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 1zwc_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVSEIQFMHN LGKHLSSMER VEWLRKKLQD VHNFVAL 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 A HA 0.000 4.333 4.320 0.021 0.000 0.244 1 A C 0.000 177.567 177.584 -0.029 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 V N 0.594 120.520 119.914 0.019 0.000 2.881 2 V HA 0.210 4.319 4.120 -0.019 0.000 0.303 2 V C -1.063 174.971 176.094 -0.100 0.000 1.070 2 V CA 0.031 62.341 62.300 0.015 0.000 1.074 2 V CB 1.198 33.080 31.823 0.098 0.000 1.012 2 V HN 0.131 8.361 8.190 0.066 0.000 0.482 3 S N 2.242 117.844 115.700 -0.163 0.000 2.640 3 S HA 0.141 4.175 4.470 -0.727 0.000 0.163 3 S C -1.729 172.794 174.600 -0.128 0.000 0.936 3 S CA 0.450 58.373 58.200 -0.462 0.000 1.081 3 S CB 0.189 62.962 63.200 -0.712 0.000 1.720 3 S HN -0.210 8.056 8.310 -0.073 0.000 0.488 4 E N 0.523 120.755 120.200 0.052 0.000 3.575 4 E HA 0.150 4.529 4.350 0.048 0.000 0.263 4 E C -0.771 175.885 176.600 0.093 0.000 1.230 4 E CA -0.213 56.219 56.400 0.054 0.000 1.875 4 E CB 0.973 30.678 29.700 0.009 0.000 1.961 4 E HN -0.038 8.400 8.360 0.130 0.000 0.904 5 I N -0.326 120.292 120.570 0.080 0.000 3.300 5 I HA 0.019 4.233 4.170 0.072 0.000 0.279 5 I C 0.623 176.791 176.117 0.085 0.000 1.172 5 I CA 0.750 62.086 61.300 0.060 0.000 1.431 5 I CB 1.168 39.169 38.000 0.002 0.000 1.240 5 I HN -0.602 7.648 8.210 0.066 0.000 0.453 6 Q N -0.640 119.215 119.800 0.091 0.000 2.050 6 Q HA -0.297 4.076 4.340 0.055 0.000 0.202 6 Q C 0.350 176.454 176.000 0.173 0.000 0.980 6 Q CA 2.782 58.650 55.803 0.107 0.000 0.840 6 Q CB 0.243 29.045 28.738 0.107 0.000 0.898 6 Q HN -0.515 7.959 8.270 0.083 -0.155 0.424 7 F N -2.464 117.503 119.950 0.030 0.000 2.496 7 F HA -0.267 4.276 4.527 0.026 0.000 0.344 7 F C 0.974 176.795 175.800 0.036 0.000 1.155 7 F CA 2.875 60.891 58.000 0.027 0.000 1.302 7 F CB 0.698 39.707 39.000 0.015 0.000 1.159 7 F HN -0.113 8.403 8.300 0.360 0.000 0.595 8 M N -3.285 116.302 119.600 -0.022 0.000 2.839 8 M HA -0.564 3.887 4.480 -0.048 0.000 0.159 8 M C 0.668 176.948 176.300 -0.034 0.000 0.680 8 M CA 3.364 58.664 55.300 0.000 0.000 0.608 8 M CB -1.970 30.679 32.600 0.082 0.000 2.220 8 M HN 0.571 8.667 8.290 -0.322 0.000 0.264 9 H N 1.849 120.884 119.070 -0.058 0.000 2.326 9 H HA -0.159 4.342 4.556 -0.091 0.000 0.301 9 H C 1.381 176.649 175.328 -0.100 0.000 1.081 9 H CA 3.627 59.629 56.048 -0.076 0.000 1.334 9 H CB 0.781 30.514 29.762 -0.048 0.000 1.385 9 H HN -0.199 8.087 8.280 0.160 0.090 0.504 10 N N -0.340 118.364 118.700 0.007 0.000 3.091 10 N HA 0.004 