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 1uz9_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTP 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.843 175.800 0.072 0.000 0.967 1 F CA 0.000 58.028 58.000 0.046 0.000 1.383 1 F CB 0.000 39.021 39.000 0.036 0.000 1.145 2 V N 1.166 121.204 119.914 0.207 0.000 2.343 2 V HA -0.270 3.851 4.120 0.001 0.000 0.247 2 V C 2.100 178.297 176.094 0.172 0.000 1.051 2 V CA 2.453 64.859 62.300 0.176 0.000 1.036 2 V CB -0.499 31.389 31.823 0.109 0.000 0.654 2 V HN 0.335 nan 8.190 nan 0.000 0.451 3 N N 0.182 118.947 118.700 0.108 0.000 2.166 3 N HA -0.195 4.546 4.740 0.001 0.000 0.186 3 N C 1.911 177.479 175.510 0.096 0.000 1.019 3 N CA 1.348 54.447 53.050 0.081 0.000 0.856 3 N CB -0.345 38.163 38.487 0.036 0.000 0.993 3 N HN 0.578 nan 8.380 nan 0.000 0.426 4 Q N -0.538 119.338 119.800 0.126 0.000 2.119 4 Q HA -0.104 4.236 4.340 0.001 0.000 0.201 4 Q C 1.880 177.965 176.000 0.143 0.000 0.972 4 Q CA 1.178 57.062 55.803 0.134 0.000 0.847 4 Q CB -0.350 28.494 28.738 0.176 0.000 0.903 4 Q HN 0.584 nan 8.270 nan 0.000 0.433 5 H N 0.391 119.527 119.070 0.110 0.000 2.321 5 H HA -0.079 4.477 4.556 0.001 0.000 0.300 5 H C 1.567 176.932 175.328 0.062 0.000 1.087 5 H CA 1.645 57.743 56.048 0.083 0.000 1.319 5 H CB -0.108 29.699 29.762 0.075 0.000 1.379 5 H HN 0.161 nan 8.280 nan 0.000 0.501 6 L N -0.785 120.429 121.223 -0.015 0.000 2.017 6 L HA -0.201 4.140 4.340 0.001 0.000 0.208 6 L C 3.016 179.910 176.870 0.040 0.000 1.073 6 L CA 1.186 56.016 54.840 -0.017 0.000 0.745 6 L CB -0.849 41.270 42.059 0.101 0.000 0.894 6 L HN 0.494 nan 8.230 nan 0.000 0.432 7 C N 0.771 120.103 119.300 0.052 0.000 2.413 7 C HA -0.115 4.346 4.460 0.001 0.000 0.276 7 C C 2.935 177.939 174.990 0.023 0.000 1.236 7 C CA 0.995 60.052 59.018 0.064 0.000 1.735 7 C CB -1.306 26.460 27.740 0.042 0.000 2.031 7 C HN 0.647 nan 8.230 nan 0.000 0.474 8 G N 0.284 109.062 108.800 -0.037 0.000 2.442 8 G HA2 -0.196 3.765 3.960 0.001 0.000 0.219 8 G HA3 -0.196 3.765 3.960 0.001 0.000 0.219 8 G C 1.823 176.574 174.900 -0.249 0.000 1.141 8 G CA 1.309 46.347 45.100 -0.103 0.000 0.763 8 G HN 0.641 nan 8.290 nan 0.000 0.554 9 S N 0.280 115.806 115.700 -0.289 0.000 2.370 9 S HA -0.150 4.320 4.470 0.001 0.000 0.226 9 S C 2.023 176.419 174.600 -0.340 0.000 1.033 9 S CA 1.225 59.212 58.200 -0.354 0.000 1.011 9 S CB -0.529 62.421 63.200 -0.417 0.000 0.852 9 S HN 0.558 nan 8.310 nan 0.000 0.457 10 H N 0.972 119.951 119.070 -0.152 0.000 2.428 10 H HA 0.146 4.703 4.556 