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 1sjt_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSD LVEALYLVCG ERGFFYTDK 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 4.503 4.527 -0.039 0.000 0.279 1 F C 0.000 175.780 175.800 -0.034 0.000 0.967 1 F CA 0.000 57.976 58.000 -0.040 0.000 1.383 1 F CB 0.000 38.967 39.000 -0.055 0.000 1.145 2 V N 3.385 123.295 119.914 -0.005 0.000 3.441 2 V HA 0.187 4.279 4.120 -0.048 0.000 0.300 2 V C -0.867 175.251 176.094 0.041 0.000 1.062 2 V CA -1.256 61.035 62.300 -0.015 0.000 1.064 2 V CB 1.415 33.215 31.823 -0.038 0.000 1.197 2 V HN 0.121 8.306 8.190 -0.008 0.000 0.451 3 N N 3.893 122.602 118.700 0.016 0.000 2.645 3 N HA 0.144 4.887 4.740 0.005 0.000 0.233 3 N C -1.584 173.911 175.510 -0.025 0.000 1.058 3 N CA 0.060 53.108 53.050 -0.003 0.000 0.942 3 N CB -0.705 37.775 38.487 -0.012 0.000 1.210 3 N HN 0.081 8.461 8.380 0.001 0.000 0.512 4 Q N 2.052 121.840 119.800 -0.020 0.000 3.693 4 Q HA -0.027 4.296 4.340 -0.028 0.000 0.226 4 Q C -1.865 174.188 176.000 0.089 0.000 0.757 4 Q CA -0.025 55.788 55.803 0.016 0.000 0.891 4 Q CB 0.648 29.423 28.738 0.062 0.000 1.561 4 Q HN 0.118 8.385 8.270 -0.005 0.000 0.390 5 H N -1.374 117.703 119.070 0.012 0.000 4.198 5 H HA -0.206 4.356 4.556 0.009 0.000 0.264 5 H C -1.386 173.947 175.328 0.009 0.000 0.612 5 H CA 0.903 56.956 56.048 0.010 0.000 0.737 5 H CB 0.191 29.959 29.762 0.009 0.000 1.170 5 H HN -0.094 7.968 8.280 -0.363 0.000 0.303 6 L N -0.915 120.372 121.223 0.108 0.000 2.691 6 L HA 0.264 4.924 4.340 0.055 -0.287 0.185 6 L C 0.222 177.120 176.870 0.047 0.000 1.081 6 L CA 0.272 55.143 54.840 0.053 0.000 0.865 6 L CB 1.336 43.398 42.059 0.006 0.000 1.370 6 L HN 0.245 8.540 8.230 0.108 0.000 0.488 7 C N -4.002 115.329 119.300 0.052 0.000 0.168 7 C HA -0.347 4.154 4.460 0.069 0.000 0.017 7 C C 2.059 177.078 174.990 0.048 0.000 0.171 7 C CA 0.341 59.394 59.018 0.060 0.000 0.499 7 C CB -1.292 26.485 27.740 0.063 0.000 3.212 7 C HN -0.324 7.938 8.230 0.052 0.000 1.118 8 G N -0.333 108.528 108.800 0.103 0.000 2.575 8 G HA2 -0.238 3.918 3.960 0.326 0.000 0.215 8 G HA3 -0.238 3.898 3.960 0.293 0.000 0.215 8 G C 0.778 175.673 174.900 -0.009 0.000 1.262 8 G CA 2.383 47.601 45.100 0.196 0.000 0.807 8 G HN 0.501 8.853 8.290 0.102 0.000 0.567 9 S N 3.382 119.111 115.700 0.047 0.000 2.414 9 S HA -0.487 4.019 4.470 0.059 0.000 0.238 9 S C 2.379 176.956 174.600 -0.037 0.000 1.055 9 S CA 2.986 61.202 58.200 0.027 0.000 1.174 9 S CB -0.581 62.649 63.200 0.049 0.000 1.087 9 S HN -0.137 8.222 8.310 0.083 0.000 0.428 10 D N 3.032 123.416 120.400 -0.027 0.000 2.126 10 D HA -0.326 4.308 4.640 -0.009 0.000 0.190 10 D C 2.138 178.357 176.300 -0.135 0.000 1.001 10 D CA 3.139 57.116 