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 4znf_1_A DATA FIRST_RESID 1 DATA SEQUENCE RPYHCSYCNF SFKTKGNLTK HMKSKAHSKK 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 R HA 0.000 4.510 4.340 0.283 0.000 0.208 1 R C 0.000 176.425 176.300 0.208 0.000 0.893 1 R CA 0.000 56.242 56.100 0.236 0.000 0.921 1 R CB 0.000 30.494 30.300 0.324 0.000 0.687 2 P HA -0.020 4.299 4.420 -0.168 0.000 0.286 2 P C -1.584 175.326 177.300 -0.649 0.000 1.577 2 P CA -0.051 62.887 63.100 -0.270 0.000 0.805 2 P CB -1.093 30.378 31.700 -0.381 0.000 1.706 3 Y N -0.868 119.605 120.300 0.288 0.000 2.544 3 Y HA 0.166 4.877 4.550 0.269 0.000 0.347 3 Y C -1.915 174.248 175.900 0.439 0.000 1.089 3 Y CA -0.782 57.520 58.100 0.336 0.000 1.230 3 Y CB 1.015 39.666 38.460 0.318 0.000 1.101 3 Y HN -0.084 8.298 8.280 0.419 0.149 0.641 4 H N 1.314 120.549 119.070 0.276 0.000 2.538 4 H HA 0.287 4.996 4.556 0.254 0.000 0.353 4 H C -0.791 174.710 175.328 0.288 0.000 1.109 4 H CA -1.314 54.879 56.048 0.241 0.000 1.192 4 H CB 3.139 32.966 29.762 0.108 0.000 1.555 4 H HN -0.485 8.025 8.280 0.382 0.000 0.518 5 C N 5.090 124.629 119.300 0.399 0.000 2.746 5 C HA -0.161 4.614 4.460 0.526 0.000 0.403 5 C C 0.920 176.075 174.990 0.276 0.000 1.270 5 C CA 0.220 59.507 59.018 0.449 0.000 1.978 5 C CB 0.618 28.672 27.740 0.523 0.000 2.724 5 C HN 0.220 8.625 8.230 0.291 0.000 0.678 6 S N 3.090 118.934 115.700 0.240 0.000 2.710 6 S HA 0.072 4.482 4.470 -0.099 0.000 0.224 6 S C -0.679 173.592 174.600 -0.549 0.000 0.948 6 S CA 1.352 59.501 58.200 -0.085 0.000 0.949 6 S CB -0.494 62.679 63.200 -0.046 0.000 0.778 6 S HN 0.496 9.027 8.310 0.370 0.000 0.498 7 Y N -2.764 117.547 120.300 0.019 0.000 3.054 7 Y HA 0.008 4.532 4.550 -0.044 0.000 0.134 7 Y C 0.207 176.171 175.900 0.107 0.000 0.934 7 Y CA 0.684 58.754 58.100 -0.050 0.000 1.895 7 Y CB 1.087 39.266 38.460 -0.468 0.000 1.298 7 Y HN -0.534 7.753 8.280 0.231 0.131 0.239 8 C N 0.712 120.275 119.300 0.438 0.000 2.967 8 C HA -0.042 4.591 4.460 0.289 0.000 0.239 8 C C 0.214 175.331 174.990 0.211 0.000 1.737 8 C CA 0.680 59.898 59.018 0.334 0.000 1.765 8 C CB -0.106 27.861 27.740 0.378 0.000 1.948 8 C HN 0.084 8.677 8.230 0.604 0.000 0.613 9 N N -1.247 117.534 118.700 0.135 0.000 2.377 9 N HA 0.002 4.800 4.740 0.097 0.000 0.259 9 N C -1.191 174.239 175.510 -0.133 0.000 1.332 9 N CA -0.442 52.631 53.050 0.038 0.000 0.877 9 N CB 0.916 39.412 38.487 0.016 0.000 1.299 9 N HN -0.074 8.388 8.380 0.138 0.000 0.501 10 F N 2.490 122.303 119.950 -0.228 0.000 2.541 10 F HA -0.004 4.237 4.527 -0.477 0.000 0.347 10 F C -1.107 174.137 175.800 -0.927 0.000 1.242 10 F CA -0.060 57.627 58.000 -0.522 0.000 1.123 10 F CB -0.669 38.038 39.000 -0.489 0.000 1.354 10 F HN -0.280 8.045 8.300 0.158 0.070 0.621 11 S N 4.747 119.947 115.700 -0.832 