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 3znf_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 4.406 4.340 0.111 0.000 0.208 1 R C 0.000 176.363 176.300 0.105 0.000 0.893 1 R CA 0.000 56.218 56.100 0.196 0.000 0.921 1 R CB 0.000 30.507 30.300 0.346 0.000 0.687 2 P HA -0.059 4.233 4.420 -0.214 0.000 0.242 2 P C -1.346 175.652 177.300 -0.504 0.000 1.198 2 P CA 0.703 63.646 63.100 -0.262 0.000 0.756 2 P CB 0.343 31.826 31.700 -0.362 0.000 0.911 3 Y N -2.298 118.164 120.300 0.270 0.000 2.609 3 Y HA 0.204 4.896 4.550 0.236 0.000 0.350 3 Y C -1.929 174.256 175.900 0.474 0.000 1.050 3 Y CA -1.579 56.711 58.100 0.316 0.000 1.290 3 Y CB 0.585 39.218 38.460 0.289 0.000 1.094 3 Y HN -0.418 7.947 8.280 0.382 0.145 0.583 4 H N 2.445 121.688 119.070 0.289 0.000 2.489 4 H HA 0.313 5.069 4.556 0.333 0.000 0.343 4 H C -0.541 174.972 175.328 0.308 0.000 1.086 4 H CA -1.337 54.878 56.048 0.278 0.000 1.198 4 H CB 2.823 32.666 29.762 0.134 0.000 1.490 4 H HN -0.294 8.224 8.280 0.397 0.000 0.504 5 C N 5.486 125.063 119.300 0.462 0.000 2.812 5 C HA -0.231 4.532 4.460 0.505 0.000 0.395 5 C C 0.593 175.747 174.990 0.273 0.000 1.256 5 C CA 0.886 60.184 59.018 0.467 0.000 1.962 5 C CB 0.766 28.836 27.740 0.550 0.000 2.701 5 C HN -0.013 8.472 8.230 0.426 0.000 0.702 6 S N 2.760 118.591 115.700 0.219 0.000 2.679 6 S HA 0.055 4.443 4.470 -0.136 0.000 0.233 6 S C -0.687 173.511 174.600 -0.670 0.000 0.951 6 S CA 1.385 59.495 58.200 -0.150 0.000 0.973 6 S CB 0.087 63.207 63.200 -0.133 0.000 0.778 6 S HN 0.451 8.981 8.310 0.367 0.000 0.477 7 Y N -3.366 116.943 120.300 0.015 0.000 2.956 7 Y HA 0.011 4.530 4.550 -0.051 0.000 0.126 7 Y C -0.140 175.822 175.900 0.103 0.000 0.949 7 Y CA 0.843 58.905 58.100 -0.063 0.000 1.887 7 Y CB 1.081 39.231 38.460 -0.516 0.000 1.267 7 Y HN -0.571 7.704 8.280 0.206 0.129 0.224 8 C N 0.805 120.368 119.300 0.438 0.000 2.978 8 C HA -0.030 4.604 4.460 0.291 0.000 0.253 8 C C 0.209 175.334 174.990 0.226 0.000 1.533 8 C CA 0.614 59.837 59.018 0.343 0.000 1.858 8 C CB -0.054 27.924 27.740 0.396 0.000 2.015 8 C HN 0.102 8.694 8.230 0.603 0.000 0.643 9 N N -1.338 117.450 118.700 0.146 0.000 2.299 9 N HA -0.011 4.788 4.740 0.099 0.000 0.246 9 N C -1.146 174.286 175.510 -0.130 0.000 1.254 9 N CA -0.542 52.533 53.050 0.042 0.000 0.879 9 N CB 0.899 39.397 38.487 0.017 0.000 1.214 9 N HN -0.079 8.388 8.380 0.145 0.000 0.510 10 F N 2.277 122.105 119.950 -0.202 0.000 2.516 10 F HA -0.115 4.119 4.527 -0.488 0.000 0.351 10 F C -1.118 174.241 175.800 -0.735 0.000 1.208 10 F CA 0.408 58.102 58.000 -0.511 0.000 1.073 10 F CB -0.388 38.261 39.000 -0.585 0.000 1.203 10 F HN -0.389 7.954 8.300 0.195 0.074 0.602 11 S N 7.067 122.342 115.700 -0.708 0.000 2.439 11 S HA 0.355 4.760 4.470 -0.432 -0.194 0.282 