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 2kgu_1_A DATA FIRST_RESID 1 DATA SEQUENCE GYcAEKGIRc DDIHccTGLK cKcNASGYNc VcRKK 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 3.985 3.960 0.042 0.000 0.244 1 G C 0.000 174.943 174.900 0.072 0.000 0.946 1 G CA 0.000 45.132 45.100 0.054 0.000 0.502 2 Y N 6.116 126.423 120.300 0.011 0.000 2.613 2 Y HA 0.070 4.626 4.550 0.010 0.000 0.354 2 Y C -1.055 174.855 175.900 0.016 0.000 1.063 2 Y CA -0.450 57.656 58.100 0.011 0.000 1.384 2 Y CB -0.423 38.041 38.460 0.006 0.000 1.199 2 Y HN -0.027 8.389 8.280 0.226 0.000 0.517 3 c N 2.167 120.914 118.600 0.245 0.000 2.848 3 c HA 0.310 5.002 4.570 0.203 0.000 0.317 3 c C -1.358 172.832 174.090 0.167 0.000 1.260 3 c CA -3.577 52.865 56.329 0.189 0.000 1.656 3 c CB 3.938 46.515 42.510 0.112 0.000 2.174 3 c HN -0.339 7.950 8.230 0.098 0.000 0.479 4 A N 1.381 124.281 122.820 0.134 0.000 2.476 4 A HA 0.078 4.473 4.320 0.124 0.000 0.275 4 A C -0.620 177.005 177.584 0.068 0.000 1.133 4 A CA -0.024 52.076 52.037 0.104 0.000 0.797 4 A CB -0.076 18.975 19.000 0.085 0.000 1.081 4 A HN 0.273 8.501 8.150 0.129 0.000 0.510 5 E N 5.638 125.868 120.200 0.051 0.000 3.136 5 E HA -0.219 4.143 4.350 0.020 0.000 0.271 5 E C -0.110 176.507 176.600 0.027 0.000 1.454 5 E CA -0.922 55.493 56.400 0.025 0.000 1.194 5 E CB 0.946 30.650 29.700 0.007 0.000 1.175 5 E HN 0.220 8.616 8.360 0.061 0.000 0.726 6 K N 1.184 121.594 120.400 0.017 0.000 2.366 6 K HA -0.360 3.971 4.320 0.019 0.000 0.279 6 K C 0.382 176.994 176.600 0.020 0.000 1.098 6 K CA 1.374 57.671 56.287 0.017 0.000 1.087 6 K CB -0.967 31.540 32.500 0.010 0.000 0.901 6 K HN 0.122 8.378 8.250 0.010 0.000 0.463 7 G N 4.838 113.653 108.800 0.025 0.000 2.417 7 G HA2 -0.404 3.794 3.960 0.028 0.000 0.291 7 G HA3 -0.404 3.570 3.960 0.023 0.000 0.291 7 G C -1.676 173.243 174.900 0.032 0.000 1.094 7 G CA 0.138 45.254 45.100 0.027 0.000 1.146 7 G HN 0.206 8.435 8.290 0.026 0.077 0.519 8 I N -1.637 118.956 120.570 0.038 0.000 2.730 8 I HA 0.141 4.336 4.170 0.042 0.000 0.298 8 I C -0.540 175.604 176.117 0.044 0.000 1.089 8 I CA -2.435 58.893 61.300 0.045 0.000 1.041 8 I CB 3.952 41.987 38.000 0.059 0.000 1.235 8 I HN -0.722 7.565 8.210 0.039 -0.054 0.423 9 R N 3.732 124.255 120.500 0.040 0.000 2.549 9 R HA -0.196 4.160 4.340 0.026 0.000 0.336 9 R C 0.085 176.400 176.300 0.024 0.000 0.891 9 R CA 0.889 57.005 56.100 0.028 0.000 1.102 9 R CB -2.034 28.278 30.300 