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 7znf_1_A DATA FIRST_RESID 1 DATA SEQUENCE KTYQCQYCEK RFADSSNLKT 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 4.231 4.320 -0.149 0.000 0.191 1 K C 0.000 176.427 176.600 -0.288 0.000 0.988 1 K CA 0.000 56.174 56.287 -0.188 0.000 0.838 1 K CB 0.000 32.429 32.500 -0.118 0.000 1.064 2 T N 0.693 115.053 114.554 -0.323 0.000 2.910 2 T HA 0.218 4.371 4.350 -0.330 0.000 0.287 2 T C -1.216 173.204 174.700 -0.467 0.000 1.050 2 T CA -0.406 61.498 62.100 -0.325 0.000 1.011 2 T CB 1.442 70.228 68.868 -0.136 0.000 1.195 2 T HN -0.459 7.627 8.240 -0.257 0.000 0.540 3 Y N 0.119 120.462 120.300 0.071 0.000 2.509 3 Y HA 0.300 4.894 4.550 0.073 0.000 0.341 3 Y C -1.542 174.458 175.900 0.167 0.000 1.038 3 Y CA -1.069 57.099 58.100 0.112 0.000 1.089 3 Y CB 2.951 41.496 38.460 0.142 0.000 1.241 3 Y HN 0.053 8.379 8.280 0.075 0.000 0.468 4 Q N 0.860 120.858 119.800 0.331 0.000 2.544 4 Q HA 0.382 4.983 4.340 0.261 -0.104 0.291 4 Q C -1.757 174.408 176.000 0.276 0.000 1.068 4 Q CA -1.820 54.134 55.803 0.252 0.000 0.785 4 Q CB 3.637 32.426 28.738 0.084 0.000 1.481 4 Q HN -0.040 8.425 8.270 0.325 0.000 0.430 5 C N 1.441 120.911 119.300 0.283 0.000 2.347 5 C HA 0.321 4.832 4.460 0.084 0.000 0.366 5 C C -0.842 174.092 174.990 -0.093 0.000 1.241 5 C CA -1.807 57.302 59.018 0.152 0.000 2.360 5 C CB 1.476 29.456 27.740 0.399 0.000 2.290 5 C HN 0.229 8.613 8.230 0.258 0.000 0.587 6 Q N 0.921 120.452 119.800 -0.448 0.000 2.164 6 Q HA 0.215 4.429 4.340 -0.211 0.000 0.226 6 Q C -0.541 175.189 176.000 -0.450 0.000 0.813 6 Q CA 0.786 56.321 55.803 -0.447 0.000 0.978 6 Q CB 0.601 29.049 28.738 -0.484 0.000 1.149 6 Q HN 0.354 8.140 8.270 -0.805 0.000 0.489 7 Y N -1.446 118.829 120.300 -0.043 0.000 2.353 7 Y HA 0.005 4.471 4.550 -0.140 0.000 0.294 7 Y C 0.604 176.484 175.900 -0.034 0.000 1.135 7 Y CA 0.568 58.557 58.100 -0.186 0.000 1.176 7 Y CB 0.774 38.809 38.460 -0.708 0.000 1.124 7 Y HN -0.261 7.687 8.280 -0.553 0.000 0.537 8 C N -2.096 117.346 119.300 0.237 0.000 3.188 8 C HA 0.364 4.942 4.460 0.196 0.000 0.379 8 C C -0.161 174.931 174.990 0.169 0.000 2.263 8 C CA -2.194 56.985 59.018 0.268 0.000 1.616 8 C CB 2.594 30.605 27.740 0.453 0.000 2.632 8 C HN -0.492 7.914 8.230 0.292 0.000 0.488 9 E N 0.972 121.250 120.200 0.130 0.000 3.406 9 E HA 0.161 4.537 4.350 0.044 0.000 0.210 9 E C -1.672 174.928 176.600 -0.000 0.000 1.167 9 E CA -0.645 55.786 56.400 0.052 0.000 1.132 9 E CB -0.983 28.735 29.700 0.029 0.000 1.309 9 E HN 0.142 8.590 8.360 0.147 0.000 0.424 10 K N -0.526 119.863 120.400 -0.019 0.000 2.281 10 K HA 0.298 4.476 4.320 -0.238 0.000 0.242 10 K C -1.631 174.663 176.600 -0.511 0.000 0.971 10 K CA -2.018 54.116 56.287 -0.255 0.000 0.834 10 K CB 3.164 35.502 32.500 -0.270 0.000 1.181 10 K HN -0.211 8.087 8.250 0.080 0.000 