11 S C -0.651 173.721 174.600 -0.381 0.000 1.170 11 S CA -1.038 56.818 58.200 -0.573 0.000 1.054 11 S CB 0.778 63.586 63.200 -0.652 0.000 0.956 11 S HN -0.250 7.598 8.310 -0.769 0.000 0.490 12 F N 8.059 128.085 119.950 0.127 0.000 2.355 12 F HA 0.192 4.805 4.527 0.143 0.000 0.340 12 F C -0.327 175.522 175.800 0.082 0.000 1.067 12 F CA -0.293 57.783 58.000 0.126 0.000 1.116 12 F CB 0.812 39.869 39.000 0.095 0.000 1.582 12 F HN 0.227 8.908 8.300 0.635 0.000 0.512 13 K N -2.640 117.869 120.400 0.182 0.000 2.367 13 K HA 0.053 4.464 4.320 0.152 0.000 0.198 13 K C -0.675 175.760 176.600 -0.274 0.000 1.132 13 K CA 0.831 57.147 56.287 0.049 0.000 0.941 13 K CB 1.092 33.614 32.500 0.037 0.000 1.052 13 K HN 0.137 8.517 8.250 0.217 0.000 0.507 14 T N -5.720 108.506 114.554 -0.547 0.000 2.838 14 T HA 0.238 3.752 4.350 -1.393 0.000 0.292 14 T C -0.811 173.263 174.700 -1.043 0.000 1.113 14 T CA -2.084 59.446 62.100 -0.950 0.000 1.008 14 T CB 2.605 71.274 68.868 -0.331 0.000 1.259 14 T HN -0.807 7.259 8.240 -0.290 0.000 0.520 15 K N 1.519 121.532 120.400 -0.645 0.000 2.097 15 K HA -0.239 4.059 4.320 -0.036 0.000 0.206 15 K C 1.990 178.496 176.600 -0.156 0.000 1.049 15 K CA 3.435 59.627 56.287 -0.158 0.000 0.933 15 K CB -0.236 32.314 32.500 0.083 0.000 0.717 15 K HN 0.607 8.593 8.250 -0.441 0.000 0.442 16 G N -2.865 105.845 108.800 -0.150 0.000 2.491 16 G HA2 -0.306 3.606 3.960 -0.079 0.000 0.218 16 G HA3 -0.306 3.602 3.960 -0.086 0.000 0.218 16 G C 1.409 176.226 174.900 -0.137 0.000 1.180 16 G CA 2.022 47.058 45.100 -0.107 0.000 0.774 16 G HN 0.426 8.610 8.290 -0.159 0.010 0.562 17 N N 1.744 120.351 118.700 -0.156 0.000 2.039 17 N HA -0.237 4.453 4.740 -0.084 0.000 0.193 17 N C 2.173 177.415 175.510 -0.447 0.000 1.044 17 N CA 2.982 55.946 53.050 -0.142 0.000 0.847 17 N CB -0.159 38.353 38.487 0.042 0.000 1.030 17 N HN -0.899 7.382 8.380 -0.166 0.000 0.422 18 L N 0.321 121.172 121.223 -0.620 0.000 2.034 18 L HA -0.329 2.617 4.340 -2.324 0.000 0.217 18 L C 1.906 178.476 176.870 -0.499 0.000 1.077 18 L CA 3.735 57.998 54.840 -0.960 0.000 0.769 18 L CB -0.889 41.011 42.059 -0.265 0.000 0.890 18 L HN -0.082 7.911 8.230 -0.396 0.000 0.435 19 T N 0.095 114.494 114.554 -0.259 0.000 2.759 19 T HA -0.424 3.866 4.350 -0.101 0.000 0.269 19 T C 1.670 176.283 174.700 -0.144 0.000 1.042 19 T CA 5.215 67.231 62.100 -0.141 0.000 1.140 19 T CB -0.745 68.071 68.868 -0.086 0.000 0.864 19 T HN 0.450 8.437 8.240 -0.230 0.115 0.455 20 K N 0.773 121.072 120.400 -0.168 0.000 2.152 20 K HA -0.390 3.880 4.320 -0.083 0.000 0.206 20 K C 2.038 178.581 176.600 -0.095 0.000 1.048 20 K CA 3.325 59.545 56.287 -0.112 0.000 0.933 20 K CB -0.066 32.381 32.500 -0.089 0.000 0.721 20 K HN -0.167 7.846 8.250 -0.202 0.116 0.447 21 H N 0.437 119.334 