0.020 0.000 0.899 9 R HN 0.354 8.649 8.270 0.042 0.000 0.407 10 c N 0.933 119.546 118.600 0.021 0.000 2.881 10 c HA 0.471 5.126 4.570 0.014 -0.076 0.290 10 c C 0.458 174.540 174.090 -0.014 0.000 1.362 10 c CA -2.563 53.776 56.329 0.018 0.000 1.757 10 c CB -0.706 41.836 42.510 0.052 0.000 2.265 10 c HN 0.341 8.585 8.230 0.022 0.000 0.600 11 D N 1.964 122.351 120.400 -0.022 0.000 2.116 11 D HA -0.316 4.303 4.640 -0.034 0.000 0.193 11 D C 0.433 176.692 176.300 -0.069 0.000 0.998 11 D CA 3.218 57.194 54.000 -0.040 0.000 0.836 11 D CB 0.003 40.780 40.800 -0.038 0.000 0.951 11 D HN 0.050 8.341 8.370 -0.012 0.072 0.449 12 D N -3.334 117.018 120.400 -0.081 0.000 2.470 12 D HA 0.001 4.568 4.640 -0.122 0.000 0.238 12 D C -0.360 175.838 176.300 -0.169 0.000 1.054 12 D CA 0.014 53.944 54.000 -0.115 0.000 0.896 12 D CB 1.114 41.859 40.800 -0.092 0.000 1.118 12 D HN 0.241 8.570 8.370 -0.064 0.003 0.497 13 I N -0.567 119.928 120.570 -0.126 0.000 2.566 13 I HA 0.049 4.122 4.170 -0.162 0.000 0.303 13 I C -1.321 174.741 176.117 -0.091 0.000 0.983 13 I CA -0.836 60.396 61.300 -0.115 0.000 1.235 13 I CB 2.004 39.985 38.000 -0.032 0.000 1.386 13 I HN -0.450 7.710 8.210 -0.083 0.000 0.494 14 H N 3.928 123.009 119.070 0.019 0.000 2.508 14 H HA 0.221 4.786 4.556 0.014 0.000 0.358 14 H C -0.239 175.107 175.328 0.029 0.000 1.212 14 H CA -0.213 55.846 56.048 0.019 0.000 1.356 14 H CB 1.761 31.533 29.762 0.016 0.000 1.525 14 H HN -0.014 8.277 8.280 0.019 0.000 0.578 15 c N -0.677 118.032 118.600 0.181 0.000 2.539 15 c HA 0.079 4.846 4.570 0.093 -0.142 0.392 15 c C 0.512 174.644 174.090 0.070 0.000 1.269 15 c CA 0.319 56.705 56.329 0.096 0.000 2.250 15 c CB -0.361 42.188 42.510 0.064 0.000 2.584 15 c HN 0.292 8.644 8.230 0.203 0.000 0.589 16 c N 4.205 122.838 118.600 0.055 0.000 2.727 16 c HA -0.055 4.542 4.570 0.045 0.000 0.401 16 c C 0.794 174.896 174.090 0.019 0.000 1.294 16 c CA 0.254 56.605 56.329 0.037 0.000 2.134 16 c CB 0.453 42.978 42.510 0.026 0.000 2.724 16 c HN 0.493 8.756 8.230 0.055 0.000 0.677 17 T N 4.655 119.216 114.554 0.011 0.000 2.695 17 T HA -0.399 3.948 4.350 -0.006 0.000 0.264 17 T C 0.823 175.523 174.700 0.000 0.000 0.993 17 T CA 2.733 64.833 62.100 0.001 0.000 1.248 17 T CB -1.285 67.583 68.868 -0.001 0.000 0.946 17 T HN 0.547 8.796 8.240 0.015 0.000 0.526 18 G N 4.483 113.281 108.800 -0.002 0.000 2.551 18 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.186 18 G HA3 -0.243 3.717 