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 1wo6_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVYYCILPKC AAAANVAAHT THCFK 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 A HA 0.000 4.447 4.320 0.212 0.000 0.244 1 A C 0.000 177.698 177.584 0.190 0.000 1.274 1 A CA 0.000 52.168 52.037 0.218 0.000 0.836 1 A CB 0.000 19.073 19.000 0.122 0.000 0.831 2 V N 0.123 119.993 119.914 -0.074 0.000 2.878 2 V HA -0.088 3.436 4.120 -0.993 0.000 0.250 2 V C 0.777 176.706 176.094 -0.276 0.000 1.075 2 V CA 2.082 64.112 62.300 -0.451 0.000 1.096 2 V CB 0.418 31.970 31.823 -0.452 0.000 0.724 2 V HN 0.411 8.602 8.190 0.003 0.000 0.467 3 Y N -1.500 118.633 120.300 -0.278 0.000 2.256 3 Y HA -0.284 4.120 4.550 -0.243 0.000 0.288 3 Y C 0.016 175.735 175.900 -0.302 0.000 1.155 3 Y CA 2.728 60.623 58.100 -0.340 0.000 1.203 3 Y CB -0.180 37.978 38.460 -0.504 0.000 0.980 3 Y HN 0.020 8.343 8.280 0.071 0.000 0.530 4 Y N -5.649 114.712 120.300 0.103 0.000 2.583 4 Y HA 0.005 4.586 4.550 0.051 0.000 0.294 4 Y C -1.114 174.795 175.900 0.015 0.000 1.170 4 Y CA -1.833 56.299 58.100 0.053 0.000 1.265 4 Y CB -1.391 37.101 38.460 0.054 0.000 1.119 4 Y HN -0.752 7.492 8.280 -0.017 0.025 0.522 5 C N 0.634 119.982 119.300 0.080 0.000 2.325 5 C HA 0.126 4.672 4.460 0.142 0.000 0.347 5 C C 0.599 175.600 174.990 0.019 0.000 1.263 5 C CA -0.482 58.573 59.018 0.061 0.000 1.806 5 C CB -0.518 27.172 27.740 -0.084 0.000 2.405 5 C HN -0.320 7.710 8.230 -0.014 0.192 0.537 6 I N 4.357 124.940 120.570 0.022 0.000 3.837 6 I HA 0.237 4.410 4.170 0.005 0.000 0.332 6 I C -1.209 174.906 176.117 -0.004 0.000 1.484 6 I CA -0.520 60.783 61.300 0.005 0.000 1.223 6 I CB -1.328 36.673 38.000 0.001 0.000 1.257 6 I HN 0.306 8.529 8.210 0.021 0.000 0.421 7 L N 2.443 123.663 121.223 -0.005 0.000 2.362 7 L HA 0.486 4.816 4.340 -0.018 0.000 0.275 7 L C -0.918 175.935 176.870 -0.028 0.000 0.998 7 L CA -2.708 52.123 54.840 -0.015 0.000 0.820 7 L CB 2.315 44.367 42.059 -0.012 0.000 1.270 7 L HN -0.615 7.515 8.230 -0.001 0.099 0.415 8 P HA 0.041 4.438 4.420 -0.039 0.000 0.215 8 P C 0.059 177.338 177.300 -0.036 0.000 1.157 8 P CA 1.066 64.146 63.100 -0.034 0.000 0.856 8 P CB 0.410 32.094 31.700 -0.027 0.000 0.786 9 K N -1.138 119.242 120.400 -0.034 0.000 2.724 9 K HA 0.158 4.461 4.320 -0.029 0.000 0.198 9 K C -0.827 175.750 176.600 -0.038 0.000 1.099 9 K CA -0.685 55.583 56.287 -0.032 0.000 1.025 9 K CB -1.070 31.413 32.500 -0.029 0.000 1.509 9 K HN 0.108 8.337 8.250 -0.035 0.000 0.564 10 C N -0.638 118.648 119.300 -0.023 0.000 2.823 10 C HA -0.043 4.357 4.460 -0.100 0.000 0.284 10 C C -0.429 174.606 174.990 0.074 0.000 1.358 10 C CA -0.158 58.859 59.018 -0.002 0.000 1.697 10 C CB 0.370 28.166 27.740 0.094 0.000 2.137 10 C HN 0.415 8.632 8.230 -0.022 0.000 0.564 11 A N -0.376 122.490 122.820 0.077 0.000 2.306 11 A HA 0.217 4.612 4.320 0.125 0.000 0.314 11 A C 0.215 177.813 177.584 0.025 0.000 1.164 11 A CA -0.273 51.810 52.037 0.078 0.000 0.822 11 A CB 0.965 19.999 19.000 0.057 0.000 1.130 11 A HN -0.482 7.688 8.150 0.034 0.000 0.496 12 A N 3.475 126.312 122.820 0.029 0.000 1.874 12 A HA -0.068 4.254 4.320 0.003 0.000 0.214 12 A C 0.561 178.144 177.584 -0.002 0.000 1.189 12 A CA 2.279 54.322 52.037 0.010 0.000 0.615 12 A CB 0.176 19.185 19.000 0.015 0.000 0.830 12 A HN 0.801 8.979 8.150 0.047 0.000 0.443 13 A N -3.539 119.281 122.820 0.001 0.000 2.610 13 A HA 0.130 4.441 4.320 -0.014 0.000 0.286 13 A C -1.082 176.489 177.584 -0.022 0.000 1.306 13 