54.000 -0.038 0.000 0.841 10 D CB -0.575 40.222 40.800 -0.005 0.000 0.949 10 D HN -0.663 7.708 8.370 0.001 0.000 0.446 11 L N -1.034 120.053 121.223 -0.226 0.000 1.929 11 L HA -0.312 3.835 4.340 -0.323 0.000 0.229 11 L C 2.222 178.740 176.870 -0.585 0.000 1.086 11 L CA 3.178 57.762 54.840 -0.426 0.000 0.798 11 L CB -0.894 40.809 42.059 -0.594 0.000 0.898 11 L HN -0.227 7.850 8.230 -0.166 0.053 0.436 12 V N -1.063 118.354 119.914 -0.829 0.000 2.418 12 V HA -0.590 3.105 4.120 -0.708 0.000 0.258 12 V C 2.096 178.029 176.094 -0.269 0.000 1.088 12 V CA 3.738 65.730 62.300 -0.514 0.000 1.091 12 V CB -0.220 31.567 31.823 -0.059 0.000 0.669 12 V HN -0.432 7.044 8.190 -1.189 0.000 0.461 13 E N -0.529 119.611 120.200 -0.099 0.000 2.008 13 E HA -0.349 4.159 4.350 0.264 0.000 0.191 13 E C 2.161 178.748 176.600 -0.022 0.000 0.986 13 E CA 3.203 59.643 56.400 0.067 0.000 0.807 13 E CB -0.025 29.702 29.700 0.045 0.000 0.766 13 E HN 0.310 8.330 8.360 -0.160 0.244 0.450 14 A N -0.198 122.565 122.820 -0.094 0.000 1.883 14 A HA -0.250 4.114 4.320 0.072 0.000 0.217 14 A C 2.297 179.718 177.584 -0.272 0.000 1.186 14 A CA 3.073 55.058 52.037 -0.087 0.000 0.624 14 A CB -0.529 18.401 19.000 -0.118 0.000 0.822 14 A HN 0.876 8.827 8.150 -0.108 0.134 0.444 15 L N -2.772 118.140 121.223 -0.518 0.000 2.129 15 L HA -0.357 3.607 4.340 -0.626 0.000 0.212 15 L C 2.237 178.569 176.870 -0.897 0.000 1.087 15 L CA 3.564 57.877 54.840 -0.878 0.000 0.757 15 L CB -0.652 40.489 42.059 -1.529 0.000 0.896 15 L HN 0.847 8.643 8.230 -0.504 0.131 0.434 16 Y N -3.009 116.927 120.300 -0.607 0.000 2.439 16 Y HA -0.188 4.212 4.550 -0.250 0.000 0.292 16 Y C 1.693 177.512 175.900 -0.134 0.000 1.130 16 Y CA 2.087 60.021 58.100 -0.275 0.000 1.254 16 Y CB -0.377 38.029 38.460 -0.090 0.000 1.000 16 Y HN -0.640 7.128 8.280 -0.442 0.247 0.554 17 L N -2.639 118.603 121.223 0.031 0.000 2.537 17 L HA -0.059 4.330 4.340 0.082 0.000 0.224 17 L C 1.241 178.122 176.870 0.019 0.000 1.065 17 L CA 1.954 56.834 54.840 0.066 0.000 0.860 17 L CB 0.856 42.993 42.059 0.130 0.000 1.086 17 L HN -0.009 7.994 8.230 -0.049 0.197 0.482 18 V N -3.405 116.452 119.914 -0.096 0.000 2.649 18 V HA -0.086 3.978 4.120 -0.093 0.000 0.248 18 V C 0.286 176.318 176.094 -0.102 0.000 1.054 18 V CA 2.464 64.676 62.300 -0.147 0.000 1.073 18 V CB 0.237 31.880 31.823 -0.302 0.000 0.699 18 V HN 0.578 8.467 8.190 -0.163 0.203 0.463 19 C N -2.492 116.741 119.300 -0.112 0.000 3.294 19 C HA 0.343 4.795 4.460 -0.013 0.000 0.441 19 C C 1.101 176.118 174.990 0.045 0.000 1.364 19 C CA 0.409 59.407 59.018 -0.034 0.000 2.059 19 C CB 2.215 29.934 27.740 -0.036 0.000 2.925 19 C HN -0.105 8.018 8.230 -0.177 0.000 0.633 20 G N 1.004 109.844 108.800 0.066 0.000 3.909 