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 1zv8_1_A DATA FIRST_RESID 1 DATA SEQUENCE NQKQIANQFN KAISQIQESL TTTSTALGKL QDVVNQNAQA LNTLVKQLS 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.511 175.510 0.002 0.000 1.280 1 N CA 0.000 53.051 53.050 0.002 0.000 0.885 1 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 2 Q N 1.473 121.272 119.800 -0.002 0.000 2.245 2 Q HA 0.146 4.486 4.340 -0.000 0.000 0.201 2 Q C 1.385 177.387 176.000 0.003 0.000 0.955 2 Q CA 1.119 56.919 55.803 -0.005 0.000 0.870 2 Q CB 0.256 28.987 28.738 -0.012 0.000 0.945 2 Q HN 0.236 nan 8.270 nan 0.000 0.461 3 K N 0.162 120.567 120.400 0.008 0.000 2.097 3 K HA -0.149 4.170 4.320 -0.000 0.000 0.205 3 K C 2.074 178.688 176.600 0.023 0.000 1.050 3 K CA 1.275 57.571 56.287 0.015 0.000 0.938 3 K CB 0.082 32.590 32.500 0.013 0.000 0.718 3 K HN 0.278 nan 8.250 nan 0.000 0.442 4 Q N 0.590 120.402 119.800 0.020 0.000 2.123 4 Q HA -0.102 4.238 4.340 -0.000 0.000 0.199 4 Q C 2.149 178.170 176.000 0.035 0.000 0.966 4 Q CA 1.207 57.025 55.803 0.024 0.000 0.845 4 Q CB -0.362 28.387 28.738 0.018 0.000 0.907 4 Q HN 0.297 nan 8.270 nan 0.000 0.439 5 I N 1.998 122.586 120.570 0.029 0.000 2.142 5 I HA -0.256 3.914 4.170 -0.000 0.000 0.240 5 I C 2.602 178.765 176.117 0.077 0.000 1.078 5 I CA 1.375 62.699 61.300 0.040 0.000 1.343 5 I CB -0.428 37.578 38.000 0.010 0.000 1.046 5 I HN 0.202 nan 8.210 nan 0.000 0.405 6 A N 0.507 123.363 122.820 0.059 0.000 1.933 6 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 6 A C 2.173 179.851 177.584 0.157 0.000 1.175 6 A CA 1.996 54.093 52.037 0.101 0.000 0.628 6 A CB -0.798 18.233 19.000 0.052 0.000 0.814 6 A HN 0.523 nan 8.150 nan 0.000 0.444 7 N N -0.580 118.177 118.700 0.095 0.000 2.244 7 N HA -0.145 4.595 4.740 -0.000 0.000 0.183 7 N C 1.653 177.206 175.510 0.072 0.000 1.016 7 N CA 1.332 54.426 53.050 0.073 0.000 0.866 7 N CB -0.212 38.302 38.487 0.044 0.000 0.980 7 N HN 0.450 nan 8.380 nan 0.000 0.430 8 Q N -0.489 119.362 119.800 0.086 0.000 2.187 8 Q HA -0.046 4.293 4.340 -0.000 0.000 0.199 8 Q C 1.767 177.817 176.000 0.084 0.000 0.957 8 Q CA 0.415 56.259 55.803 0.068 0.000 0.857 8 Q CB -0.450 28.327 28.738 0.066 0.000 0.929 8 Q HN 0.432 nan 8.270 nan 0.000 0.453 9 F N 2.701 122.651 119.950 -0.000 0.000 2.075 9 F HA -0.198 4.329 4.527 -0.000 0.000 0.297 9 F C 1.696 177.496 175.800 -0.000 0.000 1.113 9 F CA 1.381 59.381 58.000 -0.000 0.000 1.218 9 F CB -0.217 38.783 39.000 -0.000 0.000 0.984 9 F HN 0.062 nan 8.300 nan 0.000 0.472 10 N N 0.940 119.643 118.700 0.005 0.000 2.084 10 N HA -0.179 4.561 4.740 -0.000 0.000 0.190 10 N C 1.874 177.303 175.510 -0.135 0.000 1.030 10 N CA 1.335 54.324 53.050 -0.102 0.000 0.849 10 N CB -0.538 37.971 38.487 0.037 0.000 1.012 10 N