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 1ovu_1_C DATA FIRST_RESID 1 DATA SEQUENCE DYLRELLKLE LQAIKQYREA LEYVKLPVLA KILEDEEKHI EWLETILG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.347 176.300 0.078 0.000 2.045 1 D CA 0.000 54.051 54.000 0.085 0.000 0.868 1 D CB 0.000 40.856 40.800 0.094 0.000 0.688 2 Y N 1.981 122.288 120.300 0.011 0.000 2.274 2 Y HA 0.098 4.648 4.550 0.000 0.000 0.290 2 Y C 2.027 177.937 175.900 0.016 0.000 1.145 2 Y CA 1.054 59.161 58.100 0.012 0.000 1.203 2 Y CB -0.786 37.680 38.460 0.010 0.000 0.984 2 Y HN -0.048 nan 8.280 nan 0.000 0.533 3 L N 0.299 120.849 121.223 -1.120 0.000 2.275 3 L HA -0.081 4.259 4.340 0.000 0.000 0.215 3 L C 2.635 179.357 176.870 -0.246 0.000 1.119 3 L CA 1.211 55.674 54.840 -0.629 0.000 0.790 3 L CB -0.457 41.253 42.059 -0.582 0.000 0.919 3 L HN 0.191 nan 8.230 nan 0.000 0.443 4 R N -0.358 120.039 120.500 -0.173 0.000 2.100 4 R HA -0.099 4.241 4.340 0.000 0.000 0.220 4 R C 2.233 178.509 176.300 -0.041 0.000 1.091 4 R CA 0.791 56.844 56.100 -0.078 0.000 0.986 4 R CB -0.061 30.209 30.300 -0.051 0.000 0.888 4 R HN 0.346 nan 8.270 nan 0.000 0.444 5 E N 1.246 121.430 120.200 -0.026 0.000 2.038 5 E HA -0.221 4.129 4.350 0.000 0.000 0.195 5 E C 1.918 178.521 176.600 0.004 0.000 1.000 5 E CA 1.175 57.579 56.400 0.007 0.000 0.803 5 E CB -0.059 29.663 29.700 0.037 0.000 0.750 5 E HN 0.213 nan 8.360 nan 0.000 0.448 6 L N 0.478 121.697 121.223 -0.007 0.000 2.021 6 L HA -0.254 4.086 4.340 0.000 0.000 0.215 6 L C 2.739 179.612 176.870 0.004 0.000 1.074 6 L CA 0.988 55.830 54.840 0.003 0.000 0.760 6 L CB -0.493 41.561 42.059 -0.008 0.000 0.889 6 L HN 0.306 nan 8.230 nan 0.000 0.433 7 L N 0.060 121.275 121.223 -0.013 0.000 2.141 7 L HA -0.213 4.127 4.340 0.000 0.000 0.209 7 L C 2.504 179.380 176.870 0.010 0.000 1.094 7 L CA 1.749 56.589 54.840 0.000 0.000 0.763 7 L CB -0.712 41.341 42.059 -0.011 0.000 0.908 7 L HN 0.203 nan 8.230 nan 0.000 0.437 8 K N -0.712 119.692 120.400 0.007 0.000 2.057 8 K HA -0.136 4.184 4.320 0.000 0.000 0.206 8 K C 1.998 178.611 176.600 0.021 0.000 1.050 8 K CA 1.413 57.707 56.287 0.011 0.000 0.935 8 K CB -0.173 32.332 32.500 0.009 0.000 0.715 8 K HN 0.399 nan 8.250 nan 0.000 0.439 9 L N 0.859 122.097 121.223 0.026 0.000 2.191 9 L HA -0.116 4.224 4.340 0.000 0.000 0.212 9 L C 2.209 179.109 176.870 0.050 0.000 1.103 9 L CA 1.030 55.891 54.840 0.036 0.000 0.769 9 L CB -0.385 41.698 42.059 0.040 0.000 0.908 9 L HN 0.283 nan 8.230 nan 0.000 0.438 10 E N -0.007 120.223 120.200 0.049 0.000 2.299 10 E HA -0.042 4.308 4.350 0.000 0.000 0.193 10 E C 2.347 178.980 176.600 0.055 0.000 0.998 