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 5znf_1_A DATA FIRST_RESID 1 DATA SEQUENCE KTYQCQYCEY RSADSSNLKT HIKTKHSKEK 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 4.192 4.320 -0.213 0.000 0.191 1 K C 0.000 176.309 176.600 -0.484 0.000 0.988 1 K CA 0.000 56.145 56.287 -0.236 0.000 0.838 1 K CB 0.000 32.423 32.500 -0.128 0.000 1.064 2 T N 0.063 114.273 114.554 -0.573 0.000 2.906 2 T HA 0.511 4.464 4.350 -0.860 -0.120 0.295 2 T C -1.051 173.177 174.700 -0.787 0.000 1.061 2 T CA -0.628 61.052 62.100 -0.700 0.000 1.000 2 T CB 1.934 70.601 68.868 -0.336 0.000 1.103 2 T HN -0.374 7.625 8.240 -0.402 0.000 0.486 3 Y N 0.958 121.221 120.300 -0.062 0.000 2.485 3 Y HA 0.280 4.808 4.550 -0.037 0.000 0.345 3 Y C -1.461 174.391 175.900 -0.079 0.000 0.998 3 Y CA -1.577 56.495 58.100 -0.047 0.000 1.059 3 Y CB 3.101 41.551 38.460 -0.017 0.000 1.234 3 Y HN 0.113 8.118 8.280 -0.458 0.000 0.461 4 Q N 1.252 121.100 119.800 0.080 0.000 2.433 4 Q HA 0.454 4.760 4.340 -0.057 0.000 0.279 4 Q C -1.323 174.711 176.000 0.057 0.000 1.105 4 Q CA -1.630 54.176 55.803 0.006 0.000 0.815 4 Q CB 3.357 32.080 28.738 -0.025 0.000 1.403 4 Q HN 0.231 8.572 8.270 0.118 0.000 0.435 5 C N 3.932 123.274 119.300 0.070 0.000 2.388 5 C HA 0.289 4.859 4.460 0.183 0.000 0.362 5 C C -0.753 174.258 174.990 0.036 0.000 1.266 5 C CA -1.193 57.920 59.018 0.158 0.000 2.028 5 C CB 1.433 29.369 27.740 0.327 0.000 2.440 5 C HN 0.072 8.318 8.230 0.027 0.000 0.547 6 Q N 5.532 125.255 119.800 -0.128 0.000 2.341 6 Q HA 0.182 4.427 4.340 -0.158 0.000 0.325 6 Q C -1.738 173.915 176.000 -0.580 0.000 0.920 6 Q CA 0.032 55.654 55.803 -0.302 0.000 1.065 6 Q CB -1.821 26.733 28.738 -0.307 0.000 1.218 6 Q HN 0.507 8.697 8.270 -0.133 0.000 0.434 7 Y N -1.727 118.513 120.300 -0.100 0.000 3.012 7 Y HA 0.149 4.585 4.550 -0.190 0.000 0.236 7 Y C 0.156 175.962 175.900 -0.158 0.000 1.017 7 Y CA 0.589 58.528 58.100 -0.268 0.000 1.364 7 Y CB 1.469 39.440 38.460 -0.815 0.000 1.491 7 Y HN -0.131 8.047 8.280 -0.025 0.088 0.435 8 C N -0.951 118.427 119.300 0.129 0.000 3.798 8 C HA 0.482 5.029 4.460 0.146 0.000 0.303 8 C C -1.107 173.985 174.990 0.170 0.000 3.510 8 C CA -2.205 56.935 59.018 0.204 0.000 1.778 8 C CB 2.167 30.143 27.740 0.394 0.000 3.915 8 C HN -0.372 7.976 8.230 0.196 0.000 0.510 9 E N 0.359 120.670 120.200 0.185 0.000 3.385 9 E HA 0.280 4.842 4.350 0.076 -0.167 0.206 9 E C -1.917 174.747 176.600 0.108 0.000 0.997 9 E CA -1.030 55.436 56.400 0.110 0.000 1.278 9 E CB 0.232 29.976 29.700 0.073 0.000 1.165 9 E HN -0.011 8.485 8.360 0.226 0.000 0.452 10 Y N 0.750 121.041 120.300 -0.015 0.000 2.334 10 Y HA 0.086 4.592 4.550 -0.074 0.000 0.328 10 Y C -2.698 173.112 175.900 -0.150 0.000 1.130 10 Y CA -0.690 57.323 58.100 -0.145 0.000 1.163 10 Y CB 1.957 40.152 38.460 -0.443 0.000 1.207 10 Y HN -0.731 7.695 