4.698 4.740 -0.076 0.000 0.301 10 N C -0.794 174.615 175.510 -0.169 0.000 1.325 10 N CA 0.437 53.447 53.050 -0.066 0.000 1.143 10 N CB -1.279 37.198 38.487 -0.017 0.000 1.450 10 N HN 0.087 8.505 8.380 0.064 0.000 0.542 11 L N -2.011 119.101 121.223 -0.186 0.000 1.665 11 L HA 0.158 4.400 4.340 -0.162 0.000 0.152 11 L C 0.286 177.070 176.870 -0.143 0.000 1.320 11 L CA 1.345 56.078 54.840 -0.178 0.000 1.147 11 L CB 2.397 44.320 42.059 -0.226 0.000 2.398 11 L HN -0.400 7.618 8.230 -0.206 0.088 0.483 12 G N -1.237 107.457 108.800 -0.177 0.000 4.178 12 G HA2 0.197 4.077 3.960 -0.134 0.000 0.287 12 G HA3 0.197 4.030 3.960 -0.213 0.000 0.287 12 G C -0.735 174.001 174.900 -0.273 0.000 1.293 12 G CA -0.097 44.887 45.100 -0.194 0.000 1.393 12 G HN -0.396 7.779 8.290 -0.192 0.000 0.623 13 K N 0.543 120.789 120.400 -0.257 0.000 2.044 13 K HA -0.181 3.867 4.320 -0.454 0.000 0.204 13 K C 0.749 177.142 176.600 -0.345 0.000 1.049 13 K CA 2.034 58.102 56.287 -0.365 0.000 0.945 13 K CB 0.128 32.410 32.500 -0.363 0.000 0.724 13 K HN -0.422 7.654 8.250 -0.181 0.065 0.440 14 H N -2.809 116.176 119.070 -0.142 0.000 2.436 14 H HA -0.076 4.435 4.556 -0.075 0.000 0.294 14 H C -0.368 174.916 175.328 -0.073 0.000 1.048 14 H CA 0.797 56.795 56.048 -0.083 0.000 1.353 14 H CB 0.764 30.500 29.762 -0.043 0.000 1.414 14 H HN -0.005 8.273 8.280 -0.002 0.000 0.536 15 L N -1.817 119.404 121.223 -0.003 0.000 3.573 15 L HA -0.264 4.008 4.340 -0.113 0.000 0.578 15 L C -0.999 176.066 176.870 0.325 0.000 1.299 15 L CA 0.160 54.973 54.840 -0.045 0.000 0.914 15 L CB -0.880 40.887 42.059 -0.488 0.000 1.563 15 L HN 0.115 8.336 8.230 -0.015 0.000 0.860 16 S N -1.649 114.196 115.700 0.241 0.000 2.586 16 S HA 0.215 4.890 4.470 0.254 -0.052 0.218 16 S C -1.120 173.548 174.600 0.113 0.000 0.761 16 S CA 0.098 58.420 58.200 0.203 0.000 0.999 16 S CB 0.837 64.127 63.200 0.151 0.000 1.634 16 S HN 0.081 8.489 8.310 0.162 0.000 0.482 17 S N 0.219 115.988 115.700 0.115 0.000 2.880 17 S HA 0.322 4.818 4.470 0.044 0.000 0.308 17 S C -1.651 172.990 174.600 0.068 0.000 1.195 17 S CA -0.800 57.437 58.200 0.062 0.000 0.866 17 S CB 1.986 65.207 63.200 0.034 0.000 1.254 17 S HN -0.383 7.937 8.310 0.163 0.088 0.571 18 M N 0.989 120.614 119.600 0.042 0.000 2.249 18 M HA -0.142 4.365 4.480 0.045 0.000 0.340 18 M C 1.408 177.740 176.300 0.053 0.000 1.166 18 M CA 1.930 57.255 55.300 0.042 0.000 1.115 18 M CB 0.190 32.805 32.600 0.025 0.000 1.606 18 M HN 0.003 8.310 8.290 0.028 0.000 0.448 19 E N 0.660 120.898 120.200 0.063 0.000 4.666 19 E HA -0.431 3.961 4.350 0.069 0.000 0.159 19 E C -0.490 176.188 176.600 