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 1zil_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ELLSKQYHLE NEVARLKKLV 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 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.299 176.300 -0.002 0.000 0.893 1 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 1 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 2 M N 2.186 121.785 119.600 -0.002 0.000 2.067 2 M HA -0.074 4.407 4.480 0.001 0.000 0.260 2 M C 1.915 178.214 176.300 -0.002 0.000 1.069 2 M CA 2.434 57.733 55.300 -0.002 0.000 1.117 2 M CB -0.234 32.366 32.600 -0.001 0.000 1.334 2 M HN 0.039 nan 8.290 nan 0.000 0.407 3 K N -0.025 120.375 120.400 -0.001 0.000 2.360 3 K HA -0.156 4.165 4.320 0.001 0.000 0.201 3 K C 1.595 178.194 176.600 -0.002 0.000 1.046 3 K CA 1.680 57.967 56.287 -0.001 0.000 0.945 3 K CB -0.178 32.322 32.500 -0.000 0.000 0.750 3 K HN 0.672 nan 8.250 nan 0.000 0.464 4 Q N -0.354 119.444 119.800 -0.002 0.000 2.123 4 Q HA 0.039 4.379 4.340 0.001 0.000 0.196 4 Q C 2.038 178.035 176.000 -0.005 0.000 0.958 4 Q CA 1.012 56.813 55.803 -0.004 0.000 0.841 4 Q CB -0.079 28.657 28.738 -0.004 0.000 0.915 4 Q HN 0.237 nan 8.270 nan 0.000 0.455 5 L N 0.826 122.047 121.223 -0.005 0.000 2.093 5 L HA -0.160 4.181 4.340 0.001 0.000 0.208 5 L C 2.154 179.020 176.870 -0.006 0.000 1.085 5 L CA 1.119 55.956 54.840 -0.006 0.000 0.755 5 L CB -0.127 41.929 42.059 -0.005 0.000 0.904 5 L HN 0.258 nan 8.230 nan 0.000 0.435 6 E N -0.063 120.135 120.200 -0.004 0.000 2.051 6 E HA -0.230 4.121 4.350 0.001 0.000 0.192 6 E C 1.709 178.307 176.600 -0.003 0.000 0.991 6 E CA 1.393 57.792 56.400 -0.003 0.000 0.799 6 E CB 0.043 29.743 29.700 -0.000 0.000 0.748 6 E HN 0.398 nan 8.360 nan 0.000 0.449 7 D N 0.148 120.546 120.400 -0.003 0.000 2.218 7 D HA -0.135 4.505 4.640 0.001 0.000 0.204 7 D C 1.781 178.077 176.300 -0.007 0.000 0.976 7 D CA 0.903 54.901 54.000 -0.003 0.000 0.853 7 D CB -0.006 40.793 40.800 -0.002 0.000 0.939 7 D HN -0.048 nan 8.370 nan 0.000 0.481 8 K N 0.597 120.992 120.400 -0.009 0.000 2.062 8 K HA -0.051 4.270 4.320 0.001 0.000 0.205 8 K C 1.896 178.485 176.600 -0.019 0.000 1.051 8 K CA 0.584 56.863 56.287 -0.014 0.000 0.941 8 K CB -0.226 32.266 32.500 -0.013 0.000 0.719 8 K HN -0.080 nan 8.250 nan 0.000 0.440 9 V N 1.318 121.222 119.914 -0.017 0.000 2.295 9 V HA -0.246 3.875 4.120 0.001 0.000 0.246 9 V C 1.905 177.983 176.094 -0.027 0.000 1.049 9 V CA 2.206 64.492 62.300 -0.023 0.000 1.024 9 V CB -0.581 31.232 31.823 -0.018 0.000 0.648 9 V HN 0.380 nan 8.190 nan 0.000 0.447 10 E N 0.133 120.325 120.200 -0.014 0.000 2.110 10 E HA -0.246 4.105 4.350 0.001 0.000 0.193 10 E C 2.312 178.906 176.600 -0.011 0.000 0.988 10 E CA 1.302 57.698 56.400 -0.007 0.000 0.804 10 E CB -0.218 29.485 