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 3leu_1_A DATA FIRST_RESID 1 DATA SEQUENCE KYYGNGVHcT KSGcSVNWGE AFSAGVHRLA NGGNGFW 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 K HA 0.000 3.798 4.320 -0.871 0.000 0.191 1 K C 0.000 176.146 176.600 -0.757 0.000 0.988 1 K CA 0.000 55.834 56.287 -0.756 0.000 0.838 1 K CB 0.000 32.142 32.500 -0.596 0.000 1.064 2 Y N -2.153 118.004 120.300 -0.237 0.000 2.672 2 Y HA 0.319 4.854 4.550 -0.025 0.000 0.272 2 Y C -0.970 174.940 175.900 0.016 0.000 1.055 2 Y CA -0.705 57.376 58.100 -0.031 0.000 1.151 2 Y CB 0.137 38.710 38.460 0.188 0.000 1.190 2 Y HN 0.093 8.001 8.280 -0.621 0.000 0.574 3 Y N -0.903 119.432 120.300 0.058 0.000 2.645 3 Y HA 0.199 4.709 4.550 -0.068 0.000 0.307 3 Y C 0.500 176.383 175.900 -0.029 0.000 1.151 3 Y CA -2.412 55.683 58.100 -0.010 0.000 1.291 3 Y CB -1.106 37.363 38.460 0.015 0.000 1.135 3 Y HN -0.291 7.792 8.280 -0.217 0.066 0.523 4 G N -0.822 108.036 108.800 0.096 0.000 2.801 4 G HA2 -0.217 3.758 3.960 0.026 0.000 0.648 4 G HA3 -0.217 3.773 3.960 0.050 0.000 0.648 4 G C -1.716 173.201 174.900 0.029 0.000 1.415 4 G CA -0.262 44.867 45.100 0.047 0.000 0.887 4 G HN -0.431 7.805 8.290 0.089 0.108 0.627 5 N N 2.545 121.259 118.700 0.024 0.000 4.119 5 N HA -0.303 4.450 4.740 0.022 0.000 0.319 5 N C 0.970 176.499 175.510 0.031 0.000 2.191 5 N CA 0.550 53.612 53.050 0.020 0.000 2.993 5 N CB 0.446 38.937 38.487 0.006 0.000 0.292 5 N HN 0.110 8.502 8.380 0.020 0.000 0.761 6 G N 1.497 110.328 108.800 0.052 0.000 2.179 6 G HA2 -0.247 3.771 3.960 0.097 0.000 0.260 6 G HA3 -0.247 3.753 3.960 0.068 0.000 0.260 6 G C -0.166 174.838 174.900 0.173 0.000 0.977 6 G CA -0.031 45.126 45.100 0.094 0.000 0.641 6 G HN 0.179 8.495 8.290 0.044 0.000 0.533 7 V N 0.982 120.977 119.914 0.136 0.000 2.363 7 V HA -0.299 3.920 4.120 0.165 0.000 0.254 7 V C 0.350 176.579 176.094 0.224 0.000 1.074 7 V CA 1.915 64.300 62.300 0.142 0.000 1.069 7 V CB -0.081 31.771 31.823 0.049 0.000 0.659 7 V HN -0.268 7.878 8.190 0.084 0.095 0.455 8 H N -1.932 117.177 119.070 0.065 0.000 2.905 8 H HA -0.268 4.317 4.556 0.047 0.000 0.331 8 H C -0.539 174.813 175.328 0.041 0.000 1.078 8 H CA -0.144 55.939 56.048 0.058 0.000 1.084 8 H CB -1.061 28.750 29.762 0.082 0.000 1.617 8 H HN -0.251 8.084 8.280 0.167 0.045 0.383 9 c N 4.407 122.949 118.600 -0.096 0.000 2.519 9 c HA -0.131 4.578 4.570 -0.017 -0.148 0.402 9 c C 1.319 175.342 174.090 -0.112 0.000 1.475 9 c CA 0.921 57.204 56.329 -0.076 0.000 1.504 9 c CB 0.178 42.644 42.510 -0.073 0.000 2.454 9 c HN 0.369 8.545 8.230 -0.089 0.000 0.615 10 T N 2.610 117.160 114.554 -0.007 