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 2ws9_1_4 DATA FIRST_RESID 16 DATA SEQUENCE GNSGSIVQNF YMQQYQNSID A 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 16 G C 0.000 174.908 174.900 0.014 0.000 0.946 16 G CA 0.000 45.107 45.100 0.012 0.000 0.502 17 N N -0.307 118.400 118.700 0.013 0.000 2.707 17 N HA -0.222 4.518 4.740 0.000 0.000 0.253 17 N C -0.311 175.210 175.510 0.017 0.000 0.998 17 N CA 1.163 54.221 53.050 0.014 0.000 0.751 17 N CB -0.417 38.077 38.487 0.012 0.000 0.920 17 N HN 0.540 nan 8.380 nan 0.000 0.539 18 S N -0.977 114.734 115.700 0.019 0.000 2.775 18 S HA 0.535 5.005 4.470 0.000 0.000 0.277 18 S C 0.393 175.006 174.600 0.022 0.000 1.156 18 S CA 0.095 58.309 58.200 0.024 0.000 1.081 18 S CB 1.390 64.609 63.200 0.031 0.000 1.054 18 S HN 0.425 nan 8.310 nan 0.000 0.482 19 G N 1.643 110.454 108.800 0.018 0.000 3.695 19 G HA2 0.270 4.230 3.960 0.000 0.000 0.277 19 G HA3 0.270 4.230 3.960 0.000 0.000 0.277 19 G C 0.236 175.144 174.900 0.014 0.000 1.001 19 G CA -0.098 45.011 45.100 0.015 0.000 0.837 19 G HN 0.629 nan 8.290 nan 0.000 0.492 20 S N 0.266 115.976 115.700 0.017 0.000 2.632 20 S HA 0.356 4.826 4.470 0.000 0.000 0.271 20 S C 1.807 176.419 174.600 0.019 0.000 1.260 20 S CA -0.666 57.542 58.200 0.013 0.000 1.010 20 S CB 0.714 63.920 63.200 0.011 0.000 0.965 20 S HN 0.375 nan 8.310 nan 0.000 0.534 21 I N 1.803 122.382 120.570 0.015 0.000 2.928 21 I HA 0.182 4.352 4.170 0.000 0.000 0.266 21 I C 1.147 177.285 176.117 0.034 0.000 1.234 21 I CA 0.767 62.079 61.300 0.021 0.000 1.483 21 I CB -0.117 37.892 38.000 0.014 0.000 1.097 21 I HN 0.394 nan 8.210 nan 0.000 0.455 22 V N 2.683 122.616 119.914 0.032 0.000 3.577 22 V HA -0.022 4.098 4.120 0.000 0.000 0.294 22 V C 2.216 178.360 176.094 0.084 0.000 1.317 22 V CA 0.823 63.155 62.300 0.053 0.000 1.169 22 V CB -0.510 31.309 31.823 -0.008 0.000 1.011 22 V HN 0.656 nan 8.190 nan 0.000 0.426 23 Q N -0.645 119.198 119.800 0.072 0.000 2.364 23 Q HA -0.102 4.238 4.340 0.000 0.000 0.207 23 Q C 0.878 176.950 176.000 0.120 0.000 0.970 23 Q CA 1.704 57.560 55.803 0.089 0.000 0.888 23 Q CB -0.330 28.446 28.738 0.064 0.000 0.951 23 Q HN 0.661 nan 8.270 nan 0.000 0.469 24 N N -0.098 118.666 118.700 0.106 0.000 2.458 24 N HA 0.144 4.884 4.740 0.000 0.000 0.274 24 N C -0.397 175.156 175.510 0.071 0.000 1.242 24 N CA -0.354 52.753 53.050 0.094 0.000 0.904 24 N CB 0.206 38.727 38.487 0.057 0.000 1.206 24 N HN 0.156 nan 8.380 nan 0.000 0.510 25 F N 0.645 120.552 119.950 -0.072 0.000 2.234 25 F HA 0.028 4.555 4.527 0.000 0.000 0.299 25 F C -0.279 175.299 175.800 -0.370 0.000 1.087 25 F CA 0.988 58.849 58.000 -0.231 0.000 1.340 25 F CB 0.126 38.949 39.000 -0.295 0.000 1.031 25 F HN 0.011 nan 8.300 nan 0.000 0.500 26 Y N 0.007 120.283 120.300 -0.040 0.000 2.409 26 Y HA 0.388 4.938 4.550 0.000 0.000 0.339 26 Y C 0.348 176.229 175.900 -0.032 