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 2d2c_1_U DATA FIRST_RESID 1 DATA SEQUENCE IDVLGWVALL VVFTWSIAMV VWGRNGL 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.178 176.117 0.101 0.000 1.063 1 I CA 0.000 61.338 61.300 0.064 0.000 1.566 1 I CB 0.000 38.029 38.000 0.049 0.000 1.214 2 D N 2.314 122.797 120.400 0.138 0.000 2.565 2 D HA -0.289 4.351 4.640 0.000 0.000 0.189 2 D C 1.691 178.140 176.300 0.247 0.000 1.052 2 D CA 2.676 56.780 54.000 0.175 0.000 0.889 2 D CB -1.075 39.881 40.800 0.259 0.000 0.911 2 D HN 0.343 nan 8.370 nan 0.000 0.464 3 V N 0.355 120.506 119.914 0.396 0.000 2.512 3 V HA -0.457 3.663 4.120 0.000 0.000 0.177 3 V C 2.534 178.860 176.094 0.387 0.000 1.038 3 V CA 2.681 65.231 62.300 0.416 0.000 1.302 3 V CB -1.314 30.596 31.823 0.144 0.000 1.129 3 V HN 0.457 nan 8.190 nan 0.000 0.483 4 L N 0.221 121.536 121.223 0.154 0.000 2.129 4 L HA -0.141 4.199 4.340 0.000 0.000 0.212 4 L C 2.378 179.235 176.870 -0.021 0.000 1.087 4 L CA 1.731 56.602 54.840 0.052 0.000 0.757 4 L CB -0.941 41.118 42.059 0.001 0.000 0.896 4 L HN 0.669 nan 8.230 nan 0.000 0.434 5 G N -1.611 107.140 108.800 -0.081 0.000 2.687 5 G HA2 -0.204 3.756 3.960 0.000 0.000 0.209 5 G HA3 -0.204 3.756 3.960 0.000 0.000 0.209 5 G C 0.684 175.172 174.900 -0.687 0.000 1.146 5 G CA 0.267 45.157 45.100 -0.351 0.000 0.787 5 G HN 0.469 nan 8.290 nan 0.000 0.532 6 W N -1.943 119.325 121.300 -0.054 0.000 4.168 6 W HA 0.191 4.851 4.660 0.000 0.000 0.211 6 W C 2.053 178.487 176.519 -0.141 0.000 1.002 6 W CA 0.078 57.381 57.345 -0.069 0.000 1.903 6 W CB -0.202 29.237 29.460 -0.036 0.000 0.828 6 W HN -0.082 nan 8.180 nan 0.000 0.876 7 V N 1.866 121.854 119.914 0.123 0.000 2.214 7 V HA -0.380 3.740 4.120 0.000 0.000 0.247 7 V C 2.417 178.421 176.094 -0.150 0.000 1.051 7 V CA 2.852 65.144 62.300 -0.014 0.000 1.003 7 V CB -1.884 29.927 31.823 -0.020 0.000 0.635 7 V HN 0.223 nan 8.190 nan 0.000 0.447 8 A N -0.276 122.452 122.820 -0.154 0.000 1.985 8 A HA -0.219 4.101 4.320 0.000 0.000 0.223 8 A C 1.903 179.231 177.584 -0.427 0.000 1.189 8 A CA 2.271 54.176 52.037 -0.219 0.000 0.658 8 A CB -0.639 18.265 19.000 -0.159 0.000 0.820 8 A HN 0.497 nan 8.150 nan 0.000 0.464 9 L N -2.549 118.366 121.223 -0.514 0.000 2.504 9 L HA 0.065 4.405 4.340 0.000 0.000 0.170 9 L C 2.034 178.062 176.870 -1.404 0.000 1.382 9 L CA 0.374 54.498 54.840 -1.194 0.000 3.039 9 L CB -0.997 40.824 42.059 -0.398 0.000 2.961 9 L HN 0.417 nan 8.230 nan 0.000 