29.700 0.006 0.000 0.745 10 E HN 0.698 nan 8.360 nan 0.000 0.458 11 E N 1.179 121.370 120.200 -0.014 0.000 2.106 11 E HA -0.181 4.170 4.350 0.001 0.000 0.192 11 E C 2.023 178.604 176.600 -0.032 0.000 0.984 11 E CA 0.691 57.082 56.400 -0.016 0.000 0.806 11 E CB 0.006 29.697 29.700 -0.015 0.000 0.750 11 E HN 0.290 nan 8.360 nan 0.000 0.458 12 L N 0.609 121.806 121.223 -0.044 0.000 2.275 12 L HA -0.145 4.196 4.340 0.001 0.000 0.215 12 L C 2.569 179.372 176.870 -0.111 0.000 1.119 12 L CA 0.184 54.986 54.840 -0.064 0.000 0.790 12 L CB -0.215 41.810 42.059 -0.057 0.000 0.919 12 L HN 0.193 nan 8.230 nan 0.000 0.443 13 L N -0.929 120.216 121.223 -0.130 0.000 2.109 13 L HA -0.123 4.218 4.340 0.001 0.000 0.207 13 L C 2.603 179.292 176.870 -0.302 0.000 1.086 13 L CA 1.505 56.181 54.840 -0.274 0.000 0.760 13 L CB -0.287 41.648 42.059 -0.207 0.000 0.910 13 L HN 0.091 nan 8.230 nan 0.000 0.437 14 S N -0.731 114.926 115.700 -0.071 0.000 2.382 14 S HA -0.177 4.294 4.470 0.001 0.000 0.228 14 S C 1.972 176.598 174.600 0.043 0.000 1.027 14 S CA 1.125 59.356 58.200 0.052 0.000 0.991 14 S CB -0.228 63.007 63.200 0.058 0.000 0.823 14 S HN 0.372 nan 8.310 nan 0.000 0.469 15 K N 1.035 121.422 120.400 -0.022 0.000 2.025 15 K HA -0.100 4.221 4.320 0.001 0.000 0.207 15 K C 2.493 179.098 176.600 0.009 0.000 1.049 15 K CA 0.986 57.261 56.287 -0.019 0.000 0.933 15 K CB -0.301 32.168 32.500 -0.051 0.000 0.714 15 K HN 0.391 nan 8.250 nan 0.000 0.438 16 Q N 0.007 119.758 119.800 -0.081 0.000 2.077 16 Q HA -0.229 4.111 4.340 0.001 0.000 0.206 16 Q C 1.942 177.928 176.000 -0.024 0.000 0.989 16 Q CA 1.782 57.520 55.803 -0.109 0.000 0.853 16 Q CB -0.138 28.451 28.738 -0.248 0.000 0.907 16 Q HN 0.283 nan 8.270 nan 0.000 0.418 17 Y N -0.105 120.229 120.300 0.057 0.000 2.128 17 Y HA -0.275 4.276 4.550 0.001 0.000 0.284 17 Y C 2.518 178.460 175.900 0.070 0.000 1.154 17 Y CA 1.575 59.705 58.100 0.051 0.000 1.149 17 Y CB -1.262 37.220 38.460 0.038 0.000 0.976 17 Y HN 0.424 nan 8.280 nan 0.000 0.505 18 H N 0.511 119.671 119.070 0.150 0.000 2.319 18 H HA -0.184 4.372 4.556 0.000 0.000 0.297 18 H C 2.152 177.517 175.328 0.063 0.000 1.097 18 H CA 2.040 58.140 56.048 0.086 0.000 1.285 18 H CB -0.488 29.306 29.762 0.054 0.000 1.368 18 H HN 0.346 nan 8.280 nan 0.000 0.495 19 L N 0.415 121.817 121.223 0.299 0.000 2.012 19 L HA -0.190 4.151 4.340 0.001 0.000 0.210 19 L C 2.726 179.646 176.870 0.083 0.000 1.073 19 L CA 1.832 56.789 54.840 0.196 0.000 0.748 19 L CB -0.350 41.786 42.059 0.129 0.000 0.891 19 L HN 0.357 nan 8.230 nan 0.000 0.431 20 E N -0.468 119.786 120.200 0.090 0.000 2.152 20 E HA -0.160 4.190 4.350 0.001 0.000 0.192 20 E C 1.894 178.511 176.600 0.028 0.000 0.983 20 E CA 0.730 57.171 56.400 0.069 0.000 0.818 20 E CB 0.005 29.772 29.700 0.111 0.000 