20 G HA2 -0.425 3.885 3.960 0.198 0.000 0.218 20 G HA3 -0.425 3.616 3.960 0.135 0.000 0.218 20 G C -0.768 174.329 174.900 0.329 0.000 1.404 20 G CA 1.940 47.148 45.100 0.179 0.000 0.905 20 G HN -0.044 8.157 8.290 -0.009 0.084 0.589 21 E N -0.465 119.901 120.200 0.278 0.000 4.160 21 E HA 0.059 4.723 4.350 0.523 0.000 0.166 21 E C -1.230 175.518 176.600 0.246 0.000 1.288 21 E CA -0.542 56.065 56.400 0.346 0.000 0.831 21 E CB 0.312 30.171 29.700 0.264 0.000 2.706 21 E HN -0.361 8.056 8.360 0.194 0.059 0.730 22 R N 0.871 121.465 120.500 0.157 0.000 3.847 22 R HA -0.231 4.156 4.340 0.078 0.000 0.304 22 R C -0.501 175.855 176.300 0.093 0.000 1.203 22 R CA 0.189 56.353 56.100 0.106 0.000 0.835 22 R CB -1.832 28.527 30.300 0.099 0.000 1.253 22 R HN 0.342 8.698 8.270 0.143 0.000 0.516 23 G N -3.046 105.806 108.800 0.087 0.000 2.370 23 G HA2 -0.345 3.578 3.960 -0.061 0.000 0.295 23 G HA3 -0.345 3.597 3.960 -0.031 0.000 0.295 23 G C 0.053 174.967 174.900 0.024 0.000 1.045 23 G CA 0.097 45.194 45.100 -0.006 0.000 1.199 23 G HN 0.135 8.447 8.290 0.121 0.050 0.513 24 F N -0.447 119.546 119.950 0.072 0.000 2.375 24 F HA 0.148 4.731 4.527 0.093 0.000 0.313 24 F C -1.377 174.603 175.800 0.299 0.000 1.176 24 F CA -2.300 55.760 58.000 0.100 0.000 1.142 24 F CB 1.161 40.158 39.000 -0.006 0.000 1.275 24 F HN -0.724 7.633 8.300 0.095 0.000 0.544 25 F N 0.445 120.580 119.950 0.308 0.000 2.745 25 F HA 0.454 4.978 4.527 -0.006 0.000 0.316 25 F C -1.970 174.127 175.800 0.496 0.000 1.155 25 F CA -1.232 56.880 58.000 0.187 0.000 0.937 25 F CB 2.897 41.880 39.000 -0.027 0.000 1.361 25 F HN 0.319 9.032 8.300 0.688 0.000 0.472 26 Y N -0.788 119.297 120.300 -0.358 0.000 2.252 26 Y HA 0.133 4.655 4.550 -0.047 0.000 0.318 26 Y C -2.185 173.524 175.900 -0.319 0.000 1.220 26 Y CA -1.708 56.281 58.100 -0.186 0.000 1.207 26 Y CB -0.276 38.134 38.460 -0.083 0.000 1.244 26 Y HN 0.057 7.437 8.280 -1.499 0.000 0.404 27 T N 1.248 115.648 114.554 -0.255 0.000 2.768 27 T HA 0.183 4.272 4.350 -0.434 0.000 0.268 27 T C -0.313 174.335 174.700 -0.087 0.000 0.969 27 T CA -0.952 60.995 62.100 -0.256 0.000 1.008 27 T CB 1.605 70.399 68.868 -0.124 0.000 1.371 27 T HN -0.310 7.891 8.240 -0.065 0.000 0.587 28 D N -0.888 119.474 120.400 -0.062 0.000 2.305 28 D HA 0.009 4.643 4.640 -0.009 0.000 0.206 28 D C 0.116 176.414 176.300 -0.003 0.000 0.974 28 D CA 0.653 54.641 54.000 -0.020 0.000 0.871 28 D CB 0.492 41.280 40.800 -0.020 0.000 0.947 28 D HN 0.197 8.520 8.370 -0.077 0.000 0.516 29 K N 0.000 120.400 120.400 -0.000 0.000 0.000 29 K HA 0.000 4.325 4.320 0.009 0.000 0.000 29 K CA 0.000 56.294 56.287 0.011 0.000 0.000 29 K CB 0.000 32.510 32.500 0.017 0.000 0.000 29 K HN 0.000 8.219 8.250 -0.008 0.026 0.000