3.960 0.001 0.000 0.186 18 G C -2.040 172.861 174.900 0.002 0.000 1.002 18 G CA -0.180 44.920 45.100 -0.001 0.000 0.723 18 G HN 0.060 8.347 8.290 -0.005 0.000 0.481 19 L N -0.667 120.560 121.223 0.006 0.000 2.319 19 L HA 0.542 5.029 4.340 0.010 -0.141 0.267 19 L C -1.544 175.333 176.870 0.012 0.000 1.011 19 L CA -1.062 53.785 54.840 0.012 0.000 0.818 19 L CB 3.069 45.140 42.059 0.020 0.000 1.316 19 L HN -0.017 8.217 8.230 0.007 0.000 0.432 20 K N 0.380 120.789 120.400 0.015 0.000 2.371 20 K HA 0.296 4.623 4.320 0.011 0.000 0.251 20 K C -1.479 175.139 176.600 0.029 0.000 0.934 20 K CA -1.606 54.691 56.287 0.016 0.000 0.798 20 K CB 3.638 36.143 32.500 0.008 0.000 1.204 20 K HN 0.684 8.831 8.250 0.016 0.113 0.427 21 c N 6.691 125.316 118.600 0.041 0.000 2.551 21 c HA 0.035 4.634 4.570 0.048 0.000 0.369 21 c C -0.229 173.882 174.090 0.035 0.000 1.154 21 c CA 0.224 56.582 56.329 0.050 0.000 1.456 21 c CB -2.100 40.456 42.510 0.077 0.000 2.037 21 c HN 0.745 9.000 8.230 0.041 0.000 0.547 22 K N 8.511 128.929 120.400 0.030 0.000 2.263 22 K HA 0.199 4.533 4.320 0.023 0.000 0.282 22 K C -1.966 174.650 176.600 0.028 0.000 1.089 22 K CA -0.371 55.932 56.287 0.026 0.000 0.907 22 K CB 0.955 33.469 32.500 0.024 0.000 1.148 22 K HN 0.366 8.635 8.250 0.031 0.000 0.470 23 c N 6.384 124.999 118.600 0.025 0.000 2.626 23 c HA 0.555 5.348 4.570 0.034 -0.203 0.310 23 c C -0.982 173.123 174.090 0.026 0.000 1.191 23 c CA -1.530 54.813 56.329 0.024 0.000 1.517 23 c CB 2.494 45.010 42.510 0.010 0.000 2.102 23 c HN 0.344 8.587 8.230 0.022 0.000 0.479 24 N N 5.153 123.878 118.700 0.041 0.000 2.288 24 N HA -0.016 4.748 4.740 0.040 0.000 0.237 24 N C 0.670 176.198 175.510 0.030 0.000 1.311 24 N CA -0.147 52.932 53.050 0.048 0.000 0.909 24 N CB 0.616 39.156 38.487 0.087 0.000 1.167 24 N HN 0.190 8.603 8.380 0.055 0.000 0.476 25 A N -0.691 122.150 122.820 0.034 0.000 2.072 25 A HA -0.010 4.313 4.320 0.006 0.000 0.216 25 A C 0.652 178.248 177.584 0.019 0.000 1.156 25 A CA 1.782 53.830 52.037 0.020 0.000 0.701 25 A CB -0.415 18.598 19.000 0.021 0.000 0.816 25 A HN 0.285 8.461 8.150 0.042 0.000 0.458 26 S N -2.238 113.500 115.700 0.063 0.000 2.423 26 S HA -0.090 4.426 4.470 0.076 0.000 0.231 26 S C 0.628 175.192 174.600 -0.060 0.000 1.014 26 S CA 1.061 59.323 58.200 0.104 0.000 0.965 26 S CB 0.197 63.562 63.200 0.276 0.000 0.785 26 S HN -0.067 8.266 8.310 0.087 0.030 0.495 27 G N -1.936 106.776 108.800 -0.146 