HN 0.357 nan 8.380 nan 0.000 0.423 11 K N 0.866 121.224 120.400 -0.070 0.000 2.001 11 K HA -0.109 4.211 4.320 -0.000 0.000 0.214 11 K C 2.023 178.561 176.600 -0.103 0.000 1.050 11 K CA 1.520 57.768 56.287 -0.066 0.000 0.934 11 K CB -0.330 32.152 32.500 -0.030 0.000 0.718 11 K HN 0.158 nan 8.250 nan 0.000 0.443 12 A N 1.643 124.390 122.820 -0.121 0.000 1.917 12 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 12 A C 2.019 179.482 177.584 -0.203 0.000 1.182 12 A CA 1.555 53.510 52.037 -0.138 0.000 0.633 12 A CB -0.569 18.363 19.000 -0.114 0.000 0.819 12 A HN 0.229 nan 8.150 nan 0.000 0.448 13 I N 0.063 120.428 120.570 -0.342 0.000 2.361 13 I HA -0.168 4.002 4.170 -0.000 0.000 0.251 13 I C 2.735 178.744 176.117 -0.180 0.000 1.133 13 I CA 1.953 63.055 61.300 -0.330 0.000 1.413 13 I CB -1.331 36.370 38.000 -0.497 0.000 1.073 13 I HN 0.481 nan 8.210 nan 0.000 0.424 14 S N 0.101 115.714 115.700 -0.146 0.000 2.406 14 S HA -0.155 4.315 4.470 -0.000 0.000 0.228 14 S C 1.859 176.418 174.600 -0.069 0.000 1.020 14 S CA 0.917 59.064 58.200 -0.088 0.000 0.965 14 S CB 0.050 63.208 63.200 -0.069 0.000 0.798 14 S HN 0.415 nan 8.310 nan 0.000 0.488 15 Q N 0.553 120.310 119.800 -0.073 0.000 2.137 15 Q HA 0.108 4.448 4.340 -0.000 0.000 0.198 15 Q C 2.263 178.231 176.000 -0.053 0.000 0.960 15 Q CA 1.017 56.788 55.803 -0.053 0.000 0.847 15 Q CB -0.390 28.319 28.738 -0.047 0.000 0.915 15 Q HN 0.615 nan 8.270 nan 0.000 0.448 16 I N 1.028 121.556 120.570 -0.069 0.000 2.226 16 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 16 I C 2.449 178.537 176.117 -0.048 0.000 1.100 16 I CA 1.230 62.494 61.300 -0.059 0.000 1.374 16 I CB -0.259 37.696 38.000 -0.075 0.000 1.057 16 I HN 0.236 nan 8.210 nan 0.000 0.413 17 Q N 0.326 120.093 119.800 -0.055 0.000 2.112 17 Q HA -0.245 4.095 4.340 -0.000 0.000 0.206 17 Q C 2.203 178.185 176.000 -0.030 0.000 0.987 17 Q CA 1.489 57.267 55.803 -0.040 0.000 0.858 17 Q CB -0.118 28.595 28.738 -0.042 0.000 0.905 17 Q HN 0.443 nan 8.270 nan 0.000 0.420 18 E N 0.019 120.200 120.200 -0.031 0.000 2.150 18 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 18 E C 2.190 178.777 176.600 -0.020 0.000 0.985 18 E CA 1.362 57.748 56.400 -0.024 0.000 0.814 18 E CB -0.018 29.668 29.700 -0.023 0.000 0.752 18 E HN 0.347 nan 8.360 nan 0.000 0.466 19 S N 0.347 116.033 115.700 -0.023 0.000 2.402 19 S HA -0.063 4.407 4.470 -0.000 0.000 0.229 19 S C 2.132 176.723 174.600 -0.016 0.000 1.021 19 S CA 0.535 58.724 58.200 -0.019 0.000 0.974 19 S CB -0.333 62.855 63.200 -0.020 0.000 0.800 19 S HN 0.160 nan 8.310 nan 0.000 0.484 20 L N 1.654 122.867 121.223 -0.017 0.000 2.095 20 L HA -0.008 4.332 4.340 -0.000 0.000 0.204 20 L C 3.176 180.039 176.870 -0.011 0.000 1.080 20 L CA 1.509 56.341 54.840 -0.013 0.000 0.759 20 L CB -1.081 40.969 42.059 -0.014 0.000 0.914 20 L HN 0.561 nan 8.230 nan 0.000 0.439 21 T N -4.766 109.781 114.554 -0.012 0.000 2.904 21 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 21 T C 1.803 176.498 174.700 -0.009 0.000 1.059 21 T CA 1.438 63.532 62.100 -0.010 0.000 1.137 21 T CB -0.535 68.326 68.868 -0.011 0.000 0.879 21 T HN 0.138 nan 8.240 nan 0.000 0.467 22 T N 2.141 116.689 114.554 -0.010 0.000 2.737 22 T HA -0.085 4.265 4.350 -0.000 0.000 0.265 22 T C 2.233 176.929 174.700 -0.007 0.000 1.038 22 T CA 1.874 63.969 62.100 -0.009 0.000 1.144 22 T CB -0.886 67.976 68.868 -0.010 0.000 0.866 22 T HN 0.485 nan 8.240 nan 0.000 0.434 23 T N 2.305 116.855 114.554 -0.008 0.000 2.746 23 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 23 T C 2.475 177.172 174.700 -0.005 0.000 1.039 23 T CA 1.581 63.677 62.100 -0.006 0.000 1.142 23 T CB -0.442 68.422 68.868 -0.006 0.000 0.866 23 T HN 0.529 nan 8.240 nan 0.000 0.444 24 S N 1.429 117.126 115.700 -0.005 0.000 2.382 24 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 24 S C 2.230 176.828 174.600 -0.004 0.000 1.027 24 S CA 1.473 59.670 58.200 -0.004 0.000 0.991 24 S CB -1.079 62.119 63.200 -0.004 0.000 0.823 24 S HN 0.459 nan 8.310 nan 0.000 0.469 25 T N 2.821 117.373 114.554 -0.005 0.000 2.674 25 T HA -0.001 4.349 4.350 -0.000 0.000 0.265 25 T C 2.268 176.966 174.700 -0.004 0.000 1.039 25 T CA 1.452 63.549 62.100 -0.004 0.000 1.150 25 T CB -0.779 68.086 68.868 -0.005 0.000 0.864 25 T HN 0.575 nan 8.240 nan 0.000 0.427 26 A N 1.098 123.915 122.820 -0.004 0.000 1.902 26 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 26 A C 2.307 179.889 177.584 -0.003 0.000 1.181 26 A CA 1.243 53.278 52.037 -0.004 0.000 0.623 26 A CB -0.866 18.132 19.000 -0.004 0.000 0.818 26 A HN 0.483 nan 8.150 nan 0.000 0.443 27 L N -0.818 120.403 121.223 -0.003 0.000 2.141 27 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 27 L C 2.762 179.630 176.870 -0.002 0.000 1.094 27 L CA 0.877 55.716 54.840 -0.002 0.000 0.763 27 L CB -0.633 41.424 42.059 -0.002 0.000 0.908 27 L HN 0.499 nan 8.230 nan 0.000 0.437 28 G N -0.045 108.754 108.800 -0.002 0.000 2.408 28 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.217 28 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.217 28 G C 1.668 176.567 174.900 -0.002 0.000 1.150 28 G CA 0.307 45.406 45.100 -0.002 0.000 0.776 28 G HN 0.286 nan 8.290 nan 0.000 0.542 29 K N -0.183 120.215 120.400 -0.002 0.000 2.147 29 K HA 0.088 4.408 4.320 -0.000 0.000 0.205 29 K C 2.423 179.022 176.600 -0.002 0.000 1.049 29 K CA 0.552 56.838 56.287 -0.002 0.000 0.936 29 K CB -0.197 32.301 32.500 -0.002 0.000 0.722 29 K HN 0.270 nan 8.250 nan 0.000 0.446 30 L N 0.897 122.119 121.223 -0.002 0.000 