119.070 -0.287 0.000 2.299 21 H HA -0.187 4.275 4.556 -0.156 0.000 0.302 21 H C 2.181 177.453 175.328 -0.094 0.000 1.078 21 H CA 3.228 59.154 56.048 -0.202 0.000 1.323 21 H CB 0.084 29.682 29.762 -0.273 0.000 1.381 21 H HN -0.588 7.401 8.280 -0.281 0.123 0.498 22 M N -3.514 116.001 119.600 -0.142 0.000 2.358 22 M HA -0.265 4.121 4.480 -0.157 0.000 0.264 22 M C 2.211 178.447 176.300 -0.107 0.000 1.064 22 M CA 1.686 56.913 55.300 -0.120 0.000 1.093 22 M CB -0.683 31.899 32.600 -0.030 0.000 1.401 22 M HN -0.489 7.746 8.290 -0.092 0.000 0.440 23 K N -0.095 120.244 120.400 -0.100 0.000 1.973 23 K HA -0.214 4.070 4.320 -0.060 0.000 0.210 23 K C 0.962 177.511 176.600 -0.084 0.000 1.045 23 K CA 1.917 58.158 56.287 -0.076 0.000 0.937 23 K CB 0.147 32.607 32.500 -0.066 0.000 0.721 23 K HN 0.172 8.114 8.250 -0.106 0.245 0.438 24 S N -1.510 114.132 115.700 -0.096 0.000 2.614 24 S HA -0.190 4.237 4.470 -0.072 0.000 0.251 24 S C 0.169 174.699 174.600 -0.116 0.000 1.388 24 S CA 0.258 58.401 58.200 -0.094 0.000 0.973 24 S CB 0.562 63.706 63.200 -0.093 0.000 0.926 24 S HN -0.580 7.673 8.310 -0.095 0.000 0.580 25 K N 0.778 121.115 120.400 -0.104 0.000 2.706 25 K HA -0.126 4.138 4.320 -0.093 0.000 0.217 25 K C 0.875 177.380 176.600 -0.159 0.000 1.019 25 K CA 0.207 56.431 56.287 -0.106 0.000 1.181 25 K CB -0.268 32.184 32.500 -0.080 0.000 0.940 25 K HN 0.257 8.455 8.250 -0.088 0.000 0.491 26 A N -0.412 122.268 122.820 -0.233 0.000 2.021 26 A HA -0.220 3.860 4.320 -0.400 0.000 0.206 26 A C -0.333 177.042 177.584 -0.348 0.000 1.210 26 A CA 1.980 53.771 52.037 -0.410 0.000 0.733 26 A CB 0.024 18.618 19.000 -0.677 0.000 0.839 26 A HN -0.120 7.747 8.150 -0.221 0.151 0.495 27 H N -5.962 112.919 119.070 -0.314 0.000 3.770 27 H HA 0.063 4.445 4.556 -0.291 0.000 0.497 27 H C -1.871 173.199 175.328 -0.430 0.000 1.702 27 H CA -1.021 54.792 56.048 -0.391 0.000 1.556 27 H CB -0.302 29.140 29.762 -0.533 0.000 2.677 27 H HN -0.092 8.162 8.280 -0.043 0.000 0.710 28 S N 0.943 116.610 115.700 -0.056 0.000 2.530 28 S HA 0.050 4.615 4.470 0.158 0.000 0.203 28 S C 0.164 174.794 174.600 0.050 0.000 0.787 28 S CA -0.028 58.219 58.200 0.078 0.000 1.015 28 S CB 0.387 63.693 63.200 0.177 0.000 1.687 28 S HN 0.061 8.342 8.310 -0.048 0.000 0.484 29 K N 1.702 122.111 120.400 0.015 0.000 2.968 29 K HA 0.088 4.412 4.320 0.007 0.000 0.249 29 K C -0.228 176.388 176.600 0.027 0.000 1.062 29 K CA 0.176 56.470 56.287 0.010 0.000 1.215 29 K CB -1.328 31.167 32.500 -0.007 0.000 1.097 29 K HN 0.287 8.531 8.250 -0.010 0.000 0.462 30 K N 0.000 120.431 120.400 0.051 0.000 2.780 30 K HA 0.000 4.340 4.320 0.033 0.000 0.191 30 K CA 0.000 56.317 56.287 0.050 0.000 0.838 30 K CB 0.000 32.535 32.500 0.058 0.000 1.064 30 K HN 0.000 8.166 8.250 0.070 0.126 0.543