1.046 10 L N 0.231 121.085 121.223 -0.616 0.000 2.324 10 L HA -0.356 3.984 4.340 0.000 0.000 0.237 10 L C 2.225 179.017 176.870 -0.129 0.000 1.137 10 L CA 2.397 57.202 54.840 -0.058 0.000 0.855 10 L CB -1.110 41.006 42.059 0.094 0.000 0.961 10 L HN 0.294 nan 8.230 nan 0.000 0.446 11 V N -1.118 118.690 119.914 -0.176 0.000 2.220 11 V HA -0.429 3.691 4.120 0.000 0.000 0.250 11 V C 2.398 178.463 176.094 -0.049 0.000 1.053 11 V CA 2.612 64.850 62.300 -0.104 0.000 1.019 11 V CB -1.004 30.732 31.823 -0.146 0.000 0.646 11 V HN 0.483 nan 8.190 nan 0.000 0.455 12 V N -0.416 119.406 119.914 -0.152 0.000 2.453 12 V HA -0.307 3.813 4.120 0.000 0.000 0.252 12 V C 2.135 178.428 176.094 0.332 0.000 1.068 12 V CA 2.376 64.721 62.300 0.076 0.000 1.070 12 V CB -0.998 30.822 31.823 -0.005 0.000 0.664 12 V HN 0.513 nan 8.190 nan 0.000 0.461 13 F N 0.453 120.491 119.950 0.147 0.000 2.250 13 F HA -0.202 4.325 4.527 0.000 0.000 0.301 13 F C 2.436 178.311 175.800 0.125 0.000 1.077 13 F CA 1.255 59.328 58.000 0.121 0.000 1.348 13 F CB -0.563 38.491 39.000 0.090 0.000 1.040 13 F HN 0.222 nan 8.300 nan 0.000 0.509 14 T N -1.881 112.869 114.554 0.327 0.000 3.035 14 T HA -0.136 4.214 4.350 0.000 0.000 0.259 14 T C 1.300 176.156 174.700 0.260 0.000 1.078 14 T CA 0.323 62.563 62.100 0.234 0.000 1.132 14 T CB -0.344 68.632 68.868 0.179 0.000 0.900 14 T HN 0.358 nan 8.240 nan 0.000 0.480 15 W N 2.273 123.627 121.300 0.091 0.000 2.358 15 W HA 0.033 4.693 4.660 -0.000 0.000 0.303 15 W C 2.445 179.016 176.519 0.087 0.000 1.208 15 W CA 0.763 58.150 57.345 0.070 0.000 1.274 15 W CB -0.655 28.836 29.460 0.050 0.000 1.138 15 W HN 0.123 nan 8.180 nan 0.000 0.515 16 S N -0.132 115.718 115.700 0.250 0.000 2.723 16 S HA -0.011 4.459 4.470 0.000 0.000 0.231 16 S C 1.292 175.924 174.600 0.053 0.000 0.967 16 S CA 1.038 59.307 58.200 0.115 0.000 0.958 16 S CB -0.701 62.620 63.200 0.202 0.000 0.778 16 S HN 0.295 nan 8.310 nan 0.000 0.537 17 I N -0.767 119.833 120.570 0.050 0.000 4.433 17 I HA 0.225 4.395 4.170 0.000 0.000 0.322 17 I C 2.260 178.381 176.117 0.007 0.000 1.284 17 I CA 0.491 61.811 61.300 0.034 0.000 1.269 17 I CB -0.485 37.553 38.000 0.062 0.000 1.219 17 I HN 0.252 nan 8.210 nan 0.000 0.436 18 A N 2.485 125.299 122.820 -0.011 0.000 1.821 18 A HA -0.208 4.112 4.320 0.000 0.000 0.215 18 A C 2.274 179.810 177.584 -0.080 0.000 1.214 18 A CA 2.135 54.152 52.037 -0.034 0.000 0.608 18 A CB -0.715 18.266 19.000 -0.031 0.000 0.862 18 A HN 0.378 nan 