10 E CA 0.489 56.930 56.400 0.068 0.000 0.851 10 E CB 0.266 30.012 29.700 0.076 0.000 0.795 10 E HN 0.509 nan 8.360 nan 0.000 0.492 11 L N 1.045 122.290 121.223 0.036 0.000 2.023 11 L HA -0.192 4.148 4.340 0.000 0.000 0.205 11 L C 2.947 179.837 176.870 0.033 0.000 1.073 11 L CA 1.349 56.205 54.840 0.026 0.000 0.745 11 L CB -0.562 41.506 42.059 0.015 0.000 0.900 11 L HN 0.153 nan 8.230 nan 0.000 0.435 12 Q N 0.518 120.336 119.800 0.031 0.000 2.112 12 Q HA -0.266 4.074 4.340 0.000 0.000 0.206 12 Q C 2.060 178.086 176.000 0.043 0.000 0.987 12 Q CA 2.221 58.041 55.803 0.029 0.000 0.858 12 Q CB -0.230 28.521 28.738 0.021 0.000 0.905 12 Q HN 0.453 nan 8.270 nan 0.000 0.420 13 A N 1.332 124.192 122.820 0.068 0.000 1.873 13 A HA -0.102 4.218 4.320 0.000 0.000 0.215 13 A C 2.155 179.840 177.584 0.168 0.000 1.186 13 A CA 1.212 53.313 52.037 0.108 0.000 0.616 13 A CB -0.682 18.414 19.000 0.160 0.000 0.823 13 A HN 0.546 nan 8.150 nan 0.000 0.442 14 I N -0.173 120.482 120.570 0.142 0.000 2.454 14 I HA -0.245 3.925 4.170 0.000 0.000 0.254 14 I C 2.509 178.696 176.117 0.116 0.000 1.156 14 I CA 1.892 63.278 61.300 0.142 0.000 1.433 14 I CB -0.223 37.804 38.000 0.046 0.000 1.082 14 I HN 0.526 nan 8.210 nan 0.000 0.432 15 K N 0.939 121.380 120.400 0.069 0.000 2.057 15 K HA -0.212 4.108 4.320 0.000 0.000 0.206 15 K C 1.865 178.489 176.600 0.040 0.000 1.050 15 K CA 1.417 57.729 56.287 0.043 0.000 0.935 15 K CB -0.054 32.459 32.500 0.023 0.000 0.715 15 K HN 0.437 nan 8.250 nan 0.000 0.439 16 Q N -0.865 118.948 119.800 0.023 0.000 2.245 16 Q HA -0.124 4.216 4.340 0.000 0.000 0.201 16 Q C 1.774 177.756 176.000 -0.029 0.000 0.955 16 Q CA 1.052 56.844 55.803 -0.018 0.000 0.870 16 Q CB -0.170 28.526 28.738 -0.069 0.000 0.945 16 Q HN 0.400 nan 8.270 nan 0.000 0.461 17 Y N 1.275 121.582 120.300 0.012 0.000 2.181 17 Y HA -0.188 4.362 4.550 0.000 0.000 0.288 17 Y C 2.483 178.384 175.900 0.002 0.000 1.146 17 Y CA 1.205 59.308 58.100 0.006 0.000 1.164 17 Y CB 0.141 38.594 38.460 -0.013 0.000 0.982 17 Y HN -0.013 nan 8.280 nan 0.000 0.515 18 R N 0.133 120.719 120.500 0.143 0.000 2.120 18 R HA -0.198 4.142 4.340 0.000 0.000 0.234 18 R C 2.236 178.553 176.300 0.028 0.000 1.123 18 R CA 1.718 57.856 56.100 0.064 0.000 0.975 18 R CB -0.211 30.109 30.300 0.032 0.000 0.866 18 R HN 0.541 nan 8.270 nan 0.000 0.446 19 E N -0.074 120.142 120.200 0.028 0.000 2.230 19 E HA -0.072 4.278 4.350 0.000 0.000 0.192 19 E C 1.620 178.248 176.600 0.046 0.000 0.987 19 E CA 0.947 57.342 56.400 -0.008 0.000 0.841 19 E CB 0.045 29.753 29.700 0.012 0.000 0.783 19 E HN 0.300 nan 8.360 nan 0.000 0.481 20 A N 1.201 124.085 