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 2zt9_1_F DATA FIRST_RESID 1 DATA SEQUENCE MSGELLNAAL LSFGLIFVGW ALGALLLKIQ GA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 S N -2.479 113.223 115.700 0.003 0.000 2.298 2 S HA 0.156 4.626 4.470 0.000 0.000 0.249 2 S C 1.179 175.781 174.600 0.002 0.000 0.952 2 S CA 0.368 58.569 58.200 0.003 0.000 1.557 2 S CB 0.013 63.214 63.200 0.001 0.000 1.218 2 S HN 0.636 nan 8.310 nan 0.000 0.613 3 G N 1.718 110.520 108.800 0.002 0.000 2.430 3 G HA2 0.005 3.965 3.960 0.000 0.000 0.216 3 G HA3 0.005 3.965 3.960 0.000 0.000 0.216 3 G C 1.148 176.051 174.900 0.006 0.000 1.146 3 G CA 0.933 46.035 45.100 0.002 0.000 0.793 3 G HN 0.578 nan 8.290 nan 0.000 0.537 4 E N -0.089 120.116 120.200 0.007 0.000 2.107 4 E HA 0.003 4.353 4.350 0.000 0.000 0.191 4 E C 2.355 178.962 176.600 0.012 0.000 0.982 4 E CA 0.273 56.679 56.400 0.010 0.000 0.809 4 E CB -0.082 29.623 29.700 0.009 0.000 0.756 4 E HN 0.408 nan 8.360 nan 0.000 0.459 5 L N 0.779 122.008 121.223 0.011 0.000 1.989 5 L HA -0.202 4.138 4.340 0.000 0.000 0.211 5 L C 2.549 179.428 176.870 0.014 0.000 1.071 5 L CA 1.221 56.069 54.840 0.013 0.000 0.749 5 L CB -0.192 41.873 42.059 0.010 0.000 0.890 5 L HN 0.223 nan 8.230 nan 0.000 0.431 6 L N 0.085 121.313 121.223 0.009 0.000 2.275 6 L HA -0.205 4.135 4.340 0.000 0.000 0.215 6 L C 2.312 179.189 176.870 0.011 0.000 1.119 6 L CA 1.093 55.936 54.840 0.005 0.000 0.790 6 L CB -0.548 41.508 42.059 -0.005 0.000 0.919 6 L HN 0.412 nan 8.230 nan 0.000 0.443 7 N N -0.020 118.689 118.700 0.015 0.000 2.106 7 N HA -0.150 4.590 4.740 0.000 0.000 0.188 7 N C 1.792 177.322 175.510 0.034 0.000 1.029 7 N CA 1.514 54.577 53.050 0.022 0.000 0.848 7 N CB 0.055 38.553 38.487 0.018 0.000 1.007 7 N HN 0.422 nan 8.380 nan 0.000 0.423 8 A N 0.744 123.584 122.820 0.033 0.000 1.898 8 A HA 0.118 4.439 4.320 0.000 0.000 0.216 8 A C 2.415 180.034 177.584 0.059 0.000 1.181 8 A CA 1.779 53.841 52.037 0.041 0.000 0.620 8 A CB -0.973 18.046 19.000 0.032 0.000 0.819 8 A HN 0.406 nan 8.150 nan 0.000 0.442 9 A N -0.177 122.675 122.820 0.054 0.000 1.841 9 A HA -0.105 4.215 4.320 0.000 0.000 0.216 9 A C 2.003 179.651 177.584 0.107 0.000 1.199 9 A CA 1.891 53.971 52.037 0.072 0.000 0.621 9 A CB -0.827 18.197 19.000 0.039 0.000 0.835 9 A HN 0.403 nan 8.150 nan 0.000 0.445 10 L N -0.579 120.683 121.223 0.065 0.000 2.051 10 L HA -0.200 4.140 4.340 0.000 0.000 0.214 10 L C 2.569 179.538 176.870 0.165 0.000 1.076 10 L CA 1.630 56.516 54.840 0.077 0.000 0.758 10 L CB -0.929 41.148 42.059 0.030 0.000 0.890 10 L HN 0.409 nan 8.230 nan 0.000 0.433 11 L N -1.259 120.039 121.223 0.126 0.000 2.044 11 L HA -0.188 4.152 4.340 0.000 0.000 0.205 11 L C 2.594 179.552 176.870 0.146 0.000 1.075 11 L CA 1.451 56.366 54.840 0.125 0.000 0.747 11 L CB -0.449 41.659 42.059 0.081 0.000 0.903 11 L HN 0.442 nan 8.230 nan 