0.001 0.000 0.296 10 H C 2.168 177.419 175.328 -0.129 0.000 1.062 10 H CA 0.904 56.883 56.048 -0.115 0.000 1.350 10 H CB -0.312 29.401 29.762 -0.082 0.000 1.403 10 H HN 0.304 nan 8.280 nan 0.000 0.533 11 L N 0.803 121.999 121.223 -0.045 0.000 2.046 11 L HA -0.158 4.183 4.340 0.001 0.000 0.208 11 L C 2.833 179.571 176.870 -0.220 0.000 1.077 11 L CA 1.175 55.954 54.840 -0.102 0.000 0.747 11 L CB -0.356 41.661 42.059 -0.070 0.000 0.896 11 L HN 0.163 nan 8.230 nan 0.000 0.432 12 V N -1.657 118.073 119.914 -0.307 0.000 2.427 12 V HA -0.216 3.905 4.120 0.001 0.000 0.248 12 V C 2.270 178.232 176.094 -0.221 0.000 1.051 12 V CA 1.718 63.806 62.300 -0.353 0.000 1.048 12 V CB -0.975 30.650 31.823 -0.329 0.000 0.666 12 V HN 0.694 nan 8.190 nan 0.000 0.456 13 E N 2.157 122.267 120.200 -0.150 0.000 2.106 13 E HA -0.137 4.214 4.350 0.001 0.000 0.192 13 E C 2.140 178.735 176.600 -0.009 0.000 0.984 13 E CA 1.530 57.896 56.400 -0.057 0.000 0.806 13 E CB -0.564 29.088 29.700 -0.079 0.000 0.750 13 E HN 0.620 nan 8.360 nan 0.000 0.458 14 A N 1.805 124.586 122.820 -0.065 0.000 1.898 14 A HA -0.047 4.274 4.320 0.001 0.000 0.216 14 A C 2.326 179.835 177.584 -0.126 0.000 1.181 14 A CA 1.046 53.047 52.037 -0.061 0.000 0.620 14 A CB -0.678 18.288 19.000 -0.057 0.000 0.819 14 A HN 0.262 nan 8.150 nan 0.000 0.442 15 L N -1.951 119.095 121.223 -0.294 0.000 2.083 15 L HA -0.214 4.127 4.340 0.001 0.000 0.209 15 L C 2.580 179.241 176.870 -0.348 0.000 1.083 15 L CA 1.783 56.321 54.840 -0.504 0.000 0.752 15 L CB -0.642 40.728 42.059 -1.149 0.000 0.899 15 L HN 0.602 nan 8.230 nan 0.000 0.433 16 Y N 0.401 120.524 120.300 -0.295 0.000 2.128 16 Y HA -0.313 4.237 4.550 0.000 0.000 0.284 16 Y C 2.344 178.280 175.900 0.061 0.000 1.154 16 Y CA 1.783 59.948 58.100 0.110 0.000 1.149 16 Y CB -0.209 38.329 38.460 0.131 0.000 0.976 16 Y HN 0.024 nan 8.280 nan 0.000 0.505 17 L N -0.910 120.302 121.223 -0.019 0.000 2.044 17 L HA -0.118 4.222 4.340 0.001 0.000 0.205 17 L C 2.355 179.170 176.870 -0.092 0.000 1.075 17 L CA 1.450 56.241 54.840 -0.081 0.000 0.747 17 L CB -0.798 41.270 42.059 0.015 0.000 0.903 17 L HN 0.137 nan 8.230 nan 0.000 0.435 18 V N -1.388 118.486 119.914 -0.066 0.000 2.343 18 V HA -0.323 3.798 4.120 0.001 0.000 0.247 18 V C 2.389 178.461 176.094 -0.037 0.000 1.051 18 V CA 1.913 64.185 62.300 -0.048 0.000 1.036 18 V CB -0.542 31.253 31.823 -0.047 0.000 0.654 18 V HN 0.613 nan 8.190 nan 0.000 0.451 19 C N -0.653 118.632 119.300 -0.024 0.000 2.533 19 C HA 0.454 4.915 4.460 0.001 0.000 0.272 19 