8.280 0.242 0.000 0.471 11 R N 4.163 124.035 120.500 -1.048 0.000 2.892 11 R HA 0.621 4.800 4.340 -0.458 -0.114 0.265 11 R C -1.677 174.054 176.300 -0.948 0.000 1.025 11 R CA -2.761 52.901 56.100 -0.730 0.000 0.982 11 R CB 3.338 33.417 30.300 -0.368 0.000 1.185 11 R HN 0.082 7.704 8.270 -1.081 0.000 0.484 12 S N -1.655 113.818 115.700 -0.379 0.000 2.667 12 S HA 0.359 4.733 4.470 -0.160 0.000 0.292 12 S C -1.332 173.241 174.600 -0.045 0.000 1.126 12 S CA -0.981 57.151 58.200 -0.113 0.000 0.881 12 S CB 4.025 67.318 63.200 0.155 0.000 1.132 12 S HN 0.203 8.376 8.310 -0.229 0.000 0.492 13 A N -0.012 122.832 122.820 0.040 0.000 2.013 13 A HA 0.315 4.558 4.320 -0.128 0.000 0.204 13 A C -1.607 176.100 177.584 0.205 0.000 1.262 13 A CA 0.199 52.241 52.037 0.008 0.000 0.800 13 A CB 1.871 20.878 19.000 0.012 0.000 0.909 13 A HN 0.644 8.845 8.150 0.086 0.000 0.472 14 D N -3.261 117.303 120.400 0.274 0.000 2.471 14 D HA 0.291 5.151 4.640 0.366 0.000 0.245 14 D C 0.195 176.615 176.300 0.199 0.000 1.116 14 D CA -1.070 53.097 54.000 0.277 0.000 0.853 14 D CB 1.605 42.487 40.800 0.137 0.000 1.123 14 D HN -0.729 7.892 8.370 0.205 -0.128 0.540 15 S N 6.245 121.907 115.700 -0.064 0.000 2.422 15 S HA -0.503 3.745 4.470 -0.370 0.000 0.241 15 S C 1.697 176.254 174.600 -0.072 0.000 1.076 15 S CA 3.365 61.348 58.200 -0.361 0.000 1.066 15 S CB -0.039 62.757 63.200 -0.673 0.000 0.890 15 S HN 0.792 9.044 8.310 -0.097 0.000 0.465 16 S N 0.663 116.350 115.700 -0.021 0.000 2.370 16 S HA -0.343 4.131 4.470 0.006 0.000 0.226 16 S C 1.895 176.539 174.600 0.073 0.000 1.033 16 S CA 2.976 61.189 58.200 0.021 0.000 1.011 16 S CB -0.614 62.599 63.200 0.022 0.000 0.852 16 S HN -0.489 8.015 8.310 -0.024 -0.209 0.457 17 N N 1.427 120.193 118.700 0.111 0.000 2.036 17 N HA -0.419 4.399 4.740 0.130 0.000 0.195 17 N C 2.067 177.719 175.510 0.237 0.000 1.037 17 N CA 2.888 56.038 53.050 0.168 0.000 0.855 17 N CB -0.271 38.343 38.487 0.213 0.000 1.033 17 N HN -0.137 8.221 8.380 0.103 0.084 0.423 18 L N 0.893 122.276 121.223 0.268 0.000 1.971 18 L HA -0.374 4.279 4.340 0.522 0.000 0.215 18 L C 1.299 178.330 176.870 0.269 0.000 1.072 18 L CA 3.368 58.408 54.840 0.333 0.000 0.758 18 L CB -0.352 41.850 42.059 0.238 0.000 0.889 18 L HN -0.709 7.654 8.230 0.223 0.000 0.433 19 K N -1.887 118.607 120.400 0.157 0.000 2.015 19 K HA -0.547 3.855 4.320 0.137 0.000 0.216 19 K C 2.056 178.719 176.600 0.104 0.000 1.052 19 K CA 3.920 60.277 56.287 0.117 0.000 0.937 19 K CB -0.212 32.321 32.500 0.056 0.000 0.719 19 K HN 0.030 8.347 8.250 0.112 0.000 0.446 20 T N 0.842 115.447 114.554 0.084 0.000 2.635 20 T HA -0.432 3.925 4.350 0.011 0.000 0.267 20 T C 1.692 176.399 174.700 0.012 0.000 1.040 20 T CA 5.249 67.371 62.100 0.037 0.000 1.156 20 T CB -0.356 68.534 68.868 0.036 0.000 0.863 20 T HN 0.001 8.295 8.240 0.090 