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 1nb1_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGETcVGGTc NTPGcTcSWP VcTRNGLPV 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 c HA 0.000 4.561 4.570 -0.015 0.000 0.325 1 c C 0.000 174.076 174.090 -0.023 0.000 1.270 1 c CA 0.000 56.318 56.329 -0.019 0.000 1.963 1 c CB 0.000 42.498 42.510 -0.019 0.000 2.134 2 G N 1.490 110.274 108.800 -0.028 0.000 2.221 2 G HA2 -0.410 3.530 3.960 -0.035 0.000 0.265 2 G HA3 -0.410 3.535 3.960 -0.026 0.000 0.265 2 G C -0.665 174.213 174.900 -0.037 0.000 1.041 2 G CA 0.924 46.005 45.100 -0.031 0.000 0.807 2 G HN 0.293 8.534 8.290 -0.029 0.032 0.502 3 E N -1.227 118.947 120.200 -0.043 0.000 2.343 3 E HA 0.344 4.665 4.350 -0.049 0.000 0.270 3 E C -2.052 174.504 176.600 -0.073 0.000 0.895 3 E CA -2.127 54.243 56.400 -0.050 0.000 0.767 3 E CB 2.798 32.476 29.700 -0.037 0.000 1.248 3 E HN -0.152 8.158 8.360 -0.042 0.024 0.440 4 T N -0.141 114.359 114.554 -0.090 0.000 2.855 4 T HA 0.405 4.718 4.350 -0.160 -0.059 0.281 4 T C -0.731 173.894 174.700 -0.125 0.000 1.007 4 T CA -1.490 60.525 62.100 -0.142 0.000 1.009 4 T CB 1.825 70.584 68.868 -0.183 0.000 0.983 4 T HN 0.048 8.243 8.240 -0.075 0.000 0.455 5 c N 3.488 121.993 118.600 -0.158 0.000 2.534 5 c HA 0.671 5.346 4.570 -0.042 -0.131 0.285 5 c C 1.126 175.164 174.090 -0.085 0.000 1.505 5 c CA -2.376 53.907 56.329 -0.076 0.000 1.715 5 c CB -1.395 41.109 42.510 -0.010 0.000 2.935 5 c HN 0.047 8.098 8.230 -0.226 0.044 0.540 6 V N 4.200 124.001 119.914 -0.189 0.000 2.469 6 V HA -0.345 3.424 4.120 -0.586 0.000 0.251 6 V C 1.578 177.843 176.094 0.285 0.000 1.064 6 V CA 3.428 65.665 62.300 -0.105 0.000 1.066 6 V CB -0.291 31.474 31.823 -0.097 0.000 0.667 6 V HN 0.257 8.257 8.190 -0.192 0.074 0.461 7 G N -4.725 104.159 108.800 0.140 0.000 3.448 7 G HA2 0.039 4.099 3.960 0.168 0.000 0.261 7 G HA3 0.039 4.052 3.960 0.088 0.000 0.261 7 G C 0.030 175.005 174.900 0.126 0.000 1.173 7 G CA -0.974 44.208 45.100 0.136 0.000 0.835 7 G HN -0.041 8.261 8.290 0.059 0.024 0.534 8 G N 0.635 109.538 108.800 0.171 0.000 2.273 8 G HA2 -0.411 3.689 3.960 0.167 0.000 0.280 8 G HA3 -0.411 3.622 3.960 0.122 0.000 0.280 8 G C -1.465 173.480 174.900 0.075 0.000 1.047 8 G CA 0.828 46.009 45.100 0.135 0.000 0.869 8 G HN 0.084 8.305 8.290 0.232 0.208 0.502 9 T N -4.626 109.960 114.554 0.054 0.000 2.956 9 T HA 0.093 4.462 4.350 0.031 0.000 0.312 9 T C -2.371 172.337 174.700 0.014 0.000 1.151 9 T CA -1.703 60.415 62.100 0.031 0.000 1.024 9 T CB 2.854 71.738 68.868 0.026 0.000 1.140 9 T HN -0.856 7.417 8.240 0.054 0.000 0.473 10 c N 1.548 120.154 118.600 0.009 0.000 