A CA -0.987 51.044 52.037 -0.009 0.000 0.942 13 A CB -0.454 18.544 19.000 -0.003 0.000 1.112 13 A HN -0.071 8.086 8.150 0.012 0.000 0.527 14 A N -3.220 119.580 122.820 -0.034 0.000 2.826 14 A HA -0.260 4.008 4.320 -0.086 0.000 0.274 14 A C -1.764 175.786 177.584 -0.058 0.000 1.443 14 A CA 0.381 52.377 52.037 -0.068 0.000 0.833 14 A CB -1.493 17.454 19.000 -0.089 0.000 1.023 14 A HN -0.010 8.038 8.150 -0.025 0.087 0.600 15 N N -3.475 115.216 118.700 -0.015 0.000 2.530 15 N HA -0.124 4.615 4.740 -0.002 0.000 0.277 15 N C -0.507 175.024 175.510 0.034 0.000 1.168 15 N CA -0.294 52.762 53.050 0.009 0.000 0.979 15 N CB 0.664 39.167 38.487 0.026 0.000 1.141 15 N HN -0.451 7.898 8.380 0.000 0.031 0.459 16 V N 1.372 121.316 119.914 0.050 0.000 2.788 16 V HA -0.058 4.183 4.120 0.202 0.000 0.241 16 V C 1.412 177.597 176.094 0.152 0.000 1.083 16 V CA 2.127 64.513 62.300 0.144 0.000 1.103 16 V CB 0.359 32.245 31.823 0.105 0.000 0.800 16 V HN 0.225 8.436 8.190 0.035 0.000 0.476 17 A N 1.084 123.946 122.820 0.071 0.000 2.032 17 A HA -0.191 4.146 4.320 0.028 0.000 0.221 17 A C 0.513 178.096 177.584 -0.002 0.000 1.165 17 A CA 2.700 54.756 52.037 0.031 0.000 0.645 17 A CB -1.098 17.915 19.000 0.021 0.000 0.807 17 A HN 0.225 8.410 8.150 0.058 0.000 0.453 18 A N -4.660 118.168 122.820 0.013 0.000 2.115 18 A HA 0.156 4.447 4.320 -0.048 0.000 0.211 18 A C 0.210 177.727 177.584 -0.112 0.000 1.169 18 A CA 1.165 53.189 52.037 -0.022 0.000 0.787 18 A CB -0.002 19.014 19.000 0.027 0.000 0.858 18 A HN -0.126 8.013 8.150 0.048 0.040 0.474 19 H N -1.089 117.885 119.070 -0.159 0.000 2.355 19 H HA -0.137 4.193 4.556 -0.376 0.000 0.303 19 H C 2.062 177.063 175.328 -0.544 0.000 1.061 19 H CA 2.836 58.725 56.048 -0.266 0.000 1.368 19 H CB 0.323 30.122 29.762 0.061 0.000 1.412 19 H HN -0.699 7.531 8.280 0.141 0.134 0.523 20 T N 0.725 114.845 114.554 -0.724 0.000 2.802 20 T HA -0.398 3.559 4.350 -0.872 -0.130 0.269 20 T C 0.938 175.368 174.700 -0.450 0.000 1.062 20 T CA 3.660 65.399 62.100 -0.600 0.000 1.133 20 T CB -0.138 68.630 68.868 -0.166 0.000 0.852 20 T HN 0.194 8.245 8.240 -0.136 0.108 0.485 21 T N -1.050 113.226 114.554 -0.463 0.000 2.685 21 T HA -0.293 3.956 4.350 -0.169 0.000 0.268 21 T C 1.003 175.565 174.700 -0.230 0.000 1.034 21 T CA 2.776 64.697 62.100 -0.300 0.000 1.149 21 T CB 0.124 68.839 68.868 -0.255 0.000 0.860 21 T HN 0.012 7.923 8.240 -0.476 0.044 0.449 22 H N -4.509 114.507 119.070 -0.089 0.000 2.506 22 H HA 0.204 4.764 4.556 0.007 0.000 0.289 22 H C 0.432 175.739 175.328 -0.036 0.000 1.009 22 H CA 0.334 56.361 56.048 -0.036 0.000 1.303 22 H CB 1.193 30.943 29.762 -0.019 0.000 1.453 22 H HN -0.173 7.233 8.280 -1.273 0.110 0.526 23 C N 2.362 121.649 119.300 -0.022 0.000 2.415 23 C HA 0.082 4.518 4.460 -0.040 0.000 0.369 23 C C -0.219 174.698 174.990 -0.122 0.000 1.279 23 C CA 1.074 60.023 59.018 -0.116 0.000 1.886 23 C CB -0.262 27.331 27.740 -0.245 0.000 2.468 23 C HN -0.311 7.708 8.230 -0.352 0.000 0.553 24 F N 2.815 122.761 119.950 -0.007 0.000 2.898 24 F HA 0.285 4.796 4.527 -0.026 0.000 0.290 24 F C -1.019 174.801 175.800 0.035 0.000 1.195 24 F CA -1.930 56.069 58.000 -0.002 0.000 1.387 24 F CB -0.719 38.282 39.000 0.003 0.000 0.976 24 F HN 0.379 8.365 8.300 -0.523 0.000 0.510 25 K N 0.000 120.333 120.400 -0.112 0.000 0.000 25 K HA 0.000 4.384 4.320 0.107 0.000 0.000 25 K CA 0.000 56.285 56.287 -0.004 0.000 0.000 25 K CB 0.000 32.561 32.500 0.102 0.000 0.000 25 K HN 0.000 8.075 8.250 -0.126 0.099 0.000