0.000 3.260 10 T HA 0.083 4.430 4.350 -0.005 0.000 0.254 10 T C -0.352 174.356 174.700 0.013 0.000 0.951 10 T CA -1.597 60.520 62.100 0.028 0.000 0.918 10 T CB 0.394 69.329 68.868 0.112 0.000 1.098 10 T HN 0.160 8.414 8.240 0.023 0.000 0.563 11 K N -0.083 120.309 120.400 -0.015 0.000 3.077 11 K HA -0.353 3.958 4.320 -0.016 0.000 0.264 11 K C -1.254 175.349 176.600 0.005 0.000 1.008 11 K CA 1.216 57.498 56.287 -0.008 0.000 0.740 11 K CB -1.555 30.942 32.500 -0.005 0.000 1.273 11 K HN 0.317 8.434 8.250 -0.042 0.108 0.477 12 S N -3.330 112.376 115.700 0.009 0.000 4.066 12 S HA 0.014 4.492 4.470 0.014 0.000 0.088 12 S C -0.958 173.655 174.600 0.021 0.000 0.858 12 S CA -0.166 58.044 58.200 0.018 0.000 0.838 12 S CB 0.322 63.538 63.200 0.026 0.000 0.964 12 S HN -0.108 8.202 8.310 0.003 0.001 0.735 13 G N 0.125 108.931 108.800 0.009 0.000 3.187 13 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.682 13 G HA3 -0.157 3.807 3.960 0.008 0.000 0.682 13 G C -1.480 173.416 174.900 -0.007 0.000 1.266 13 G CA -0.683 44.418 45.100 0.002 0.000 0.902 13 G HN -0.337 7.955 8.290 0.003 0.000 0.589 14 c N 3.301 121.890 118.600 -0.018 0.000 4.365 14 c HA 0.095 4.658 4.570 -0.012 0.000 0.279 14 c C 1.630 175.696 174.090 -0.039 0.000 1.476 14 c CA 0.560 56.877 56.329 -0.021 0.000 1.665 14 c CB 0.140 42.639 42.510 -0.019 0.000 2.046 14 c HN 0.522 8.741 8.230 -0.018 0.000 0.607 15 S N 1.198 116.869 115.700 -0.047 0.000 2.414 15 S HA -0.245 4.195 4.470 -0.050 0.000 0.241 15 S C -0.815 173.696 174.600 -0.148 0.000 1.079 15 S CA 1.844 60.001 58.200 -0.071 0.000 1.087 15 S CB 0.148 63.312 63.200 -0.060 0.000 0.927 15 S HN 0.066 8.355 8.310 -0.035 0.000 0.456 16 V N -2.812 117.000 119.914 -0.171 0.000 5.953 16 V HA -0.300 3.695 4.120 -0.208 0.000 0.213 16 V C -2.219 173.533 176.094 -0.570 0.000 0.673 16 V CA 0.338 62.449 62.300 -0.316 0.000 0.618 16 V CB -0.073 31.548 31.823 -0.336 0.000 0.533 16 V HN -0.172 7.945 8.190 -0.103 0.011 0.447 17 N N 1.971 120.461 118.700 -0.349 0.000 2.530 17 N HA -0.034 4.415 4.740 -0.486 0.000 0.273 17 N C 0.454 175.827 175.510 -0.229 0.000 1.173 17 N CA 0.151 52.999 53.050 -0.337 0.000 0.967 17 N CB 0.860 39.265 38.487 -0.137 0.000 1.109 17 N HN -0.330 7.931 8.380 -0.198 0.000 0.453 18 W N 2.951 124.306 121.300 0.092 0.000 2.494 18 W HA -0.089 4.626 4.660 0.091 0.000 0.286 18 W C 1.630 178.204 176.519 0.092 0.000 1.218 18 W CA 1.416 58.816 57.345 0.091 0.000 1.313 18 W CB 0.273 29.792 29.460 0.099 0.000 1.105 18 W HN 0.331 8.374 8.180 -0.228 0.000 0.561 19 G N -1.378 107.571 108.800 0.248 0.000 2.408 19 G HA2 -0.205 3.853 3.960 0.163 0.000 0.215 