0.000 1.033 26 Y CA -1.492 56.536 58.100 -0.120 0.000 1.094 26 Y CB 1.138 39.605 38.460 0.011 0.000 1.210 26 Y HN -0.212 nan 8.280 nan 0.000 0.456 27 M N 1.872 121.533 119.600 0.101 0.000 2.247 27 M HA -0.115 4.365 4.480 0.000 0.000 0.318 27 M C 1.707 178.129 176.300 0.204 0.000 1.054 27 M CA 0.811 56.196 55.300 0.142 0.000 1.117 27 M CB 0.435 33.151 32.600 0.193 0.000 1.515 27 M HN 0.798 nan 8.290 nan 0.000 0.442 28 Q N 1.055 120.935 119.800 0.135 0.000 2.248 28 Q HA -0.272 4.068 4.340 0.000 0.000 0.208 28 Q C 1.128 177.186 176.000 0.096 0.000 0.984 28 Q CA 1.929 57.795 55.803 0.104 0.000 0.875 28 Q CB 0.171 28.950 28.738 0.067 0.000 0.910 28 Q HN 0.764 nan 8.270 nan 0.000 0.433 29 Q N -1.904 117.966 119.800 0.116 0.000 2.398 29 Q HA -0.032 4.308 4.340 0.000 0.000 0.204 29 Q C 0.734 176.682 176.000 -0.085 0.000 0.932 29 Q CA 0.732 56.541 55.803 0.010 0.000 0.916 29 Q CB 0.129 28.847 28.738 -0.034 0.000 1.024 29 Q HN 0.399 nan 8.270 nan 0.000 0.504 30 Y N -0.078 120.232 120.300 0.016 0.000 2.396 30 Y HA 0.019 4.569 4.550 -0.000 0.000 0.292 30 Y C 2.358 178.246 175.900 -0.020 0.000 1.128 30 Y CA 0.678 58.776 58.100 -0.004 0.000 1.194 30 Y CB 0.237 38.707 38.460 0.017 0.000 1.124 30 Y HN 0.039 nan 8.280 nan 0.000 0.543 31 Q N 0.466 120.379 119.800 0.189 0.000 2.046 31 Q HA -0.045 4.295 4.340 0.000 0.000 0.200 31 Q C 0.183 176.219 176.000 0.059 0.000 0.975 31 Q CA 1.306 57.180 55.803 0.119 0.000 0.836 31 Q CB 0.142 28.979 28.738 0.165 0.000 0.896 31 Q HN 0.296 nan 8.270 nan 0.000 0.428 32 N N -1.475 117.254 118.700 0.048 0.000 3.201 32 N HA 0.332 5.072 4.740 0.000 0.000 0.344 32 N C -0.906 174.602 175.510 -0.003 0.000 1.465 32 N CA 0.022 53.085 53.050 0.021 0.000 0.731 32 N CB 1.378 39.881 38.487 0.028 0.000 1.677 32 N HN 0.105 nan 8.380 nan 0.000 0.631 33 S N -0.004 115.692 115.700 -0.007 0.000 2.707 33 S HA 0.688 5.158 4.470 0.000 0.000 0.276 33 S C 0.150 174.742 174.600 -0.013 0.000 1.179 33 S CA -0.628 57.561 58.200 -0.019 0.000 0.992 33 S CB 0.705 63.895 63.200 -0.017 0.000 1.030 33 S HN 0.396 nan 8.310 nan 0.000 0.554 34 I N 0.520 121.078 120.570 -0.019 0.000 2.582 34 I HA 0.380 4.550 4.170 0.000 0.000 0.292 34 I C -1.085 175.024 176.117 -0.012 0.000 1.066 34 I CA -0.924 60.368 61.300 -0.013 0.000 1.053 34 I CB 1.857 39.846 38.000 -0.019 0.000 1.241 34 I HN 0.444 nan 8.210 nan 0.000 0.421 35 D N 3.787 124.183 120.400 -0.006 0.000 2.313 35 D HA 0.468 5.108 4.640 0.000 0.000 0.247 35 D C 0.203 176.499 176.300 -0.007 0.000 1.094 35 D CA -0.038 53.959 54.000 -0.006 0.000 0.925 35 D CB 1.760 42.559 40.800 -0.002 0.000 1.188 35 D HN 0.632 nan 8.370 nan 0.000 0.430 36 A N 0.000 122.816 122.820 -0.007 0.000 2.254 36 A HA 0.000 4.320 4.320 0.000 0.000 0.244 36 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 36 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 36 A HN 0.000 nan 8.150 nan 0.000 0.486