0.000 2.141 27 G HA2 -0.185 3.639 3.960 -0.226 0.000 0.164 27 G HA3 -0.185 3.469 3.960 -0.510 0.000 0.164 27 G C -1.548 172.972 174.900 -0.633 0.000 1.009 27 G CA -0.209 44.656 45.100 -0.393 0.000 0.677 27 G HN -0.632 7.612 8.290 -0.025 0.031 0.508 28 Y N -2.665 117.637 120.300 0.004 0.000 2.790 28 Y HA 0.212 4.764 4.550 0.004 0.000 0.323 28 Y C -0.978 174.925 175.900 0.006 0.000 1.230 28 Y CA -1.702 56.400 58.100 0.004 0.000 1.121 28 Y CB 1.240 39.702 38.460 0.003 0.000 1.328 28 Y HN -0.814 7.504 8.280 0.062 0.000 0.514 29 N N -3.673 115.145 118.700 0.197 0.000 2.693 29 N HA -0.364 4.429 4.740 0.089 0.000 0.249 29 N C -1.474 174.077 175.510 0.068 0.000 1.119 29 N CA 1.628 54.740 53.050 0.104 0.000 0.717 29 N CB -0.998 37.542 38.487 0.088 0.000 1.071 29 N HN 0.373 8.902 8.380 0.248 0.000 0.555 30 c N -1.556 117.079 118.600 0.058 0.000 2.305 30 c HA 0.071 4.830 4.570 0.031 -0.171 0.378 30 c C -0.479 173.631 174.090 0.034 0.000 1.047 30 c CA -0.322 56.026 56.329 0.032 0.000 1.385 30 c CB -2.146 40.369 42.510 0.008 0.000 1.825 30 c HN 0.231 8.473 8.230 0.071 0.031 0.508 31 V N 3.066 123.001 119.914 0.035 0.000 3.102 31 V HA 0.360 4.501 4.120 0.035 0.000 0.312 31 V C -1.865 174.250 176.094 0.034 0.000 1.135 31 V CA -1.923 60.398 62.300 0.035 0.000 1.022 31 V CB 5.221 37.064 31.823 0.034 0.000 1.056 31 V HN 0.451 8.662 8.190 0.036 0.000 0.436 32 c N 4.271 122.892 118.600 0.035 0.000 2.605 32 c HA 0.430 5.240 4.570 0.036 -0.219 0.404 32 c C -0.435 173.671 174.090 0.026 0.000 1.284 32 c CA -0.071 56.279 56.329 0.034 0.000 2.199 32 c CB -0.735 41.798 42.510 0.039 0.000 2.647 32 c HN 0.348 8.691 8.230 0.036 -0.092 0.604 33 R N 0.874 121.388 120.500 0.023 0.000 2.698 33 R HA 0.171 4.522 4.340 0.017 0.000 0.275 33 R C -1.711 174.597 176.300 0.013 0.000 1.001 33 R CA -1.168 54.942 56.100 0.017 0.000 0.896 33 R CB 4.192 34.502 30.300 0.017 0.000 1.218 33 R HN 0.405 8.759 8.270 0.024 -0.071 0.462 34 K N 4.715 125.121 120.400 0.011 0.000 3.006 34 K HA -0.044 4.439 4.320 0.007 -0.158 0.265 34 K C -0.409 176.194 176.600 0.006 0.000 1.279 34 K CA -0.518 55.773 56.287 0.007 0.000 1.229 34 K CB -0.937 31.566 32.500 0.006 0.000 1.555 34 K HN 0.394 8.651 8.250 0.011 0.000 0.300 35 K N 0.000 120.404 120.400 0.006 0.000 0.000 35 K HA 0.000 4.323 4.320 0.005 0.000 0.000 35 K CA 0.000 56.290 56.287 0.005 0.000 0.000 35 K CB 0.000 32.503 32.500 0.006 0.000 0.000 35 K HN 0.000 8.169 8.250 0.008 0.086 0.000