19 G HA3 -0.205 3.807 3.960 0.087 0.000 0.215 19 G C 0.814 175.817 174.900 0.171 0.000 1.156 19 G CA 1.462 46.658 45.100 0.160 0.000 0.793 19 G HN 0.057 8.460 8.290 0.188 0.000 0.535 20 E N 1.873 122.140 120.200 0.111 0.000 2.418 20 E HA -0.182 4.228 4.350 0.100 0.000 0.197 20 E C 1.780 178.455 176.600 0.126 0.000 1.026 20 E CA 2.084 58.538 56.400 0.089 0.000 0.862 20 E CB -0.409 29.300 29.700 0.015 0.000 0.799 20 E HN 0.456 8.857 8.360 0.068 0.000 0.518 21 A N -0.678 122.249 122.820 0.179 0.000 2.072 21 A HA -0.084 4.324 4.320 0.147 0.000 0.216 21 A C 1.629 179.357 177.584 0.239 0.000 1.156 21 A CA 2.423 54.582 52.037 0.204 0.000 0.701 21 A CB -0.648 18.518 19.000 0.277 0.000 0.816 21 A HN -0.233 7.935 8.150 0.201 0.103 0.458 22 F N -0.379 119.648 119.950 0.128 0.000 2.416 22 F HA -0.124 4.469 4.527 0.110 0.000 0.296 22 F C 1.114 176.973 175.800 0.098 0.000 1.099 22 F CA 1.974 60.040 58.000 0.110 0.000 1.427 22 F CB 0.786 39.846 39.000 0.100 0.000 1.079 22 F HN -0.596 7.816 8.300 0.393 0.124 0.536 23 S N 0.464 116.357 115.700 0.322 0.000 2.436 23 S HA -0.215 4.380 4.470 0.208 0.000 0.228 23 S C 1.632 176.317 174.600 0.142 0.000 1.014 23 S CA 3.620 61.942 58.200 0.203 0.000 0.950 23 S CB -0.099 63.199 63.200 0.164 0.000 0.784 23 S HN -0.048 8.390 8.310 0.340 0.076 0.504 24 A N 1.025 123.936 122.820 0.151 0.000 2.021 24 A HA 0.099 4.638 4.320 0.366 0.000 0.216 24 A C 1.760 179.460 177.584 0.192 0.000 1.163 24 A CA 1.897 54.072 52.037 0.230 0.000 0.676 24 A CB -0.489 18.600 19.000 0.148 0.000 0.818 24 A HN 0.274 8.299 8.150 0.156 0.219 0.453 25 G N -0.643 108.195 108.800 0.064 0.000 2.396 25 G HA2 -0.172 3.777 3.960 -0.018 0.000 0.214 25 G HA3 -0.172 3.770 3.960 -0.078 -0.029 0.214 25 G C 1.071 175.912 174.900 -0.099 0.000 1.166 25 G CA 1.774 46.852 45.100 -0.038 0.000 0.793 25 G HN -0.057 8.067 8.290 0.077 0.213 0.533 26 V N 3.288 123.113 119.914 -0.147 0.000 2.220 26 V HA -0.518 3.512 4.120 -0.149 0.000 0.250 26 V C 1.354 177.421 176.094 -0.044 0.000 1.056 26 V CA 4.650 66.879 62.300 -0.119 0.000 1.016 26 V CB 0.160 31.938 31.823 -0.075 0.000 0.639 26 V HN 0.075 8.018 8.190 -0.181 0.138 0.446 27 H N -1.422 117.602 119.070 -0.076 0.000 2.457 27 H HA -0.204 4.286 4.556 -0.109 0.000 0.294 27 H C 1.133 176.429 175.328 -0.053 0.000 1.064 27 H CA 2.572 58.577 56.048 -0.072 0.000 1.330 27 H CB 0.031 29.766 29.762 -0.045 0.000 1.395 27 H HN -0.455 7.821 8.280 0.176 0.110 0.541 28 R N -2.090 118.085 120.500 -0.541 0.000 2.091 28 R HA -0.281 3.606 4.340 -0.755 0.000 0.238 28 R C 2.662 178.799 176.300 -0.271 0.000 1.136 28 R CA 2.406 58.218 56.100 -0.480 0.000 