122.820 0.107 0.000 2.021 20 A HA 0.094 4.414 4.320 0.000 0.000 0.216 20 A C 2.062 179.734 177.584 0.146 0.000 1.163 20 A CA 0.295 52.440 52.037 0.181 0.000 0.676 20 A CB -0.272 18.763 19.000 0.059 0.000 0.818 20 A HN 0.344 nan 8.150 nan 0.000 0.453 21 L N -0.555 120.725 121.223 0.095 0.000 2.591 21 L HA 0.032 4.372 4.340 0.000 0.000 0.228 21 L C 1.965 178.848 176.870 0.021 0.000 1.133 21 L CA 0.291 55.174 54.840 0.072 0.000 0.880 21 L CB -0.083 42.019 42.059 0.073 0.000 1.033 21 L HN 0.491 nan 8.230 nan 0.000 0.450 22 E N -0.765 119.416 120.200 -0.031 0.000 2.076 22 E HA -0.197 4.154 4.350 0.000 0.000 0.190 22 E C 1.673 178.208 176.600 -0.108 0.000 0.979 22 E CA 1.132 57.460 56.400 -0.119 0.000 0.807 22 E CB -0.036 29.517 29.700 -0.244 0.000 0.761 22 E HN 0.519 nan 8.360 nan 0.000 0.454 23 Y N 0.159 120.459 120.300 0.000 0.000 2.421 23 Y HA -0.034 4.516 4.550 0.000 0.000 0.292 23 Y C 0.892 176.792 175.900 0.000 0.000 1.136 23 Y CA 0.189 58.287 58.100 -0.003 0.000 1.255 23 Y CB 0.853 39.308 38.460 -0.008 0.000 0.991 23 Y HN -0.111 nan 8.280 nan 0.000 0.552 24 V N 0.199 120.206 119.914 0.155 0.000 2.697 24 V HA 0.280 4.400 4.120 0.000 0.000 0.296 24 V C -1.366 174.767 176.094 0.066 0.000 1.140 24 V CA -1.291 61.071 62.300 0.102 0.000 0.921 24 V CB 1.275 33.157 31.823 0.098 0.000 1.036 24 V HN -0.035 nan 8.190 nan 0.000 0.438 25 K N 6.292 126.720 120.400 0.046 0.000 2.412 25 K HA 0.581 4.901 4.320 0.000 0.000 0.284 25 K C -0.556 176.065 176.600 0.034 0.000 1.046 25 K CA 0.220 56.527 56.287 0.034 0.000 0.999 25 K CB 0.668 33.181 32.500 0.022 0.000 0.941 25 K HN 0.682 nan 8.250 nan 0.000 0.474 26 L N 5.623 126.867 121.223 0.036 0.000 2.491 26 L HA 0.124 4.464 4.340 0.000 0.000 0.260 26 L C -2.085 174.805 176.870 0.033 0.000 1.200 26 L CA -1.432 53.429 54.840 0.036 0.000 0.882 26 L CB 1.711 43.799 42.059 0.048 0.000 1.058 26 L HN 0.407 nan 8.230 nan 0.000 0.487 27 P HA -0.261 nan 4.420 nan 0.000 0.219 27 P C 1.608 178.912 177.300 0.007 0.000 1.153 27 P CA 1.265 64.371 63.100 0.010 0.000 0.865 27 P CB 0.415 32.118 31.700 0.005 0.000 0.788 28 V N -1.054 118.869 119.914 0.015 0.000 2.515 28 V HA -0.185 3.935 4.120 0.000 0.000 0.250 28 V C 2.093 178.192 176.094 0.010 0.000 1.058 28 V CA 1.349 63.654 62.300 0.008 0.000 1.064 28 V CB -1.093 30.741 31.823 0.017 0.000 0.675 28 V HN 0.010 nan 8.190 nan 0.000 0.461 29 L N 0.384 121.635 121.223 0.046 0.000 2.013 29 L HA -0.216 4.124 4.340 0.000 0.000 0.212 29 L C 2.848 179.717 176.870 -0.002 0.000 1.073 29 L CA 2.327 57.220 54.840 0.088 0.000 0.753 29 L CB -1.195 40.947 42.059 0.138 0.000 0.890 29 L HN 0.503 nan 8.230 nan 