0.000 2.610 11 S HA 0.487 4.725 4.470 -0.689 -0.182 0.273 11 S C -0.788 173.318 174.600 -0.823 0.000 1.274 11 S CA -0.813 56.878 58.200 -0.847 0.000 1.023 11 S CB 1.084 63.753 63.200 -0.884 0.000 0.962 11 S HN -0.304 7.536 8.310 -0.784 0.000 0.523 12 F N 4.635 124.624 119.950 0.066 0.000 2.846 12 F HA 0.364 4.940 4.527 0.081 0.000 0.388 12 F C -1.130 174.696 175.800 0.043 0.000 1.259 12 F CA -1.224 56.822 58.000 0.078 0.000 1.118 12 F CB 1.670 40.711 39.000 0.068 0.000 1.512 12 F HN 0.300 8.741 8.300 0.236 0.000 0.502 13 K N -1.942 118.548 120.400 0.149 0.000 2.464 13 K HA 0.121 4.501 4.320 0.101 0.000 0.206 13 K C -0.774 175.630 176.600 -0.327 0.000 1.186 13 K CA -0.048 56.240 56.287 0.002 0.000 0.990 13 K CB 1.189 33.699 32.500 0.017 0.000 1.003 13 K HN 0.247 8.609 8.250 0.186 0.000 0.562 14 T N -4.189 110.028 114.554 -0.563 0.000 2.654 14 T HA 0.193 3.833 4.350 -1.184 0.000 0.289 14 T C -0.560 173.532 174.700 -1.015 0.000 1.062 14 T CA -1.679 59.885 62.100 -0.893 0.000 1.041 14 T CB 1.528 70.194 68.868 -0.336 0.000 1.417 14 T HN -0.864 7.200 8.240 -0.294 0.000 0.510 15 K N -0.070 120.033 120.400 -0.496 0.000 2.098 15 K HA -0.081 4.291 4.320 0.086 0.000 0.203 15 K C 1.997 178.525 176.600 -0.120 0.000 1.051 15 K CA 3.095 59.336 56.287 -0.075 0.000 0.957 15 K CB -0.191 32.381 32.500 0.121 0.000 0.738 15 K HN 0.280 8.322 8.250 -0.346 0.000 0.447 16 G N -2.271 106.454 108.800 -0.124 0.000 2.507 16 G HA2 -0.281 3.632 3.960 -0.079 0.000 0.221 16 G HA3 -0.281 3.627 3.960 -0.088 0.000 0.221 16 G C 1.601 176.407 174.900 -0.157 0.000 1.119 16 G CA 2.185 47.222 45.100 -0.106 0.000 0.751 16 G HN 0.526 8.740 8.290 -0.126 0.000 0.574 17 N N 0.909 119.479 118.700 -0.216 0.000 2.176 17 N HA -0.056 4.552 4.740 -0.221 0.000 0.187 17 N C 1.765 176.832 175.510 -0.738 0.000 1.043 17 N CA 2.676 55.537 53.050 -0.314 0.000 0.851 17 N CB 0.160 38.570 38.487 -0.127 0.000 1.018 17 N HN -0.843 7.385 8.380 -0.216 0.023 0.436 18 L N 0.869 121.574 121.223 -0.863 0.000 2.051 18 L HA -0.302 2.696 4.340 -2.236 0.000 0.214 18 L C 2.012 178.626 176.870 -0.427 0.000 1.076 18 L CA 3.730 58.000 54.840 -0.949 0.000 0.758 18 L CB -0.947 41.079 42.059 -0.056 0.000 0.890 18 L HN -0.636 7.285 8.230 -0.515 0.000 0.433 19 T N 0.225 114.640 114.554 -0.233 0.000 2.746 19 T HA -0.365 3.946 4.350 -0.066 0.000 0.267 19 T C 1.646 176.263 174.700 -0.139 0.000 1.039 19 T CA 4.926 66.955 62.100 -0.119 0.000 1.142 19 T CB -0.573 68.252 68.868 -0.071 0.000 0.866 19 T HN 0.389 8.387 8.240 -0.211 0.115 0.444 20 K N -0.897 119.387 120.400 -0.192 0.000 2.173 20 K HA -0.393 3.867 4.320 -0.100 0.000 0.207 20 K C 1.906 178.445 176.600 -0.102 0.000 1.046 20 K CA 3.339 59.541 56.287 -0.141 0.000 0.929 20 K CB -0.336 32.071 32.500 -0.154 0.000 0.720 20 K HN -0.479 7.526 8.250 -0.242 