0.959 28 R CB 0.014 30.200 30.300 -0.191 0.000 0.856 28 R HN -0.343 7.636 8.270 -0.143 0.204 0.437 29 L N -3.451 117.693 121.223 -0.132 0.000 2.109 29 L HA -0.168 4.153 4.340 -0.033 0.000 0.207 29 L C 1.308 178.174 176.870 -0.007 0.000 1.086 29 L CA 2.316 57.159 54.840 0.005 0.000 0.760 29 L CB -0.486 41.706 42.059 0.223 0.000 0.910 29 L HN -0.351 7.733 8.230 -0.111 0.079 0.437 30 A N -4.585 118.154 122.820 -0.135 0.000 2.411 30 A HA 0.034 4.223 4.320 -0.219 0.000 0.251 30 A C -0.435 177.050 177.584 -0.166 0.000 1.317 30 A CA -0.151 51.755 52.037 -0.219 0.000 0.904 30 A CB -0.698 18.099 19.000 -0.338 0.000 0.993 30 A HN -0.498 7.437 8.150 -0.161 0.119 0.504 31 N N -1.233 117.354 118.700 -0.187 0.000 2.322 31 N HA -0.041 4.653 4.740 -0.076 0.000 0.216 31 N C 0.248 175.703 175.510 -0.092 0.000 1.144 31 N CA -0.160 52.805 53.050 -0.142 0.000 0.830 31 N CB -0.263 38.086 38.487 -0.229 0.000 1.034 31 N HN -0.653 7.493 8.380 -0.211 0.106 0.484 32 G N -1.854 106.889 108.800 -0.094 0.000 2.865 32 G HA2 0.145 4.070 3.960 -0.059 0.000 0.204 32 G HA3 0.145 4.057 3.960 -0.080 0.000 0.204 32 G C -0.130 174.730 174.900 -0.067 0.000 1.140 32 G CA 0.177 45.232 45.100 -0.075 0.000 0.842 32 G HN -0.024 8.090 8.290 -0.117 0.106 0.631 33 G N 0.056 108.799 108.800 -0.095 0.000 3.753 33 G HA2 -0.241 3.682 3.960 -0.063 0.000 0.196 33 G HA3 -0.241 3.695 3.960 -0.040 0.000 0.196 33 G C -1.299 173.542 174.900 -0.098 0.000 1.538 33 G CA -0.088 44.969 45.100 -0.072 0.000 1.040 33 G HN 0.172 8.382 8.290 -0.134 0.000 0.427 34 N N 0.964 119.604 118.700 -0.101 0.000 2.466 34 N HA 0.090 4.712 4.740 -0.196 0.000 0.272 34 N C -0.763 174.655 175.510 -0.154 0.000 1.455 34 N CA 0.190 53.174 53.050 -0.109 0.000 0.875 34 N CB 0.860 39.363 38.487 0.027 0.000 1.372 34 N HN -0.086 8.247 8.380 -0.079 0.000 0.492 35 G N -0.885 107.801 108.800 -0.190 0.000 4.804 35 G HA2 0.201 4.094 3.960 -0.111 0.000 0.310 35 G HA3 0.201 4.099 3.960 -0.102 0.000 0.310 35 G C -1.830 172.965 174.900 -0.175 0.000 1.389 35 G CA -0.415 44.598 45.100 -0.145 0.000 1.106 35 G HN -0.118 8.054 8.290 -0.195 0.000 0.595 36 F N -1.168 118.443 119.950 -0.566 0.000 2.531 36 F HA 0.363 4.678 4.527 -0.352 0.000 0.273 36 F C -0.714 174.891 175.800 -0.325 0.000 0.960 36 F CA -0.628 57.022 58.000 -0.583 0.000 1.207 36 F CB 1.555 39.941 39.000 -1.024 0.000 1.012 36 F HN -0.572 7.340 8.300 -0.536 0.067 0.738 37 W N 0.000 121.411 121.300 0.184 0.000 2.388 37 W HA 0.000 4.700 4.660 0.067 0.000 0.303 37 W CA 0.000 57.394 57.345 0.081 0.000 1.226 37 W CB 0.000 29.523 29.460 0.105 0.000 1.126 37 W HN 0.000 7.563 8.180 -1.029 0.000 0.535