C C 1.938 176.927 174.990 -0.001 0.000 1.371 19 C CA -0.090 58.949 59.018 0.034 0.000 1.758 19 C CB -1.194 26.642 27.740 0.160 0.000 1.972 19 C HN 0.808 nan 8.230 nan 0.000 0.522 20 G N 1.078 109.825 108.800 -0.088 0.000 2.596 20 G HA2 -0.420 3.541 3.960 0.001 0.000 0.295 20 G HA3 -0.420 3.541 3.960 0.001 0.000 0.295 20 G C 0.885 175.739 174.900 -0.078 0.000 1.240 20 G CA 0.723 45.748 45.100 -0.125 0.000 0.985 20 G HN 0.450 nan 8.290 nan 0.000 0.555 21 E N 0.505 120.677 120.200 -0.046 0.000 2.267 21 E HA -0.153 4.197 4.350 0.001 0.000 0.197 21 E C 2.638 179.240 176.600 0.004 0.000 0.998 21 E CA 1.375 57.764 56.400 -0.019 0.000 0.830 21 E CB -0.109 29.584 29.700 -0.013 0.000 0.751 21 E HN 0.556 nan 8.360 nan 0.000 0.491 22 R N -0.076 120.435 120.500 0.018 0.000 2.148 22 R HA 0.029 4.369 4.340 0.001 0.000 0.227 22 R C 1.388 177.722 176.300 0.056 0.000 1.103 22 R CA 0.452 56.575 56.100 0.038 0.000 0.983 22 R CB -0.378 29.953 30.300 0.052 0.000 0.874 22 R HN 0.251 nan 8.270 nan 0.000 0.451 23 G N 0.766 109.615 108.800 0.081 0.000 2.752 23 G HA2 -0.270 3.691 3.960 0.001 0.000 0.234 23 G HA3 -0.270 3.691 3.960 0.001 0.000 0.234 23 G C -0.263 174.777 174.900 0.232 0.000 1.367 23 G CA 0.051 45.208 45.100 0.095 0.000 0.879 23 G HN 0.384 nan 8.290 nan 0.000 0.563 24 F N -3.741 116.279 119.950 0.117 0.000 2.741 24 F HA 0.759 5.287 4.527 0.001 0.000 0.313 24 F C -1.043 174.898 175.800 0.235 0.000 1.153 24 F CA -1.839 56.254 58.000 0.154 0.000 0.931 24 F CB 1.411 40.490 39.000 0.132 0.000 1.335 24 F HN 0.918 nan 8.300 nan 0.000 0.460 25 F N 3.218 123.349 119.950 0.301 0.000 2.403 25 F HA 0.529 5.056 4.527 0.001 0.000 0.355 25 F C -1.649 174.354 175.800 0.339 0.000 1.119 25 F CA -1.444 56.673 58.000 0.194 0.000 1.007 25 F CB 0.801 39.860 39.000 0.098 0.000 1.194 25 F HN 0.588 nan 8.300 nan 0.000 0.443 26 Y N 5.599 125.821 120.300 -0.129 0.000 2.341 26 Y HA 0.546 5.097 4.550 0.002 0.000 0.340 26 Y C -0.651 174.952 175.900 -0.494 0.000 0.997 26 Y CA -0.350 57.655 58.100 -0.159 0.000 1.149 26 Y CB 1.099 39.634 38.460 0.126 0.000 1.171 26 Y HN 0.664 nan 8.280 nan 0.000 0.494 27 T N 8.623 122.455 114.554 -1.202 0.000 2.971 27 T HA 0.532 4.883 4.350 0.001 0.000 0.304 27 T C -2.549 171.600 174.700 -0.919 0.000 1.038 27 T CA -1.507 59.983 62.100 -1.017 0.000 1.007 27 T CB 0.734 69.199 68.868 -0.671 0.000 1.055 27 T HN 0.637 nan 8.240 nan 0.000 0.451 28 P HA 0.000 nan 4.420 nan 0.000 0.216 28 P CA 0.000 62.899 63.100 -0.335 0.000 0.800 28 P CB 0.000 31.634 31.700 -0.110 0.000 0.726