8.150 nan 0.000 0.448 19 M N -0.149 119.307 119.600 -0.241 0.000 2.260 19 M HA -0.077 4.403 4.480 0.000 0.000 0.261 19 M C 1.618 177.912 176.300 -0.010 0.000 1.066 19 M CA 1.631 56.812 55.300 -0.197 0.000 1.082 19 M CB -1.405 30.935 32.600 -0.433 0.000 1.388 19 M HN 0.050 nan 8.290 nan 0.000 0.419 20 V N 1.018 120.910 119.914 -0.036 0.000 2.295 20 V HA -0.222 3.898 4.120 0.000 0.000 0.246 20 V C 2.760 178.866 176.094 0.020 0.000 1.049 20 V CA 1.903 64.205 62.300 0.003 0.000 1.024 20 V CB -1.026 30.787 31.823 -0.016 0.000 0.648 20 V HN 0.587 nan 8.190 nan 0.000 0.447 21 V N -1.333 118.594 119.914 0.022 0.000 2.380 21 V HA -0.323 3.797 4.120 0.000 0.000 0.251 21 V C 2.123 178.228 176.094 0.019 0.000 1.063 21 V CA 2.345 64.653 62.300 0.014 0.000 1.055 21 V CB -1.429 30.410 31.823 0.026 0.000 0.657 21 V HN 0.743 nan 8.190 nan 0.000 0.455 22 W N 2.547 123.817 121.300 -0.049 0.000 2.358 22 W HA 0.074 4.734 4.660 -0.000 0.000 0.303 22 W C 2.339 178.836 176.519 -0.037 0.000 1.208 22 W CA 2.055 59.376 57.345 -0.040 0.000 1.274 22 W CB -0.895 28.537 29.460 -0.046 0.000 1.138 22 W HN 0.291 nan 8.180 nan 0.000 0.515 23 G N 0.904 109.509 108.800 -0.325 0.000 2.532 23 G HA2 -0.327 3.633 3.960 0.000 0.000 0.222 23 G HA3 -0.327 3.633 3.960 0.000 0.000 0.222 23 G C 1.564 176.081 174.900 -0.639 0.000 1.102 23 G CA 1.209 45.867 45.100 -0.737 0.000 0.742 23 G HN 0.394 nan 8.290 nan 0.000 0.577 24 R N 0.355 120.605 120.500 -0.418 0.000 2.062 24 R HA 0.004 4.344 4.340 0.000 0.000 0.226 24 R C 2.387 178.504 176.300 -0.305 0.000 1.125 24 R CA 1.376 57.304 56.100 -0.285 0.000 0.966 24 R CB -0.233 29.970 30.300 -0.162 0.000 0.861 24 R HN 0.505 nan 8.270 nan 0.000 0.433 25 N N -0.328 118.166 118.700 -0.344 0.000 2.428 25 N HA -0.023 4.717 4.740 0.000 0.000 0.181 25 N C 1.975 177.298 175.510 -0.313 0.000 1.028 25 N CA 1.039 53.938 53.050 -0.251 0.000 0.877 25 N CB -0.553 37.853 38.487 -0.134 0.000 1.064 25 N HN 0.143 nan 8.380 nan 0.000 0.434 26 G N 1.391 109.847 108.800 -0.574 0.000 2.422 26 G HA2 0.053 4.013 3.960 0.000 0.000 0.218 26 G HA3 0.053 4.013 3.960 0.000 0.000 0.218 26 G C 0.906 175.537 174.900 -0.449 0.000 1.146 26 G CA 0.527 45.397 45.100 -0.384 0.000 0.769 26 G HN 0.139 nan 8.290 nan 0.000 0.547 27 L N 0.000 120.730 121.223 -0.821 0.000 2.949 27 L HA 0.000 4.340 4.340 0.000 0.000 0.249 27 L CA 0.000 54.529 54.840 -0.518 0.000 0.813 27 L CB 0.000 41.683 42.059 -0.627 0.000 0.961 27 L HN 0.000 nan 8.230 nan 0.000 0.502