0.000 0.435 12 S N -0.794 114.987 115.700 0.135 0.000 2.428 12 S HA -0.205 4.265 4.470 0.000 0.000 0.230 12 S C 1.927 176.614 174.600 0.146 0.000 1.014 12 S CA 0.646 58.911 58.200 0.109 0.000 0.957 12 S CB -0.765 62.482 63.200 0.078 0.000 0.784 12 S HN 0.395 nan 8.310 nan 0.000 0.499 13 F N 2.859 122.856 119.950 0.078 0.000 2.084 13 F HA 0.151 4.678 4.527 0.000 0.000 0.296 13 F C 2.409 178.351 175.800 0.238 0.000 1.111 13 F CA 1.530 59.613 58.000 0.137 0.000 1.224 13 F CB -0.784 38.306 39.000 0.150 0.000 0.991 13 F HN 0.313 nan 8.300 nan 0.000 0.471 14 G N 0.183 109.310 108.800 0.545 0.000 2.430 14 G HA2 -0.116 3.844 3.960 0.000 0.000 0.216 14 G HA3 -0.116 3.844 3.960 0.000 0.000 0.216 14 G C 1.619 176.717 174.900 0.329 0.000 1.146 14 G CA 0.651 46.062 45.100 0.518 0.000 0.793 14 G HN 0.398 nan 8.290 nan 0.000 0.537 15 L N 0.072 121.408 121.223 0.188 0.000 2.201 15 L HA 0.055 4.395 4.340 0.000 0.000 0.212 15 L C 2.659 179.566 176.870 0.062 0.000 1.105 15 L CA 0.264 55.172 54.840 0.113 0.000 0.775 15 L CB -0.239 41.864 42.059 0.074 0.000 0.913 15 L HN 0.172 nan 8.230 nan 0.000 0.440 16 I N -0.706 119.847 120.570 -0.029 0.000 2.127 16 I HA -0.339 3.831 4.170 0.000 0.000 0.241 16 I C 2.226 178.275 176.117 -0.114 0.000 1.075 16 I CA 1.778 62.967 61.300 -0.185 0.000 1.334 16 I CB -0.247 37.489 38.000 -0.440 0.000 1.040 16 I HN 0.069 nan 8.210 nan 0.000 0.405 17 F N -0.207 119.802 119.950 0.099 0.000 2.161 17 F HA -0.214 4.313 4.527 0.000 0.000 0.300 17 F C 2.384 178.252 175.800 0.114 0.000 1.089 17 F CA 1.136 59.243 58.000 0.178 0.000 1.282 17 F CB -1.037 38.028 39.000 0.107 0.000 1.010 17 F HN -0.131 nan 8.300 nan 0.000 0.485 18 V N 0.033 120.095 119.914 0.245 0.000 2.343 18 V HA -0.230 3.890 4.120 0.000 0.000 0.247 18 V C 2.642 178.806 176.094 0.117 0.000 1.051 18 V CA 1.968 64.355 62.300 0.144 0.000 1.036 18 V CB -1.579 30.311 31.823 0.112 0.000 0.654 18 V HN 0.472 nan 8.190 nan 0.000 0.451 19 G N -1.165 107.701 108.800 0.111 0.000 2.404 19 G HA2 -0.280 3.680 3.960 0.000 0.000 0.215 19 G HA3 -0.280 3.680 3.960 0.000 0.000 0.215 19 G C 1.307 176.303 174.900 0.160 0.000 1.174 19 G CA 0.743 45.898 45.100 0.092 0.000 0.780 19 G HN 0.528 nan 8.290 nan 0.000 0.537 20 W N 2.126 123.395 121.300 -0.051 0.000 2.315 20 W HA -0.091 4.569 4.660 0.000 0.000 0.323 20 W C 2.721 179.242 176.519 0.003 0.000 1.233 20 W CA 2.055 59.374 57.345 -0.042 0.000 1.267 20 W CB -0.959 28.456 29.460 -0.075 0.000 1.160 20 W HN 0.300 nan 8.180 nan 0.000 0.474 21 A N 0.362 123.219 122.820 0.063 0.000 1.892 21 A HA -0.247 4.073 4.320 0.000 0.000 0.218 21 A C 2.320 179.904 177.584 0.000 0.000 1.188 21 A CA 2.153 54.141 52.037 -0.082 0.000 0.631 21 A CB -1.291 17.673 19.000 -0.059 0.000 0.822 21 A HN 0.423 nan 8.150 nan 0.000 0.447 22 L N -0.991 120.262 121.223 0.050 0.000 2.201 22 L HA -0.049 4.291 4.340 0.000 0.000 0.212 22 L C 