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 1r1f_1_A DATA FIRST_RESID 1 DATA SEQUENCE TFcGETcRVI PVcTYSAALG cTcDDRSDGL cKRNGDP 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 4.408 4.350 0.097 0.000 0.228 1 T C 0.000 174.820 174.700 0.200 0.000 1.109 1 T CA 0.000 62.160 62.100 0.099 0.000 1.349 1 T CB 0.000 68.915 68.868 0.079 0.000 0.612 2 F N -0.097 119.854 119.950 0.002 0.000 2.228 2 F HA -0.389 4.405 4.527 0.006 -0.264 0.484 2 F C -1.007 174.795 175.800 0.004 0.000 1.239 2 F CA -0.403 57.600 58.000 0.005 0.000 1.558 2 F CB -2.487 36.517 39.000 0.006 0.000 2.443 2 F HN -0.459 7.950 8.300 0.182 0.000 0.741 3 c N 3.875 122.366 118.600 -0.182 0.000 2.455 3 c HA -0.291 4.131 4.570 -0.246 0.000 0.281 3 c C 0.631 174.388 174.090 -0.555 0.000 1.237 3 c CA 2.010 58.168 56.329 -0.285 0.000 1.726 3 c CB -0.008 42.426 42.510 -0.127 0.000 2.068 3 c HN 0.442 8.497 8.230 0.015 0.184 0.466 4 G N -4.960 103.552 108.800 -0.479 0.000 4.137 4 G HA2 0.032 3.440 3.960 -0.919 0.000 0.194 4 G HA3 0.032 3.851 3.960 -0.234 0.000 0.194 4 G C -0.991 173.954 174.900 0.075 0.000 0.891 4 G CA -0.030 44.825 45.100 -0.408 0.000 0.946 4 G HN 0.034 8.202 8.290 -0.203 0.000 0.332 5 E N 0.989 121.257 120.200 0.113 0.000 3.655 5 E HA 0.208 4.662 4.350 0.172 0.000 0.280 5 E C -1.131 175.590 176.600 0.203 0.000 1.425 5 E CA -0.012 56.487 56.400 0.166 0.000 1.341 5 E CB 1.201 30.979 29.700 0.130 0.000 1.349 5 E HN -0.003 8.387 8.360 0.050 0.000 0.775 6 T N -1.277 113.358 114.554 0.134 0.000 2.982 6 T HA 0.221 4.734 4.350 0.123 -0.089 0.321 6 T C -1.385 173.357 174.700 0.070 0.000 1.229 6 T CA -0.782 61.382 62.100 0.106 0.000 1.044 6 T CB 2.291 71.208 68.868 0.081 0.000 1.184 6 T HN -0.035 8.271 8.240 0.110 0.000 0.477 7 c N 4.797 123.431 118.600 0.057 0.000 2.225 7 c HA 0.424 5.019 4.570 0.042 0.000 0.328 7 c C -0.161 173.946 174.090 0.030 0.000 1.187 7 c CA -2.236 54.118 56.329 0.041 0.000 1.665 7 c CB -0.668 41.864 42.510 0.037 0.000 2.253 7 c HN 0.417 8.683 8.230 0.060 0.000 0.497 8 R N 7.081 127.596 120.500 0.026 0.000 1.177 8 R HA 0.097 4.591 4.340 0.016 -0.144 0.084 8 R C 0.720 177.028 176.300 0.015 0.000 1.117 8 R CA -1.413 54.697 56.100 0.018 0.000 2.033 8 R CB -0.046 30.263 30.300 0.016 0.000 0.945 8 R HN 0.147 8.434 8.270 0.028 0.000 0.717 9 V N -3.908 116.013 119.914 0.012 0.000 3.416 9 V HA 0.142 4.268 4.120 0.010 0.000 0.334 9 V C -0.674 175.427 176.094 0.011 0.000 1.271 9 V CA 1.101 63.407 62.300 0.010 0.000 1.274 9 V CB -0.767 31.061 31.823 0.008 0.000 1.153 9 V HN -0.017 8.180 8.190 0.012 0.000 