0.435 11 R N -1.192 118.810 120.500 -0.829 0.000 2.854 11 R HA 0.648 4.780 4.340 -0.517 -0.102 0.271 11 R C -1.232 174.207 176.300 -1.435 0.000 0.996 11 R CA -1.466 54.148 56.100 -0.810 0.000 0.961 11 R CB 2.305 32.402 30.300 -0.337 0.000 1.182 11 R HN 0.103 7.945 8.270 -0.712 0.000 0.479 12 F N -1.577 118.378 119.950 0.008 0.000 2.603 12 F HA 0.245 4.778 4.527 0.010 0.000 0.317 12 F C -1.118 174.729 175.800 0.078 0.000 1.066 12 F CA -1.871 56.152 58.000 0.039 0.000 0.941 12 F CB 3.436 42.472 39.000 0.061 0.000 1.291 12 F HN 0.407 8.667 8.300 -0.066 0.000 0.472 13 A N 0.313 123.276 122.820 0.239 0.000 2.937 13 A HA 0.143 4.544 4.320 0.135 0.000 0.338 13 A C -1.028 176.678 177.584 0.203 0.000 1.273 13 A CA -0.686 51.449 52.037 0.162 0.000 0.937 13 A CB -0.805 18.247 19.000 0.087 0.000 1.133 13 A HN 0.274 8.584 8.150 0.266 0.000 0.491 14 D N -0.584 120.006 120.400 0.317 0.000 10.038 14 D HA -0.124 4.766 4.640 0.417 0.000 0.332 14 D C -1.266 175.162 176.300 0.214 0.000 3.029 14 D CA 0.314 54.499 54.000 0.308 0.000 2.583 14 D CB 0.142 41.030 40.800 0.148 0.000 1.343 14 D HN -0.734 7.885 8.370 0.414 0.000 0.937 15 S N -0.749 114.912 115.700 -0.063 0.000 2.573 15 S HA 0.230 4.491 4.470 -0.347 0.000 0.244 15 S C -0.309 174.200 174.600 -0.151 0.000 0.984 15 S CA -0.139 57.871 58.200 -0.318 0.000 1.001 15 S CB -0.512 62.336 63.200 -0.586 0.000 0.788 15 S HN -0.047 8.259 8.310 -0.006 0.000 0.456 16 S N 0.307 115.973 115.700 -0.056 0.000 2.620 16 S HA 0.036 4.475 4.470 -0.053 0.000 0.234 16 S C 1.732 176.314 174.600 -0.030 0.000 1.064 16 S CA 0.968 59.148 58.200 -0.034 0.000 0.920 16 S CB 1.118 64.321 63.200 0.004 0.000 0.826 16 S HN -0.190 8.002 8.310 -0.000 0.117 0.557 17 N N 3.584 122.296 118.700 0.021 0.000 2.069 17 N HA -0.298 4.480 4.740 0.064 0.000 0.191 17 N C 2.196 177.621 175.510 -0.142 0.000 1.031 17 N CA 2.997 56.081 53.050 0.058 0.000 0.852 17 N CB -0.738 37.889 38.487 0.234 0.000 1.018 17 N HN -0.110 8.305 8.380 0.059 0.000 0.423 18 L N 0.571 121.578 121.223 -0.360 0.000 2.012 18 L HA -0.302 3.022 4.340 -1.693 0.000 0.210 18 L C 1.028 177.707 176.870 -0.318 0.000 1.073 18 L CA 3.714 58.085 54.840 -0.781 0.000 0.748 18 L CB -0.384 41.351 42.059 -0.539 0.000 0.891 18 L HN -0.480 7.657 8.230 -0.155 0.000 0.431 19 K N -3.446 116.843 120.400 -0.185 0.000 2.127 19 K HA -0.294 3.972 4.320 -0.090 0.000 0.208 19 K C 1.002 177.557 176.600 -0.074 0.000 1.047 19 K CA 2.564 58.790 56.287 -0.103 0.000 0.927 19 K CB -0.667 31.786 32.500 -0.079 0.000 0.716 19 K HN 0.409 8.485 8.250 -0.181 0.066 0.450 20 T N -4.723 109.792 114.554 -0.065 0.000 2.866 20 T HA -0.059 4.267 4.350 -0.040 0.000 0.250 20 T C 1.481 176.160 174.700 -0.035 0.000 1.033 20 T CA 2.494 64.573 62.100 -0.035 0.000 1.145 20 T CB 0.488 69.354 68.868 -0.004 0.000 0.866 20 T HN -0.709 7.364 8.240 -0.077 0.121 0.434 21 H N 4.207 123.208 119.070 -0.114 0.000 2.286 21 H HA -0.502 4.058 4.556 0.007 0.000 0.284 21 H C 1.669 176.974 175.328 -0.039 0.000 1.116 21 H CA 3.793 59.796 56.048 -0.075 0.000 1.175 21 H CB -0.313 29.274 29.762 -0.292 0.000 1.347 21 H HN -0.210 8.072 8.280 0.003 0.000 0.475 22 I N -2.740 117.627 120.570 -0.339 0.000 2.236 22 I HA -0.440 3.600 4.170 -0.216 0.000 0.249 22 I C 1.788 177.780 176.117 -0.208 0.000 1.102 22 I CA 3.486 64.648 61.300 -0.230 0.000 1.365 22 I CB 0.097 38.084 38.000 -0.021 0.000 1.051 22 I HN -0.599 7.533 8.210 -0.117 0.008 0.420 23 K N -3.196 117.111 120.400 -0.155 0.000 2.811 23 K HA 0.068 4.320 4.320 -0.113 0.000 0.217 23 K C -0.371 176.163 176.600 -0.110 0.000 1.115 23 K CA 0.172 56.390 56.287 -0.114 0.000 1.179 23 K CB -0.531 31.923 32.500 -0.076 0.000 0.994 23 K HN 0.028 8.087 8.250 -0.130 0.114 0.464 24 T N 0.436 114.892 114.554 -0.163 0.000 3.232 24 T HA 0.135 4.442 4.350 -0.072 0.000 0.259 24 T C 0.618 175.224 174.700 -0.156 0.000 0.987 24 T CA 1.684 63.717 62.100 -0.113 0.000 1.096 24 T CB 1.351 70.187 68.868 -0.053 0.000 1.131 24 T HN -0.035 7.940 8.240 -0.259 0.110 0.445 25 K N -2.152 118.056 120.400 -0.319 0.000 2.365 25 K HA 0.206 4.406 4.320 -0.199 0.000 0.195 25 K C -0.643 175.682 176.600 -0.459 0.000 1.079 25 K CA 0.714 56.768 56.287 -0.388 0.000 0.979 25 K CB 2.026 34.248 32.500 -0.462 0.000 0.929 25 K HN -0.312 7.670 8.250 -0.447 0.000 0.523 26 H N -1.691 117.269 119.070 -0.184 0.000 2.421 26 H HA 0.241 4.719 4.556 -0.131 0.000 0.241 26 H C -0.662 174.558 175.328 -0.179 0.000 1.428 26 H CA -2.256 53.679 56.048 -0.188 0.000 1.136 26 H CB -0.551 29.030 29.762 -0.302 0.000 1.612 26 H HN -0.626 7.226 8.280 -0.565 0.089 0.537 27 S N 1.413 117.071 115.700 -0.069 0.000 3.334 27 S HA 0.012 4.439 4.470 -0.071 0.000 0.188 27 S C -0.904 173.668 174.600 -0.046 0.000 1.404 27 S CA -1.335 56.826 58.200 -0.065 0.000 1.040 27 S CB -0.911 62.249 63.200 -0.067 0.000 1.352 27 S HN 0.160 8.356 8.310 -0.082 0.065 0.501 28 K N 3.970 124.342 120.400 -0.046 0.000 3.451 28 K HA -0.351 3.943 4.320 -0.043 0.000 0.273 28 K C -0.686 175.901 176.600 -0.022 0.000 0.944 28 K CA 0.612 56.876 56.287 -0.037 0.000 0.734 28 K CB -2.197 30.280 32.500 -0.037 0.000 1.437 28 K HN -0.349 7.804 8.250 -0.058 0.063 0.454 29 E N -6.993 113.201 120.200 -0.011 0.000 2.551 29 E HA -0.381 3.975 4.350 0.011 0.000 0.251 29 E C -0.374 176.222 176.600 -0.007 0.000 1.210 29 E CA 1.612 58.013 56.400 0.000 0.000 0.725 29 E CB -1.467 28.236 29.700 0.005 0.000 1.290 29 E HN 0.125 8.481 8.360 -0.007 0.000 0.413 30 K N 0.000 120.390 120.400 -0.017 0.000 2.780 30 K HA 0.000 4.313 4.320 -0.012 0.000 0.191 30 K CA 0.000 56.276 56.287 -0.017 0.000 0.838 30 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 30 K HN 0.000 8.059 8.250 -0.023 0.177 0.543