0.000 0.432 30 A N -0.311 122.503 122.820 -0.010 0.000 1.972 30 A HA -0.202 4.118 4.320 0.000 0.000 0.219 30 A C 2.245 179.772 177.584 -0.095 0.000 1.169 30 A CA 1.448 53.457 52.037 -0.047 0.000 0.635 30 A CB -0.314 18.670 19.000 -0.027 0.000 0.810 30 A HN 0.367 nan 8.150 nan 0.000 0.446 31 K N -0.457 119.891 120.400 -0.086 0.000 2.148 31 K HA -0.012 4.308 4.320 0.000 0.000 0.204 31 K C 1.695 178.190 176.600 -0.176 0.000 1.050 31 K CA 1.263 57.487 56.287 -0.104 0.000 0.942 31 K CB -0.308 32.153 32.500 -0.064 0.000 0.724 31 K HN 0.574 nan 8.250 nan 0.000 0.446 32 I N 1.083 121.509 120.570 -0.239 0.000 2.353 32 I HA -0.237 3.934 4.170 0.000 0.000 0.248 32 I C 2.347 178.147 176.117 -0.529 0.000 1.119 32 I CA 0.851 61.901 61.300 -0.416 0.000 1.417 32 I CB -0.164 37.433 38.000 -0.670 0.000 1.078 32 I HN 0.111 nan 8.210 nan 0.000 0.421 33 L N 0.660 121.611 121.223 -0.454 0.000 2.093 33 L HA -0.234 4.107 4.340 0.000 0.000 0.208 33 L C 2.566 179.269 176.870 -0.278 0.000 1.085 33 L CA 1.463 56.091 54.840 -0.352 0.000 0.755 33 L CB -0.234 41.713 42.059 -0.187 0.000 0.904 33 L HN 0.296 nan 8.230 nan 0.000 0.435 34 E N 0.125 120.184 120.200 -0.234 0.000 2.033 34 E HA -0.302 4.048 4.350 0.000 0.000 0.199 34 E C 1.718 178.138 176.600 -0.301 0.000 1.011 34 E CA 2.049 58.321 56.400 -0.213 0.000 0.815 34 E CB 0.053 29.662 29.700 -0.153 0.000 0.755 34 E HN 0.364 nan 8.360 nan 0.000 0.451 35 D N 0.071 120.265 120.400 -0.344 0.000 2.133 35 D HA -0.173 4.467 4.640 0.000 0.000 0.195 35 D C 1.766 177.538 176.300 -0.880 0.000 0.997 35 D CA 1.123 54.827 54.000 -0.494 0.000 0.840 35 D CB -0.111 40.434 40.800 -0.425 0.000 0.947 35 D HN 0.289 nan 8.370 nan 0.000 0.452 36 E N 0.213 119.998 120.200 -0.691 0.000 2.285 36 E HA -0.084 4.266 4.350 0.000 0.000 0.194 36 E C 1.884 178.241 176.600 -0.405 0.000 0.997 36 E CA 0.243 56.268 56.400 -0.624 0.000 0.845 36 E CB -0.046 29.445 29.700 -0.348 0.000 0.782 36 E HN 0.450 nan 8.360 nan 0.000 0.491 37 E N 0.893 120.880 120.200 -0.355 0.000 2.072 37 E HA -0.148 4.202 4.350 0.000 0.000 0.191 37 E C 1.813 178.208 176.600 -0.342 0.000 0.985 37 E CA 0.863 57.106 56.400 -0.263 0.000 0.801 37 E CB 0.235 29.813 29.700 -0.203 0.000 0.750 37 E HN -0.079 nan 8.360 nan 0.000 0.452 38 K N 0.215 120.323 120.400 -0.486 0.000 1.971 38 K HA -0.201 4.120 4.320 0.000 0.000 0.221 38 K C 1.910 177.970 176.600 -0.899 0.000 1.050 38 K CA 1.863 57.690 56.287 -0.767 0.000 0.967 38 K CB -1.244 30.703 32.500 -0.921 0.000 0.733 38 K HN 0.449 nan 8.250 nan 0.000 0.445 39 H N -0.082 118.493 119.070 -0.824 0.000 2.346 39 H HA -0.218 4.338 4.556 0.000 0.000 0.285 39 H C 2.209 