0.433 10 I N -6.193 114.386 120.570 0.014 0.000 2.850 10 I HA 0.335 4.513 4.170 0.014 0.000 0.282 10 I C -2.043 174.086 176.117 0.020 0.000 1.629 10 I CA -3.441 57.869 61.300 0.016 0.000 0.792 10 I CB -0.063 37.946 38.000 0.015 0.000 1.776 10 I HN -0.718 7.344 8.210 0.016 0.158 0.578 11 P HA 0.102 4.539 4.420 0.029 0.000 0.306 11 P C -0.478 176.838 177.300 0.027 0.000 1.301 11 P CA -0.480 62.635 63.100 0.025 0.000 0.744 11 P CB 0.636 32.349 31.700 0.021 0.000 1.400 12 V N -6.104 113.826 119.914 0.028 0.000 6.104 12 V HA -0.392 3.743 4.120 0.026 0.000 0.260 12 V C -0.197 175.917 176.094 0.034 0.000 0.610 12 V CA 0.532 62.848 62.300 0.027 0.000 0.645 12 V CB -1.929 29.906 31.823 0.020 0.000 0.494 12 V HN 0.136 8.342 8.190 0.028 0.000 0.545 13 c N 2.650 121.276 118.600 0.043 0.000 2.409 13 c HA -0.194 4.414 4.570 0.064 0.000 0.399 13 c C 1.602 175.727 174.090 0.058 0.000 1.505 13 c CA 1.763 58.128 56.329 0.059 0.000 1.435 13 c CB -2.543 40.008 42.510 0.069 0.000 2.462 13 c HN 0.042 8.298 8.230 0.043 0.000 0.619 14 T N 6.491 121.088 114.554 0.072 0.000 3.023 14 T HA -0.231 4.145 4.350 0.044 0.000 0.266 14 T C 0.526 175.292 174.700 0.109 0.000 1.093 14 T CA 2.486 64.627 62.100 0.070 0.000 1.129 14 T CB 0.118 69.025 68.868 0.064 0.000 0.899 14 T HN 0.399 8.683 8.240 0.072 0.000 0.491 15 Y N 2.006 122.304 120.300 -0.003 0.000 2.184 15 Y HA -0.239 4.307 4.550 -0.007 0.000 0.290 15 Y C 1.279 177.170 175.900 -0.014 0.000 1.129 15 Y CA 1.892 59.987 58.100 -0.008 0.000 1.144 15 Y CB 0.490 38.946 38.460 -0.007 0.000 0.995 15 Y HN -0.766 7.886 8.280 0.225 -0.237 0.513 16 S N -0.061 115.581 115.700 -0.097 0.000 2.522 16 S HA -0.185 4.074 4.470 -0.352 0.000 0.227 16 S C 1.609 176.137 174.600 -0.119 0.000 0.986 16 S CA 2.317 60.404 58.200 -0.188 0.000 0.929 16 S CB -0.397 62.745 63.200 -0.096 0.000 0.769 16 S HN 0.710 9.543 8.310 0.071 -0.481 0.529 17 A N 2.277 125.062 122.820 -0.060 0.000 2.070 17 A HA -0.205 4.096 4.320 -0.032 0.000 0.220 17 A C 0.678 178.229 177.584 -0.055 0.000 1.159 17 A CA 2.169 54.184 52.037 -0.037 0.000 0.656 17 A CB -0.928 18.068 19.000 -0.006 0.000 0.800 17 A HN -0.452 7.577 8.150 -0.026 0.105 0.453 18 A N -1.813 120.955 122.820 -0.088 0.000 1.940 18 A HA -0.238 4.049 4.320 -0.055 0.000 0.219 18 A C 1.628 179.164 177.584 -0.080 0.000 1.176 18 A CA 2.596 54.583 52.037 -0.085 0.000 0.631 18 A CB -0.447 18.480 19.000 -0.122 0.000 0.814 18 A HN -0.570 7.465 8.150 -0.119 0.044 0.446 19 L N -3.838 117.326 121.223 -0.099 0.000 2.313 19 L HA -0.017 4.278 4.340 -0.074 0.000 0.214 19 L