2.482 10 c HA 0.234 4.926 4.570 -0.007 -0.127 0.317 10 c C -0.047 174.043 174.090 -0.000 0.000 1.197 10 c CA -1.097 55.231 56.329 -0.001 0.000 1.432 10 c CB 2.265 44.775 42.510 -0.001 0.000 2.062 10 c HN 0.213 8.450 8.230 0.013 0.000 0.471 11 N N 3.075 121.772 118.700 -0.005 0.000 2.336 11 N HA 0.041 4.780 4.740 -0.001 0.000 0.177 11 N C 0.487 175.995 175.510 -0.004 0.000 1.018 11 N CA 1.404 54.452 53.050 -0.003 0.000 0.878 11 N CB 1.105 39.589 38.487 -0.005 0.000 0.997 11 N HN 0.931 9.961 8.380 -0.009 -0.656 0.433 12 T N 5.231 119.782 114.554 -0.007 0.000 2.793 12 T HA 0.100 4.447 4.350 -0.006 0.000 0.289 12 T C -2.022 172.676 174.700 -0.003 0.000 0.956 12 T CA 0.430 62.526 62.100 -0.006 0.000 1.177 12 T CB -0.045 68.818 68.868 -0.009 0.000 0.897 12 T HN -0.440 8.153 8.240 -0.009 -0.359 0.533 13 P HA -0.221 4.199 4.420 0.000 0.000 0.264 13 P C 0.331 177.631 177.300 -0.001 0.000 1.229 13 P CA 0.653 63.753 63.100 -0.001 0.000 0.780 13 P CB -0.664 31.036 31.700 -0.001 0.000 0.808 14 G N 2.889 111.690 108.800 0.001 0.000 2.211 14 G HA2 -0.309 3.652 3.960 0.002 0.000 0.201 14 G HA3 -0.309 3.651 3.960 0.000 0.000 0.201 14 G C -0.553 174.347 174.900 0.001 0.000 0.997 14 G CA -0.347 44.754 45.100 0.001 0.000 0.652 14 G HN 0.266 8.557 8.290 0.002 0.000 0.500 15 c N 2.893 121.492 118.600 -0.000 0.000 2.394 15 c HA 0.569 5.310 4.570 -0.001 -0.172 0.362 15 c C 0.750 174.842 174.090 0.003 0.000 1.268 15 c CA -0.560 55.769 56.329 -0.001 0.000 1.828 15 c CB -1.333 41.174 42.510 -0.006 0.000 2.442 15 c HN -0.267 7.895 8.230 -0.001 0.068 0.549 16 T N 3.045 117.602 114.554 0.006 0.000 2.889 16 T HA 0.198 4.556 4.350 0.014 0.000 0.291 16 T C -0.672 174.039 174.700 0.017 0.000 0.995 16 T CA -1.300 60.808 62.100 0.013 0.000 1.092 16 T CB 1.529 70.406 68.868 0.015 0.000 0.954 16 T HN 0.669 8.912 8.240 0.004 0.000 0.506 17 c N 5.929 124.546 118.600 0.028 0.000 2.632 17 c HA 0.076 4.661 4.570 0.024 0.000 0.415 17 c C -0.479 173.646 174.090 0.059 0.000 1.332 17 c CA 0.212 56.566 56.329 0.042 0.000 1.874 17 c CB -0.667 41.881 42.510 0.063 0.000 2.596 17 c HN 0.647 8.895 8.230 0.029 0.000 0.590 18 S N 7.931 123.667 115.700 0.060 0.000 2.486 18 S HA 0.168 4.702 4.470 0.107 0.000 0.144 18 S C -1.479 173.189 174.600 0.112 0.000 1.542 18 S CA -0.748 57.502 58.200 0.083 0.000 1.262 18 S CB 0.048 63.275 63.200 0.045 0.000 1.462 18 S HN 0.259 8.589 8.310 0.033 0.000 0.381 19 W N 6.697 127.997 121.300 -0.000 0.000 2.635 19 W HA -0.249 4.411 4.660 -0.000 0.000 0.329 19 W C -1.318 175.201 176.519 -0.000 0.000 1.004 19 W CA 1.192 58.538 57.345 -0.000 0.000 1.150 19 W CB 0.607 30.067 29.460 -0.000 0.000 1.098 19 