0.758 20 E HN 0.454 nan 8.360 nan 0.000 0.467 21 N N 1.147 119.849 118.700 0.002 0.000 2.084 21 N HA -0.208 4.532 4.740 0.001 0.000 0.190 21 N C 1.723 177.188 175.510 -0.075 0.000 1.030 21 N CA 1.138 54.157 53.050 -0.051 0.000 0.849 21 N CB -0.329 38.103 38.487 -0.093 0.000 1.012 21 N HN 0.234 nan 8.380 nan 0.000 0.423 22 E N 0.736 120.866 120.200 -0.116 0.000 2.049 22 E HA -0.135 4.216 4.350 0.001 0.000 0.198 22 E C 1.732 178.314 176.600 -0.028 0.000 1.007 22 E CA 1.259 57.607 56.400 -0.087 0.000 0.809 22 E CB -0.001 29.659 29.700 -0.066 0.000 0.749 22 E HN 0.019 nan 8.360 nan 0.000 0.450 23 V N 0.883 120.793 119.914 -0.007 0.000 2.568 23 V HA -0.286 3.835 4.120 0.001 0.000 0.253 23 V C 2.236 178.329 176.094 -0.001 0.000 1.072 23 V CA 1.725 64.028 62.300 0.005 0.000 1.084 23 V CB -0.726 31.107 31.823 0.016 0.000 0.676 23 V HN 0.478 nan 8.190 nan 0.000 0.469 24 A N -0.108 122.708 122.820 -0.008 0.000 1.855 24 A HA -0.152 4.169 4.320 0.001 0.000 0.213 24 A C 2.431 180.007 177.584 -0.013 0.000 1.195 24 A CA 1.481 53.513 52.037 -0.009 0.000 0.610 24 A CB -0.537 18.456 19.000 -0.012 0.000 0.837 24 A HN 0.402 nan 8.150 nan 0.000 0.444 25 R N -0.037 120.450 120.500 -0.022 0.000 2.094 25 R HA -0.145 4.196 4.340 0.001 0.000 0.239 25 R C 2.000 178.292 176.300 -0.013 0.000 1.137 25 R CA 1.960 58.047 56.100 -0.022 0.000 0.943 25 R CB -0.605 29.675 30.300 -0.032 0.000 0.850 25 R HN 0.530 nan 8.270 nan 0.000 0.433 26 L N 0.729 121.946 121.223 -0.010 0.000 2.127 26 L HA -0.188 4.152 4.340 0.001 0.000 0.211 26 L C 2.657 179.525 176.870 -0.002 0.000 1.089 26 L CA 1.416 56.253 54.840 -0.003 0.000 0.757 26 L CB -0.336 41.724 42.059 0.001 0.000 0.899 26 L HN 0.216 nan 8.230 nan 0.000 0.434 27 K N 0.336 120.734 120.400 -0.003 0.000 1.984 27 K HA -0.184 4.137 4.320 0.001 0.000 0.209 27 K C 2.155 178.754 176.600 -0.002 0.000 1.046 27 K CA 1.320 57.607 56.287 -0.001 0.000 0.934 27 K CB -0.147 32.352 32.500 -0.000 0.000 0.717 27 K HN 0.158 nan 8.250 nan 0.000 0.438 28 K N 0.824 121.221 120.400 -0.004 0.000 2.077 28 K HA -0.204 4.116 4.320 0.001 0.000 0.213 28 K C 1.965 178.563 176.600 -0.003 0.000 1.051 28 K CA 1.256 57.540 56.287 -0.004 0.000 0.929 28 K CB -0.297 32.199 32.500 -0.007 0.000 0.715 28 K HN -0.017 nan 8.250 nan 0.000 0.451 29 L N 0.629 121.850 121.223 -0.004 0.000 2.302 29 L HA -0.184 4.157 4.340 0.001 0.000 0.218 29 L C 0.786 177.655 176.870 -0.001 0.000 1.100 29 L CA 1.474 56.313 54.840 -0.002 0.000 0.774 29 L CB -0.586 41.471 42.059 -0.002 0.000 0.896 29 L HN -0.060 nan 8.230 nan 0.000 0.439 30 V N 0.000 119.914 119.914 -0.001 0.000 2.409 30 V HA 0.000 4.121 4.120 0.001 0.000 0.244 30 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 30 V CB 0.000 31.823 31.823 0.001 0.000 1.184 30 V HN 0.000 nan 8.190 nan 0.000 0.556