C 0.793 177.630 176.870 -0.056 0.000 1.119 19 L CA 0.616 55.407 54.840 -0.081 0.000 0.809 19 L CB 0.201 42.201 42.059 -0.098 0.000 0.933 19 L HN -0.289 7.751 8.230 -0.126 0.114 0.449 20 G N -4.045 104.725 108.800 -0.049 0.000 2.134 20 G HA2 -0.352 3.647 3.960 -0.026 0.000 0.209 20 G HA3 -0.352 3.591 3.960 -0.029 0.000 0.209 20 G C -0.658 174.226 174.900 -0.028 0.000 0.993 20 G CA -0.394 44.687 45.100 -0.032 0.000 0.669 20 G HN -0.763 7.307 8.290 -0.058 0.185 0.519 21 c N 1.519 120.097 118.600 -0.037 0.000 2.611 21 c HA 0.209 5.116 4.570 -0.026 -0.353 0.416 21 c C 0.312 174.396 174.090 -0.009 0.000 1.366 21 c CA 0.175 56.486 56.329 -0.029 0.000 1.761 21 c CB -0.991 41.492 42.510 -0.046 0.000 2.619 21 c HN -0.604 7.552 8.230 -0.052 0.043 0.606 22 T N 2.400 116.955 114.554 0.001 0.000 2.861 22 T HA 0.272 4.628 4.350 0.010 0.000 0.287 22 T C -1.162 173.551 174.700 0.023 0.000 1.003 22 T CA -1.160 60.947 62.100 0.010 0.000 0.977 22 T CB 1.731 70.603 68.868 0.007 0.000 0.996 22 T HN 0.300 8.540 8.240 0.001 0.000 0.448 23 c N 5.434 124.050 118.600 0.027 0.000 2.347 23 c HA 0.091 4.689 4.570 0.047 0.000 0.366 23 c C 0.145 174.252 174.090 0.028 0.000 1.241 23 c CA -0.155 56.196 56.329 0.036 0.000 2.360 23 c CB 1.495 44.029 42.510 0.040 0.000 2.290 23 c HN 0.662 8.905 8.230 0.023 0.000 0.587 24 D N 0.963 121.381 120.400 0.029 0.000 2.201 24 D HA -0.013 4.638 4.640 0.019 0.000 0.209 24 D C -1.255 175.056 176.300 0.017 0.000 0.961 24 D CA 0.747 54.759 54.000 0.021 0.000 0.861 24 D CB 0.974 41.786 40.800 0.020 0.000 0.997 24 D HN 0.488 8.879 8.370 0.035 0.000 0.486 25 D N -2.272 118.140 120.400 0.019 0.000 9.066 25 D HA -0.371 4.279 4.640 0.017 0.000 0.283 25 D C -0.942 175.365 176.300 0.011 0.000 2.521 25 D CA 1.413 55.422 54.000 0.016 0.000 2.314 25 D CB -0.515 40.294 40.800 0.016 0.000 0.974 25 D HN -0.341 8.043 8.370 0.023 0.000 0.694 26 R N 4.800 125.306 120.500 0.010 0.000 2.522 26 R HA 0.195 4.539 4.340 0.006 0.000 0.373 26 R C -1.326 174.977 176.300 0.005 0.000 1.062 26 R CA -1.922 54.182 56.100 0.006 0.000 1.167 26 R CB -0.511 29.792 30.300 0.004 0.000 1.378 26 R HN 0.484 8.824 8.270 0.011 -0.063 0.662 27 S N -2.913 112.791 115.700 0.007 0.000 2.105 27 S HA -0.362 4.112 4.470 0.007 0.000 0.242 27 S C -1.997 172.607 174.600 0.007 0.000 1.128 27 S CA 2.278 60.482 58.200 0.006 0.000 1.482 27 S CB -0.184 63.019 63.200 0.004 0.000 1.865 27 S HN 0.735 9.414 8.310 0.009 -0.364 0.577 28 D N -4.141 116.263 120.400 0.007 0.000 2.751 28 D HA 0.347 5.263 4.640 0.012 -0.268 0.236 28 D C -1.097 175.206 