.438 28 c N 7.900 126.515 118.600 0.025 0.000 2.585 28 c HA 0.179 4.781 4.570 0.053 0.000 0.406 28 c C -0.455 173.614 174.090 -0.035 0.000 1.312 28 c CA 0.046 56.386 56.329 0.019 0.000 1.924 28 c CB -0.653 41.867 42.510 0.016 0.000 2.578 28 c HN 0.328 8.571 8.230 0.021 0.000 0.580 29 M N 9.196 128.772 119.600 -0.040 0.000 1.996 29 M HA 0.219 4.618 4.480 -0.136 0.000 0.268 29 M C -1.133 175.136 176.300 -0.051 0.000 0.888 29 M CA -1.054 54.161 55.300 -0.141 0.000 0.939 29 M CB 0.204 32.501 32.600 -0.505 0.000 1.736 29 M HN 0.628 8.940 8.290 0.036 0.000 0.407 30 N N 1.342 120.023 118.700 -0.033 0.000 2.713 30 N HA -0.404 4.328 4.740 -0.012 0.000 0.251 30 N C -0.171 175.348 175.510 0.014 0.000 1.117 30 N CA 1.477 54.520 53.050 -0.010 0.000 0.770 30 N CB -0.503 37.975 38.487 -0.015 0.000 1.137 30 N HN 0.910 9.267 8.380 -0.039 0.000 0.566 31 G N -5.988 102.827 108.800 0.025 0.000 3.330 31 G HA2 -0.310 3.669 3.960 0.032 0.000 0.197 31 G HA3 -0.310 3.665 3.960 0.025 0.000 0.197 31 G C -1.663 173.269 174.900 0.054 0.000 1.284 31 G CA -0.250 44.870 45.100 0.034 0.000 0.921 31 G HN -0.306 7.938 8.290 0.021 0.059 0.466 32 K N 2.497 122.951 120.400 0.090 0.000 2.098 32 K HA 0.456 4.945 4.320 0.070 -0.126 0.257 32 K C -1.182 175.524 176.600 0.177 0.000 0.999 32 K CA -0.953 55.403 56.287 0.116 0.000 0.924 32 K CB 2.352 34.925 32.500 0.122 0.000 1.028 32 K HN -0.621 7.689 8.250 0.099 0.000 0.466 33 c N 1.255 119.929 118.600 0.124 0.000 2.303 33 c HA 0.230 4.887 4.570 0.145 0.000 0.341 33 c C -0.299 173.878 174.090 0.144 0.000 1.244 33 c CA -0.435 55.971 56.329 0.129 0.000 1.765 33 c CB -1.378 41.172 42.510 0.067 0.000 2.379 33 c HN 0.013 8.286 8.230 0.070 0.000 0.530 34 H N 5.294 124.375 119.070 0.019 0.000 2.685 34 H HA 0.297 4.865 4.556 0.019 0.000 0.286 34 H C -0.930 174.424 175.328 0.043 0.000 1.102 34 H CA -0.695 55.365 56.048 0.021 0.000 1.254 34 H CB 0.155 29.921 29.762 0.006 0.000 1.397 34 H HN 0.695 9.155 8.280 0.299 0.000 0.473 35 c N 7.244 125.906 118.600 0.104 0.000 2.303 35 c HA 0.416 5.237 4.570 0.154 -0.158 0.326 35 c C -0.785 173.373 174.090 0.113 0.000 1.285 35 c CA -1.065 55.331 56.329 0.112 0.000 1.675 35 c CB 0.753 43.305 42.510 0.069 0.000 2.289 35 c HN 0.873 9.124 8.230 0.035 0.000 0.512 36 T N 6.554 121.218 114.554 0.184 0.000 2.799 36 T HA 0.402 4.829 4.350 0.127 0.000 0.286 36 T C -2.276 172.499 174.700 0.125 0.000 0.973 36 T CA -1.716 60.496 62.100 0.187 0.000 1.035 36 T CB 0.183 69.264 68.868 0.355 0.000 0.932 36 T HN 0.104 8.374 8.240 0.255 0.123 0.469 37 P HA 0.095 4.688 4.420 0.022 -0.160 0.272 37 P C -0.452 176.854 177.300 0.009 0.000 1.223 37 P CA -0.622 62.497 63.100 0.032 0.000 0.784 37 P CB 0.548 32.263 31.700 0.025 0.000 0.923 38 K N 0.000 120.389 120.400 -0.018 0.000 0.000 38 K HA 0.000 4.278 4.320 -0.069 0.000 0.000 38 K CA 0.000 56.263 56.287 -0.041 0.000 0.000 38 K CB 0.000 32.473 32.500 -0.045 0.000 0.000 38 K HN 0.000 8.141 8.250 -0.014 0.100 0.000