0.100 0.453 21 H N 0.325 119.230 119.070 -0.275 0.000 2.317 21 H HA -0.125 4.340 4.556 -0.151 0.000 0.304 21 H C 2.161 177.452 175.328 -0.063 0.000 1.067 21 H CA 3.123 59.074 56.048 -0.163 0.000 1.352 21 H CB 0.257 29.946 29.762 -0.122 0.000 1.398 21 H HN -0.627 7.363 8.280 -0.257 0.135 0.510 22 M N -4.324 115.225 119.600 -0.086 0.000 2.632 22 M HA -0.163 4.227 4.480 -0.150 0.000 0.256 22 M C 1.338 177.587 176.300 -0.084 0.000 1.080 22 M CA 1.039 56.282 55.300 -0.094 0.000 1.084 22 M CB -0.698 31.897 32.600 -0.008 0.000 1.439 22 M HN -0.497 7.729 8.290 -0.022 0.051 0.509 23 K N -0.976 119.373 120.400 -0.084 0.000 2.005 23 K HA -0.072 4.216 4.320 -0.053 0.000 0.206 23 K C 0.730 177.287 176.600 -0.072 0.000 1.044 23 K CA 1.388 57.635 56.287 -0.067 0.000 0.942 23 K CB 0.693 33.155 32.500 -0.063 0.000 0.727 23 K HN 0.212 8.221 8.250 -0.089 0.187 0.439 24 S N -0.711 114.939 115.700 -0.082 0.000 2.587 24 S HA -0.112 4.320 4.470 -0.063 0.000 0.260 24 S C 0.460 175.000 174.600 -0.101 0.000 1.353 24 S CA 1.022 59.174 58.200 -0.080 0.000 0.995 24 S CB 0.704 63.859 63.200 -0.074 0.000 0.912 24 S HN -0.570 7.690 8.310 -0.083 0.000 0.568 25 K N 0.429 120.777 120.400 -0.088 0.000 3.000 25 K HA -0.092 4.177 4.320 -0.084 0.000 0.265 25 K C -1.013 175.508 176.600 -0.133 0.000 1.260 25 K CA 0.003 56.235 56.287 -0.091 0.000 1.209 25 K CB -2.532 29.927 32.500 -0.067 0.000 1.484 25 K HN 0.330 8.536 8.250 -0.073 0.000 0.283 26 A N 2.401 125.104 122.820 -0.196 0.000 1.881 26 A HA -0.160 3.972 4.320 -0.314 0.000 0.208 26 A C -0.630 176.805 177.584 -0.248 0.000 1.264 26 A CA 2.167 54.008 52.037 -0.327 0.000 0.629 26 A CB 0.566 19.202 19.000 -0.606 0.000 0.906 26 A HN 0.454 8.390 8.150 -0.196 0.096 0.476 27 H N -5.301 113.589 119.070 -0.300 0.000 3.719 27 H HA 0.037 4.426 4.556 -0.278 0.000 0.457 27 H C -1.932 173.103 175.328 -0.487 0.000 1.603 27 H CA -1.088 54.737 56.048 -0.371 0.000 1.502 27 H CB -0.986 28.510 29.762 -0.444 0.000 2.675 27 H HN -0.226 8.076 8.280 0.036 0.000 0.707 28 S N 0.529 116.154 115.700 -0.124 0.000 2.564 28 S HA 0.074 4.560 4.470 0.027 0.000 0.141 28 S C -0.589 174.032 174.600 0.034 0.000 1.474 28 S CA -0.141 58.062 58.200 0.006 0.000 1.236 28 S CB 0.782 64.061 63.200 0.131 0.000 1.481 28 S HN -0.310 7.957 8.310 -0.071 0.000 0.397 29 K N 3.338 123.749 120.400 0.017 0.000 2.393 29 K HA 0.047 4.376 4.320 0.014 0.000 0.193 29 K C 0.215 176.844 176.600 0.048 0.000 1.026 29 K CA 0.817 57.117 56.287 0.022 0.000 1.064 29 K CB 0.040 32.543 32.500 0.004 0.000 0.833 29 K HN 0.127 8.368 8.250 -0.014 0.000 0.521 30 K N 0.000 120.455 120.400 0.092 0.000 2.780 30 K HA 0.000 4.354 4.320 0.057 0.000 0.191 30 K CA 0.000 56.340 56.287 0.088 0.000 0.838 30 K CB 0.000 32.571 32.500 0.119 0.000 1.064 30 K HN 0.000 8.266 8.250 0.128 0.061 0.543