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 3ixt_1_C DATA FIRST_RESID 254 DATA SEQUENCE NSELLSLIND MPITNDQKKL MSNN 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 254 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 254 N C 0.000 175.510 175.510 -0.000 0.000 1.280 254 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 254 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 255 S N 0.968 116.668 115.700 -0.000 0.000 2.382 255 S HA -0.229 4.241 4.470 -0.000 0.000 0.228 255 S C 1.408 176.008 174.600 -0.000 0.000 1.027 255 S CA 1.504 59.704 58.200 -0.000 0.000 0.991 255 S CB -0.095 63.105 63.200 -0.000 0.000 0.823 255 S HN 0.742 9.052 8.310 -0.000 0.000 0.469 256 E N 1.749 121.949 120.200 -0.000 0.000 2.122 256 E HA 0.056 4.406 4.350 -0.000 0.000 0.190 256 E C 2.100 178.700 176.600 -0.000 0.000 0.977 256 E CA 0.572 56.972 56.400 -0.000 0.000 0.820 256 E CB -0.653 29.047 29.700 -0.000 0.000 0.770 256 E HN 0.443 8.803 8.360 -0.000 0.000 0.462 257 L N 0.756 121.979 121.223 -0.000 0.000 2.083 257 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 257 L C 2.593 179.463 176.870 -0.000 0.000 1.083 257 L CA 0.983 55.824 54.840 -0.000 0.000 0.752 257 L CB -0.445 41.614 42.059 -0.000 0.000 0.899 257 L HN 0.211 8.441 8.230 -0.000 0.000 0.433 258 L N -0.471 120.752 121.223 -0.000 0.000 2.044 258 L HA -0.156 4.184 4.340 -0.000 0.000 0.205 258 L C 2.847 179.717 176.870 -0.000 0.000 1.075 258 L CA 1.471 56.311 54.840 -0.000 0.000 0.747 258 L CB -0.530 41.529 42.059 -0.000 0.000 0.903 258 L HN 0.339 8.569 8.230 -0.000 0.000 0.435 259 S N -0.232 115.468 115.700 -0.000 0.000 2.442 259 S HA -0.135 4.335 4.470 -0.000 0.000 0.236 259 S C 1.885 176.485 174.600 -0.000 0.000 1.007 259 S CA 0.881 59.081 58.200 -0.000 0.000 0.965 259 S CB -0.547 62.653 63.200 -0.000 0.000 0.773 259 S HN 0.333 8.643 8.310 -0.000 0.000 0.504 260 L N 0.570 121.793 121.223 -0.000 0.000 2.068 260 L HA 0.104 4.444 4.340 -0.000 0.000 0.204 260 L C 2.559 179.429 176.870 -0.000 0.000 1.076 260 L CA 1.089 55.929 54.840 -0.000 0.000 0.753 260 L CB -0.475 41.584 42.059 -0.000 0.000 0.910 260 L HN 0.291 8.521 8.230 -0.000 0.000 0.439 261 I N 0.132 120.702 120.570 -0.000 0.000 2.264 261 I HA -0.314 3.856 4.170 -0.000 0.000 0.248 261 I C 2.287 178.404 176.117 -0.000 0.000 1.111 261 I CA 1.178 62.478 61.300 -0.000 0.000 1.382 261 I CB -0.417 37.583 38.000 -0.000 0.000 1.060 261 I HN 0.362 8.572 8.210 -0.000 0.000 0.418 262 N N 1.129 119.829 118.700 -0.000 0.000 2.188 262 N HA -0.183 4.557 4.740 -0.000 0.000 0.184 262 N C 1.391 176.901 175.510 -0.000 0.000 1.018 262 N CA 1.472 54.522 53.050 -0.000 0.000 0.858 262 N CB -0.175 38.312 38.487 -0.000 0.000 0.989 262 N HN 0.206 8.586 8.380 -0.000 0.000 0.426 263 D N -0.037 120.363 120.400 -0.000 0.000 2.219 263 D HA -0.066 4.574 4.640 -0.000 0.000 0.205 263 D C 0.604 176.904 176.300 -0.000 0.000 0.970 263 D CA 0.447 54.447 54.000 -0.000 0.000 0.851 263 D CB -0.105 40.695 40.800 -0.000 0.000 0.943 263 D HN 0.385 8.755 8.370 -0.000 0.000 0.488 264 M N 0.791 120.391 119.600 -0.000 0.000 2.240 264 M HA 0.101 4.581 4.480 -0.000 0.000 0.317 264 M C -2.058 174.242 176.300 -0.000 0.000 1.087 264 M CA -0.894 54.406 55.300 -0.000 0.000 1.176 264 M CB 0.260 32.860 32.600 -0.000 0.000 1.439 264 M HN -0.260 8.030 8.290 -0.000 0.000 0.452 265 P HA 0.362 4.782 4.420 -0.000 0.000 0.227 265 P C -1.277 176.023 177.300 -0.000 0.000 1.815 265 P CA -0.070 63.030 63.100 -0.000 0.000 1.134 265 P CB -0.578 31.122 31.700 -0.000 