176.300 0.006 0.000 1.196 28 D CA -0.006 53.999 54.000 0.008 0.000 0.741 28 D CB 2.650 43.452 40.800 0.004 0.000 1.474 28 D HN -0.668 7.596 8.370 0.007 0.110 0.452 29 G N 0.447 109.253 108.800 0.009 0.000 3.262 29 G HA2 0.276 4.234 3.960 -0.004 0.000 0.148 29 G HA3 0.276 4.243 3.960 0.011 0.000 0.148 29 G C -2.716 172.188 174.900 0.008 0.000 1.197 29 G CA 0.775 45.878 45.100 0.006 0.000 1.469 29 G HN -0.061 8.238 8.290 0.014 0.000 0.717 30 L N -0.585 120.658 121.223 0.033 0.000 2.787 30 L HA 0.281 4.669 4.340 0.080 0.000 0.260 30 L C -1.904 175.035 176.870 0.115 0.000 0.921 30 L CA 0.194 55.076 54.840 0.069 0.000 0.984 30 L CB 2.941 45.011 42.059 0.019 0.000 1.519 30 L HN -0.222 8.029 8.230 0.036 0.000 0.452 31 c N 6.535 125.226 118.600 0.153 0.000 2.653 31 c HA -0.128 4.492 4.570 0.083 0.000 0.421 31 c C -0.497 173.677 174.090 0.139 0.000 1.334 31 c CA 1.544 57.945 56.329 0.119 0.000 1.885 31 c CB -0.825 41.742 42.510 0.095 0.000 2.645 31 c HN 0.485 8.820 8.230 0.174 0.000 0.601 32 K N 4.341 124.789 120.400 0.081 0.000 2.098 32 K HA 0.275 4.801 4.320 0.112 -0.139 0.258 32 K C -0.286 176.322 176.600 0.013 0.000 0.973 32 K CA -1.265 55.062 56.287 0.067 0.000 0.898 32 K CB 2.265 34.797 32.500 0.054 0.000 1.057 32 K HN 0.104 8.269 8.250 0.059 0.120 0.447 33 R N -0.170 120.325 120.500 -0.009 0.000 2.900 33 R HA 0.252 4.550 4.340 -0.071 0.000 0.198 33 R C -0.054 176.227 176.300 -0.032 0.000 1.053 33 R CA 0.673 56.744 56.100 -0.048 0.000 1.132 33 R CB 1.483 31.741 30.300 -0.070 0.000 1.041 33 R HN 0.349 8.789 8.270 0.015 -0.161 0.499 34 N N -4.579 114.098 118.700 -0.039 0.000 2.331 34 N HA 0.110 4.838 4.740 -0.020 0.000 0.280 34 N C 0.467 175.961 175.510 -0.027 0.000 1.155 34 N CA 0.197 53.230 53.050 -0.030 0.000 0.822 34 N CB 2.882 41.347 38.487 -0.036 0.000 1.619 34 N HN 0.170 8.520 8.380 -0.050 0.000 0.476 35 G N 3.528 112.317 108.800 -0.019 0.000 2.550 35 G HA2 -0.280 3.672 3.960 -0.013 0.000 0.233 35 G HA3 -0.280 3.668 3.960 -0.019 0.000 0.233 35 G C -1.145 173.749 174.900 -0.010 0.000 1.170 35 G CA 1.399 46.489 45.100 -0.016 0.000 0.693 35 G HN 0.442 8.723 8.290 -0.016 0.000 0.512 36 D N 0.975 121.368 120.400 -0.011 0.000 2.997 36 D HA 0.335 4.975 4.640 0.001 0.000 0.362 36 D C -2.226 174.075 176.300 0.002 0.000 1.298 36 D CA -2.169 51.830 54.000 -0.003 0.000 0.756 36 D CB 0.534 41.332 40.800 -0.003 0.000 1.216 36 D HN -0.078 8.131 8.370 -0.017 0.150 0.496 37 P HA 0.000 4.451 4.420 0.002 -0.030 0.216 37 P CA 0.000 63.106 63.100 0.011 0.000 0.800 37 P CB 0.000 31.705 31.700 0.008 0.000 0.726