177.375 175.328 -0.270 0.000 1.123 39 H CA 1.635 57.420 56.048 -0.440 0.000 1.182 39 H CB -0.342 29.306 29.762 -0.190 0.000 1.351 39 H HN 0.130 nan 8.280 nan 0.000 0.475 40 I N 0.431 120.935 120.570 -0.110 0.000 2.394 40 I HA -0.187 3.983 4.170 0.000 0.000 0.251 40 I C 2.588 178.668 176.117 -0.063 0.000 1.136 40 I CA 0.998 62.263 61.300 -0.058 0.000 1.425 40 I CB -0.180 37.785 38.000 -0.057 0.000 1.079 40 I HN 0.294 nan 8.210 nan 0.000 0.425 41 E N 0.567 120.676 120.200 -0.150 0.000 2.013 41 E HA -0.263 4.087 4.350 0.000 0.000 0.202 41 E C 2.061 178.725 176.600 0.108 0.000 1.018 41 E CA 1.999 58.357 56.400 -0.070 0.000 0.834 41 E CB -0.169 29.454 29.700 -0.128 0.000 0.770 41 E HN 0.361 nan 8.360 nan 0.000 0.459 42 W N 0.675 121.991 121.300 0.027 0.000 2.290 42 W HA -0.250 4.410 4.660 0.000 0.000 0.318 42 W C 2.205 178.725 176.519 0.001 0.000 1.248 42 W CA 0.927 58.282 57.345 0.016 0.000 1.263 42 W CB -1.214 28.259 29.460 0.022 0.000 1.147 42 W HN 0.277 nan 8.180 nan 0.000 0.494 43 L N -0.859 120.499 121.223 0.226 0.000 2.131 43 L HA -0.097 4.243 4.340 0.000 0.000 0.206 43 L C 2.329 179.240 176.870 0.067 0.000 1.087 43 L CA 1.139 56.048 54.840 0.115 0.000 0.767 43 L CB -0.903 41.194 42.059 0.064 0.000 0.917 43 L HN -0.016 nan 8.230 nan 0.000 0.441 44 E N -0.090 120.149 120.200 0.064 0.000 2.051 44 E HA -0.189 4.162 4.350 0.000 0.000 0.192 44 E C 1.980 178.611 176.600 0.052 0.000 0.991 44 E CA 1.848 58.270 56.400 0.038 0.000 0.799 44 E CB -0.057 29.660 29.700 0.028 0.000 0.748 44 E HN 0.391 nan 8.360 nan 0.000 0.449 45 T N 1.504 116.112 114.554 0.091 0.000 2.469 45 T HA -0.251 4.099 4.350 0.000 0.000 0.254 45 T C 1.935 176.669 174.700 0.056 0.000 1.214 45 T CA 1.931 64.086 62.100 0.092 0.000 1.202 45 T CB -0.539 68.425 68.868 0.159 0.000 0.864 45 T HN 0.136 nan 8.240 nan 0.000 0.408 46 I N 0.622 121.227 120.570 0.057 0.000 2.236 46 I HA -0.144 4.026 4.170 0.000 0.000 0.249 46 I C 1.861 177.982 176.117 0.007 0.000 1.102 46 I CA 0.797 62.112 61.300 0.025 0.000 1.365 46 I CB -0.585 37.428 38.000 0.022 0.000 1.051 46 I HN 0.194 nan 8.210 nan 0.000 0.420 47 L N 0.199 121.424 121.223 0.003 0.000 2.469 47 L HA 0.100 4.440 4.340 0.000 0.000 0.172 47 L C 1.490 178.361 176.870 0.002 0.000 1.042 47 L CA 0.390 55.222 54.840 -0.012 0.000 0.992 47 L CB -0.658 41.390 42.059 -0.019 0.000 1.556 47 L HN 0.269 nan 8.230 nan 0.000 0.497 48 G N 0.000 108.800 108.800 0.000 0.000 5.446 48 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 48 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 48 G CA 0.000 45.103 45.100 0.006 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925