0.129 0.000 1.083 19 E CA 2.460 58.904 56.400 0.073 0.000 2.496 19 E CB -0.728 28.998 29.700 0.044 0.000 1.689 19 E HN 0.750 9.146 8.360 0.059 0.000 0.531 20 R N -0.607 119.986 120.500 0.154 0.000 3.863 20 R HA 0.215 4.802 4.340 0.410 0.000 0.304 20 R C -0.793 175.762 176.300 0.425 0.000 1.485 20 R CA -1.487 54.807 56.100 0.324 0.000 1.355 20 R CB -0.969 29.427 30.300 0.159 0.000 1.457 20 R HN -0.316 7.908 8.270 0.110 0.112 0.669 21 V N -0.774 119.294 119.914 0.256 0.000 3.177 21 V HA 0.130 4.272 4.120 0.036 0.000 0.219 21 V C -0.421 175.652 176.094 -0.035 0.000 1.344 21 V CA 2.206 64.548 62.300 0.070 0.000 1.324 21 V CB 1.378 33.230 31.823 0.047 0.000 1.165 21 V HN -0.766 7.462 8.190 0.231 0.101 0.510 22 E N 1.238 121.456 120.200 0.030 0.000 2.106 22 E HA -0.231 4.093 4.350 -0.043 0.000 0.192 22 E C 1.741 178.333 176.600 -0.013 0.000 0.984 22 E CA 2.633 59.032 56.400 -0.001 0.000 0.806 22 E CB -0.508 29.217 29.700 0.042 0.000 0.750 22 E HN -0.034 8.374 8.360 0.080 0.000 0.458 23 W N -0.820 120.481 121.300 0.002 0.000 2.302 23 W HA -0.419 4.244 4.660 0.004 0.000 0.320 23 W C 1.096 177.616 176.519 0.002 0.000 1.241 23 W CA 2.498 59.845 57.345 0.002 0.000 1.264 23 W CB -1.077 28.383 29.460 -0.000 0.000 1.154 23 W HN -0.469 7.863 8.180 0.278 0.015 0.483 24 L N -2.457 117.796 121.223 -1.616 0.000 2.127 24 L HA -0.352 2.358 4.340 -2.716 0.000 0.211 24 L C 1.661 178.102 176.870 -0.714 0.000 1.089 24 L CA 2.772 56.593 54.840 -1.698 0.000 0.757 24 L CB -0.745 40.601 42.059 -1.187 0.000 0.899 24 L HN -0.727 6.538 8.230 -1.609 0.000 0.434 25 R N -1.302 118.952 120.500 -0.410 0.000 2.091 25 R HA -0.405 3.808 4.340 -0.211 0.000 0.238 25 R C 2.335 178.541 176.300 -0.157 0.000 1.136 25 R CA 3.455 59.424 56.100 -0.217 0.000 0.959 25 R CB -0.700 29.524 30.300 -0.127 0.000 0.856 25 R HN -0.396 7.522 8.270 -0.381 0.123 0.437 26 K N -1.060 119.270 120.400 -0.116 0.000 2.148 26 K HA -0.214 4.103 4.320 -0.004 0.000 0.204 26 K C 2.231 178.820 176.600 -0.019 0.000 1.050 26 K CA 2.898 59.174 56.287 -0.018 0.000 0.942 26 K CB -0.533 32.005 32.500 0.063 0.000 0.724 26 K HN -0.425 7.749 8.250 -0.128 0.000 0.446 27 K N -1.070 119.261 120.400 -0.115 0.000 2.160 27 K HA -0.274 4.119 4.320 0.122 0.000 0.206 27 K C 1.310 177.881 176.600 -0.049 0.000 1.047 27 K CA 2.864 59.121 56.287 -0.050 0.000 0.930 27 K CB -0.326 31.995 32.500 -0.298 0.000 0.720 27 K HN -0.558 7.424 8.250 -0.284 0.098 0.450 28 L N -3.234 117.927 121.223 -0.104 0.000 2.286 28 L HA 0.058 4.360 4.340 -0.064 0.000 0.203 28 L C 1.545 178.392 176.870 -0.039 0.000 1.068 28 L CA 1.962 56.749 54.840 -0.089 0.000 0.811 28 L CB 1.052 43.020 42.059 -0.150 0.000 0.989 28 L HN -0.835 7.276 8.230 -0.157 0.025 0.467 29 Q N -1.704 118.084 119.800 -0.020 0.000 2.172 29 Q HA -0.251 4.152 4.340 0.106 0.000 0.200 29 Q C 1.545 177.611 176.000 0.109 0.000 0.964 29 Q CA 2.052 57.892 55.803 0.062 0.000 0.855 29 Q CB 0.185 28.947 28.738 0.039 0.000 0.918 29 Q HN -0.415 7.824 8.270 -0.053 0.000 0.444 30 D N 2.094 122.541 120.400 0.080 0.000 2.154 30 D HA -0.321 4.369 4.640 0.084 0.000 0.190 30 D C 0.975 177.352 176.300 0.129 0.000 1.003 30 D CA 3.434 57.490 54.000 0.093 0.000 0.849 30 D CB 0.197 41.047 40.800 0.084 0.000 0.942 30 D HN 0.108 8.399 8.370 0.050 0.109 0.446 31 V N -1.999 117.996 119.914 0.136 0.000 2.412 31 V HA 0.035 4.258 4.120 0.172 0.000 0.270 31 V C -1.718 174.493 176.094 0.195 0.000 1.169 31 V CA -0.042 62.349 62.300 0.153 0.000 1.319 31 V CB -2.087 29.808 31.823 0.119 0.000 1.467 31 V HN -0.136 8.124 8.190 0.117 0.000 0.535 32 H N 4.588 123.697 119.070 0.065 0.000 1.791 32 H HA 0.049 4.617 4.556 0.020 0.000 0.134 32 H C 0.151 175.503 175.328 0.040 0.000 1.063 32 H CA 1.238 57.307 56.048 0.034 0.000 0.847 32 H CB 2.122 31.895 29.762 0.019 0.000 0.609 32 H HN -0.188 8.158 8.280 0.204 0.056 0.298 33 N N 0.138 118.928 118.700 0.150 0.000 2.205 33 N HA -0.274 4.509 4.740 0.071 0.000 0.186 33 N C 0.215 175.794 175.510 0.115 0.000 1.015 33 N CA 2.659 55.773 53.050 0.107 0.000 0.862 33 N CB 0.012 38.580 38.487 0.134 0.000 0.986 33 N HN -0.094 8.418 8.380 0.219 0.000 0.429 34 F N -0.690 119.251 119.950 -0.014 0.000 2.468 34 F HA 0.001 4.516 4.527 -0.020 0.000 0.250 34 F C 0.438 176.218 175.800 -0.034 0.000 0.990 34 F CA 0.500 58.490 58.000 -0.018 0.000 1.043 34 F CB 0.983 39.984 39.000 0.001 0.000 1.184 34 F HN -0.497 7.921 8.300 0.237 0.024 0.690 35 V N -0.415 119.456 119.914 -0.072 0.000 0.690 35 V HA -0.584 3.543 4.120 0.011 0.000 0.092 35 V C 0.698 176.520 176.094 -0.453 0.000 0.778 35 V CA 1.049 63.252 62.300 -0.163 0.000 3.099 35 V CB -1.484 30.287 31.823 -0.087 0.000 0.188 35 V HN 0.045 8.463 8.190 0.381 0.000 0.082 36 A N -0.939 121.702 122.820 -0.299 0.000 2.070 36 A HA -0.300 3.894 4.320 -0.209 0.000 0.231 36 A C 0.058 177.519 177.584 -0.205 0.000 0.501 36 A CA 2.142 54.008 52.037 -0.286 0.000 1.119 36 A CB -1.008 17.738 19.000 -0.422 0.000 1.430 36 A HN 0.275 8.298 8.150 -0.211 0.000 0.706 37 L N 0.000 121.096 121.223 -0.211 0.000 2.949 37 L HA 0.000 4.296 4.340 -0.073 0.000 0.249 37 L CA 0.000 54.791 54.840 -0.082 0.000 0.813 37 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 37 L HN 0.000 7.935 8.230 -0.326 0.099 0.502