0.000 1.795 266 I N -1.958 118.612 120.570 -0.000 0.000 3.074 266 I HA 0.621 4.791 4.170 -0.000 0.000 0.310 266 I C 0.063 176.180 176.117 -0.000 0.000 1.153 266 I CA -1.359 59.941 61.300 -0.000 0.000 0.993 266 I CB 2.081 40.081 38.000 -0.000 0.000 1.237 266 I HN -0.045 8.165 8.210 -0.000 0.000 0.443 267 T N -0.598 113.956 114.554 -0.000 0.000 2.903 267 T HA 0.093 4.443 4.350 -0.000 0.000 0.314 267 T C 0.780 175.480 174.700 -0.000 0.000 1.078 267 T CA -0.128 61.972 62.100 -0.000 0.000 1.114 267 T CB 0.324 69.192 68.868 -0.000 0.000 0.987 267 T HN 0.682 8.922 8.240 -0.000 0.000 0.548 268 N N 1.636 120.336 118.700 -0.000 0.000 2.137 268 N HA -0.122 4.618 4.740 -0.000 0.000 0.190 268 N C 1.340 176.850 175.510 -0.000 0.000 1.017 268 N CA 1.356 54.406 53.050 -0.000 0.000 0.859 268 N CB -0.515 37.972 38.487 -0.000 0.000 1.002 268 N HN 0.665 9.045 8.380 -0.000 0.000 0.428 269 D N 0.728 121.128 120.400 -0.000 0.000 2.144 269 D HA -0.116 4.524 4.640 -0.000 0.000 0.199 269 D C 1.912 178.212 176.300 -0.000 0.000 0.984 269 D CA 0.883 54.883 54.000 -0.000 0.000 0.834 269 D CB -0.200 40.600 40.800 -0.000 0.000 0.955 269 D HN 0.408 8.778 8.370 -0.000 0.000 0.465 270 Q N 0.209 120.009 119.800 -0.000 0.000 2.119 270 Q HA -0.069 4.271 4.340 -0.000 0.000 0.201 270 Q C 2.090 178.089 176.000 -0.000 0.000 0.972 270 Q CA 0.959 56.762 55.803 -0.000 0.000 0.847 270 Q CB 0.137 28.875 28.738 -0.000 0.000 0.903 270 Q HN 0.260 8.530 8.270 -0.000 0.000 0.433 271 K N 0.805 121.205 120.400 -0.000 0.000 2.026 271 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 271 K C 2.074 178.674 176.600 -0.000 0.000 1.048 271 K CA 1.210 57.497 56.287 -0.000 0.000 0.929 271 K CB -0.164 32.336 32.500 -0.000 0.000 0.713 271 K HN 0.029 8.279 8.250 -0.000 0.000 0.439 272 K N 1.285 121.685 120.400 -0.000 0.000 2.063 272 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 272 K C 2.230 178.830 176.600 -0.000 0.000 1.048 272 K CA 1.065 57.352 56.287 -0.000 0.000 0.928 272 K CB -0.142 32.358 32.500 -0.000 0.000 0.713 272 K HN 0.013 8.263 8.250 -0.000 0.000 0.442 273 L N 1.158 122.381 121.223 -0.000 0.000 2.012 273 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 273 L C 2.142 179.012 176.870 -0.000 0.000 1.073 273 L CA 1.820 56.660 54.840 -0.000 0.000 0.748 273 L CB -0.256 41.803 42.059 -0.000 0.000 0.891 273 L HN 0.282 8.512 8.230 -0.000 0.000 0.431 274 M N -1.269 118.331 119.600 -0.000 0.000 2.349 274 M HA -0.080 4.400 4.480 -0.000 0.000 0.266 274 M C 2.171 178.471 176.300 -0.000 0.000 1.076 274 M CA 1.370 56.670 55.300 -0.000 0.000 1.126 274 M CB -0.300 32.300 32.600 -0.000 0.000 1.392 274 M HN 0.541 8.831 8.290 -0.000 0.000 0.440 275 S N -0.046 115.654 115.700 -0.000 0.000 2.425 275 S HA 0.027 4.497 4.470 -0.000 0.000 0.225 275 S C 1.568 176.168 174.600 -0.000 0.000 1.024 275 S CA 0.441 58.642 58.200 -0.000 0.000 0.951 275 S CB -0.296 62.904 63.200 -0.000 0.000 0.796 275 S HN 0.386 8.696 8.310 -0.000 0.000 0.498 276 N N 2.167 120.867 118.700 -0.000 0.000 2.085 276 N HA 0.091 4.831 4.740 -0.000 0.000 0.191 276 N C 0.540 176.050 175.510 -0.000 0.000 1.058 276 N CA 0.819 53.869 53.050 -0.000 0.000 0.849 276 N CB -1.285 37.202 38.487 -0.000 0.000 1.038 276 N HN 0.484 8.864 8.380 -0.000 0.000 0.434 277 N N 0.000 118.700 118.700 -0.000 0.000 1.763 277 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 277 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 277 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 277 N HN 0.000 8.380 8.380 -0.000 0.000 0.667