2.537 179.440 176.870 0.054 0.000 1.105 22 L CA 0.897 55.763 54.840 0.043 0.000 0.775 22 L CB -0.304 41.783 42.059 0.046 0.000 0.913 22 L HN 0.489 nan 8.230 nan 0.000 0.440 23 G N -1.308 107.547 108.800 0.092 0.000 2.395 23 G HA2 -0.189 3.772 3.960 0.000 0.000 0.214 23 G HA3 -0.189 3.772 3.960 0.000 0.000 0.214 23 G C 1.688 176.643 174.900 0.091 0.000 1.177 23 G CA 0.576 45.735 45.100 0.099 0.000 0.794 23 G HN 0.460 nan 8.290 nan 0.000 0.532 24 A N 0.720 123.603 122.820 0.105 0.000 1.892 24 A HA -0.027 4.293 4.320 0.000 0.000 0.218 24 A C 2.379 179.975 177.584 0.019 0.000 1.188 24 A CA 1.515 53.584 52.037 0.054 0.000 0.631 24 A CB -0.647 18.335 19.000 -0.030 0.000 0.822 24 A HN 0.361 nan 8.150 nan 0.000 0.447 25 L N -0.730 120.497 121.223 0.006 0.000 1.956 25 L HA -0.210 4.130 4.340 0.000 0.000 0.216 25 L C 2.461 179.338 176.870 0.011 0.000 1.073 25 L CA 1.579 56.419 54.840 0.001 0.000 0.762 25 L CB -0.336 41.723 42.059 0.000 0.000 0.889 25 L HN 0.315 nan 8.230 nan 0.000 0.433 26 L N -0.288 120.947 121.223 0.019 0.000 2.129 26 L HA -0.280 4.060 4.340 0.000 0.000 0.212 26 L C 2.520 179.402 176.870 0.019 0.000 1.087 26 L CA 1.751 56.602 54.840 0.019 0.000 0.757 26 L CB -1.110 40.963 42.059 0.023 0.000 0.896 26 L HN 0.401 nan 8.230 nan 0.000 0.434 27 L N -0.955 120.283 121.223 0.026 0.000 2.072 27 L HA -0.199 4.141 4.340 0.000 0.000 0.205 27 L C 2.657 179.538 176.870 0.018 0.000 1.079 27 L CA 1.012 55.867 54.840 0.025 0.000 0.752 27 L CB -0.326 41.756 42.059 0.038 0.000 0.906 27 L HN 0.224 nan 8.230 nan 0.000 0.436 28 K N 0.281 120.689 120.400 0.013 0.000 2.026 28 K HA -0.203 4.117 4.320 0.000 0.000 0.208 28 K C 2.005 178.609 176.600 0.006 0.000 1.048 28 K CA 1.715 58.006 56.287 0.007 0.000 0.929 28 K CB -0.460 32.040 32.500 0.001 0.000 0.713 28 K HN 0.358 nan 8.250 nan 0.000 0.439 29 I N 1.441 122.015 120.570 0.006 0.000 3.083 29 I HA -0.252 3.918 4.170 0.000 0.000 0.273 29 I C 2.091 178.212 176.117 0.006 0.000 1.297 29 I CA 1.174 62.477 61.300 0.005 0.000 1.452 29 I CB -0.047 37.956 38.000 0.005 0.000 1.078 29 I HN 0.217 nan 8.210 nan 0.000 0.484 30 Q N 0.938 120.743 119.800 0.008 0.000 2.392 30 Q HA 0.265 4.605 4.340 0.000 0.000 0.219 30 Q C 1.113 177.117 176.000 0.007 0.000 0.895 30 Q CA 0.682 56.489 55.803 0.008 0.000 0.929 30 Q CB 0.387 29.131 28.738 0.010 0.000 1.077 30 Q HN 0.346 nan 8.270 nan 0.000 0.532 31 G N 0.988 109.793 108.800 0.008 0.000 2.756 31 G HA2 -0.015 3.945 3.960 0.000 0.000 0.272 31 G HA3 -0.015 3.945 3.960 0.000 0.000 0.272 31 G C 0.123 175.029 174.900 0.009 0.000 1.128 31 G CA -0.144 44.961 45.100 0.007 0.000 1.145 31 G HN 0.725 nan 8.290 nan 0.000 0.545 32 A N 0.000 122.827 122.820 0.011 0.000 0.000 32 A HA 0.000 4.320 4.320 0.000 0.000 0.000 32 A CA 0.000 52.045 52.037 0.013 0.000 0.000 32 A CB 0.000 19.011 19.000 0.018 0.000 0.000 32 A HN 0.000 nan 8.150 nan 0.000 0.000