0.000 0.430 21 H N 3.144 122.189 119.070 -0.043 0.000 2.265 21 H HA -0.388 4.025 4.556 -0.238 0.000 0.293 21 H C 2.175 177.435 175.328 -0.114 0.000 1.089 21 H CA 3.725 59.679 56.048 -0.157 0.000 1.244 21 H CB 0.029 29.649 29.762 -0.236 0.000 1.355 21 H HN -0.099 8.291 8.280 0.184 0.000 0.485 22 I N -0.666 119.931 120.570 0.045 0.000 2.208 22 I HA -0.471 3.685 4.170 -0.024 0.000 0.245 22 I C 2.407 178.441 176.117 -0.138 0.000 1.097 22 I CA 4.160 65.480 61.300 0.033 0.000 1.363 22 I CB -0.281 37.895 38.000 0.294 0.000 1.051 22 I HN -0.031 8.374 8.210 0.326 0.000 0.413 23 K N -1.122 119.230 120.400 -0.080 0.000 2.147 23 K HA -0.266 4.008 4.320 -0.078 0.000 0.205 23 K C 1.057 177.571 176.600 -0.144 0.000 1.049 23 K CA 2.579 58.813 56.287 -0.089 0.000 0.936 23 K CB -0.236 32.239 32.500 -0.042 0.000 0.722 23 K HN 0.070 8.232 8.250 -0.017 0.078 0.446 24 T N -7.283 107.149 114.554 -0.203 0.000 3.022 24 T HA 0.122 4.374 4.350 -0.165 0.000 0.250 24 T C 1.360 175.866 174.700 -0.323 0.000 1.060 24 T CA 1.387 63.355 62.100 -0.219 0.000 1.013 24 T CB 0.460 69.217 68.868 -0.185 0.000 0.982 24 T HN -0.150 7.837 8.240 -0.216 0.123 0.508 25 K N -1.240 118.849 120.400 -0.518 0.000 2.367 25 K HA 0.176 4.197 4.320 -0.499 0.000 0.198 25 K C 0.427 176.580 176.600 -0.746 0.000 1.132 25 K CA 0.967 56.812 56.287 -0.738 0.000 0.941 25 K CB 2.098 33.844 32.500 -1.256 0.000 1.052 25 K HN -0.075 7.746 8.250 -0.531 0.110 0.507 26 H N -1.682 117.206 119.070 -0.304 0.000 3.309 26 H HA 0.151 4.556 4.556 -0.252 0.000 0.195 26 H C 0.478 175.640 175.328 -0.277 0.000 1.202 26 H CA 0.251 56.100 56.048 -0.332 0.000 1.470 26 H CB 1.342 30.736 29.762 -0.612 0.000 1.411 26 H HN 0.052 7.879 8.280 -0.553 0.122 0.477 27 S N 1.536 117.132 115.700 -0.173 0.000 3.319 27 S HA -0.322 4.073 4.470 -0.124 0.000 0.201 27 S C -0.812 173.734 174.600 -0.091 0.000 0.445 27 S CA 0.908 59.033 58.200 -0.125 0.000 1.746 27 S CB -0.833 62.313 63.200 -0.090 0.000 0.963 27 S HN -0.232 7.947 8.310 -0.218 0.000 0.424 28 K N -2.083 118.270 120.400 -0.079 0.000 4.771 28 K HA -0.386 3.900 4.320 -0.057 0.000 0.393 28 K C 0.401 176.965 176.600 -0.061 0.000 0.791 28 K CA 1.041 57.292 56.287 -0.059 0.000 0.923 28 K CB -1.670 30.806 32.500 -0.040 0.000 1.987 28 K HN -0.009 8.178 8.250 -0.085 0.012 0.311 29 E N 3.385 123.544 120.200 -0.068 0.000 2.244 29 E HA -0.036 4.277 4.350 -0.062 0.000 0.196 29 E C -0.046 176.525 176.600 -0.049 0.000 0.939 29 E CA 0.443 56.803 56.400 -0.066 0.000 0.884 29 E CB 0.685 30.335 29.700 -0.083 0.000 0.850 29 E HN 0.437 8.754 8.360 -0.071 0.000 0.481 30 K N 0.000 120.373 120.400 -0.045 0.000 2.780 30 K HA 0.000 4.300 4.320 -0.034 0.000 0.191 30 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 30 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 30 K HN 0.000 8.219 8.250 -0.051 0.000 0.543