W HN 0.079 8.436 8.180 0.294 0.000 0.553 20 P HA 0.213 3.478 4.420 -1.925 0.000 0.259 20 P C -2.578 174.380 177.300 -0.569 0.000 1.530 20 P CA -0.525 61.791 63.100 -1.307 0.000 1.022 20 P CB 0.390 30.991 31.700 -1.832 0.000 1.514 21 V N -4.516 115.231 119.914 -0.278 0.000 2.876 21 V HA 0.302 4.400 4.120 -0.186 -0.090 0.312 21 V C -1.402 174.642 176.094 -0.084 0.000 1.085 21 V CA -2.606 59.595 62.300 -0.165 0.000 0.945 21 V CB 2.219 33.966 31.823 -0.125 0.000 1.017 21 V HN -0.401 7.494 8.190 -0.193 0.179 0.428 22 c N 4.122 122.683 118.600 -0.066 0.000 2.482 22 c HA 0.420 5.118 4.570 -0.020 -0.140 0.378 22 c C 0.834 174.910 174.090 -0.023 0.000 1.284 22 c CA -0.183 56.126 56.329 -0.033 0.000 1.826 22 c CB -1.690 40.803 42.510 -0.029 0.000 2.473 22 c HN 0.795 8.862 8.230 -0.078 0.116 0.562 23 T N 4.122 118.670 114.554 -0.010 0.000 2.928 23 T HA 0.368 4.711 4.350 -0.011 0.000 0.284 23 T C -2.071 172.627 174.700 -0.004 0.000 1.008 23 T CA -1.718 60.378 62.100 -0.006 0.000 1.057 23 T CB 1.710 70.579 68.868 0.002 0.000 1.018 23 T HN 1.159 9.397 8.240 -0.003 0.000 0.493 24 R N 3.162 123.660 120.500 -0.004 0.000 2.513 24 R HA 0.383 4.723 4.340 -0.001 0.000 0.301 24 R C -0.174 176.125 176.300 -0.001 0.000 0.968 24 R CA -1.272 54.826 56.100 -0.003 0.000 0.872 24 R CB 2.849 33.146 30.300 -0.005 0.000 1.177 24 R HN 0.772 8.895 8.270 -0.005 0.144 0.444 25 N N 7.013 125.713 118.700 0.001 0.000 2.701 25 N HA -0.309 4.432 4.740 0.003 0.000 0.250 25 N C -0.346 175.165 175.510 0.002 0.000 1.046 25 N CA 1.169 54.220 53.050 0.002 0.000 0.733 25 N CB -2.088 36.400 38.487 0.001 0.000 0.973 25 N HN 1.027 9.407 8.380 0.001 0.000 0.541 26 G N -3.974 104.829 108.800 0.004 0.000 2.179 26 G HA2 -0.361 3.603 3.960 0.006 0.000 0.220 26 G HA3 -0.361 3.602 3.960 0.004 0.000 0.220 26 G C -1.464 173.438 174.900 0.003 0.000 0.990 26 G CA -0.193 44.909 45.100 0.004 0.000 0.646 26 G HN 0.351 8.622 8.290 0.004 0.022 0.517 27 L N -5.331 115.892 121.223 0.001 0.000 2.513 27 L HA 0.552 4.892 4.340 -0.000 0.000 0.261 27 L C -3.157 173.710 176.870 -0.005 0.000 0.945 27 L CA -3.187 51.653 54.840 -0.002 0.000 0.848 27 L CB 1.652 43.709 42.059 -0.002 0.000 1.334 27 L HN -0.108 7.945 8.230 0.000 0.178 0.407 28 P HA 0.148 4.712 4.420 -0.016 -0.154 0.268 28 P C -1.066 176.224 177.300 -0.016 0.000 1.282 28 P CA -0.102 62.989 63.100 -0.016 0.000 0.880 28 P CB -0.810 30.876 31.700 -0.022 0.000 0.971 29 V N 0.000 119.905 119.914 -0.015 0.000 0.000 29 V HA 0.000 4.058 4.120 -0.016 0.053 0.000 29 V CA 0.000 62.291 62.300 -0.014 0.000 0.000 29 V CB 0.000 31.817 31.823 -0.010 0.000 0.000 29 V HN 0.000 8.175 8.190 -0.014 0.007 0.000