2.072 30 L HA -0.166 4.174 4.340 -0.000 0.000 0.205 30 L C 2.829 179.698 176.870 -0.001 0.000 1.079 30 L CA 1.099 55.938 54.840 -0.002 0.000 0.752 30 L CB -0.286 41.772 42.059 -0.002 0.000 0.906 30 L HN 0.237 nan 8.230 nan 0.000 0.436 31 Q N 0.097 119.896 119.800 -0.001 0.000 2.050 31 Q HA -0.249 4.091 4.340 -0.000 0.000 0.202 31 Q C 1.690 177.690 176.000 -0.001 0.000 0.980 31 Q CA 1.958 57.761 55.803 -0.001 0.000 0.840 31 Q CB 0.049 28.786 28.738 -0.001 0.000 0.898 31 Q HN 0.417 nan 8.270 nan 0.000 0.424 32 D N -0.386 120.014 120.400 -0.001 0.000 2.149 32 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 32 D C 1.930 178.229 176.300 -0.001 0.000 0.990 32 D CA 1.252 55.252 54.000 -0.001 0.000 0.839 32 D CB 0.029 40.828 40.800 -0.001 0.000 0.948 32 D HN 0.175 nan 8.370 nan 0.000 0.460 33 V N 0.413 120.327 119.914 -0.001 0.000 2.407 33 V HA -0.144 3.976 4.120 -0.000 0.000 0.245 33 V C 2.661 178.755 176.094 -0.001 0.000 1.041 33 V CA 0.637 62.936 62.300 -0.001 0.000 1.040 33 V CB -0.244 31.578 31.823 -0.001 0.000 0.671 33 V HN 0.020 nan 8.190 nan 0.000 0.455 34 V N 1.118 121.031 119.914 -0.001 0.000 2.252 34 V HA -0.305 3.815 4.120 -0.000 0.000 0.249 34 V C 2.335 178.429 176.094 -0.001 0.000 1.056 34 V CA 2.457 64.757 62.300 -0.001 0.000 1.022 34 V CB -0.839 30.983 31.823 -0.001 0.000 0.641 34 V HN 0.582 nan 8.190 nan 0.000 0.445 35 N N -0.580 118.119 118.700 -0.001 0.000 2.244 35 N HA -0.143 4.597 4.740 -0.000 0.000 0.183 35 N C 1.861 177.370 175.510 -0.001 0.000 1.016 35 N CA 0.891 53.941 53.050 -0.001 0.000 0.866 35 N CB -0.393 38.094 38.487 -0.001 0.000 0.980 35 N HN 0.486 nan 8.380 nan 0.000 0.430 36 Q N 1.422 121.222 119.800 -0.001 0.000 2.020 36 Q HA -0.045 4.295 4.340 -0.000 0.000 0.202 36 Q C 1.218 177.218 176.000 -0.001 0.000 0.982 36 Q CA 1.423 57.226 55.803 -0.001 0.000 0.838 36 Q CB -0.297 28.441 28.738 -0.001 0.000 0.899 36 Q HN 0.521 nan 8.270 nan 0.000 0.423 37 N N -0.198 118.501 118.700 -0.001 0.000 2.270 37 N HA -0.087 4.653 4.740 -0.000 0.000 0.181 37 N C 1.834 177.343 175.510 -0.001 0.000 1.016 37 N CA 0.700 53.750 53.050 -0.001 0.000 0.870 37 N CB -0.083 38.404 38.487 -0.001 0.000 0.979 37 N HN 0.255 nan 8.380 nan 0.000 0.431 38 A N 1.838 124.658 122.820 -0.001 0.000 1.883 38 A HA -0.247 4.072 4.320 -0.000 0.000 0.217 38 A C 2.131 179.714 177.584 -0.000 0.000 1.186 38 A CA 1.410 53.446 52.037 -0.000 0.000 0.624 38 A CB -0.560 18.440 19.000 -0.000 0.000 0.822 38 A HN 0.340 nan 8.150 nan 0.000 0.444 39 Q N -0.358 119.442 119.800 -0.000 0.000 2.084 39 Q HA -0.039 4.301 4.340 -0.000 0.000 0.202 39 Q C 2.376 178.376 176.000 -0.000 0.000 0.978 39 Q CA 1.317 57.119 55.803 -0.000 0.000 0.844 39 Q CB -0.494 28.243 28.738 -0.000 0.000 0.898 39 Q HN 0.636 nan 8.270 nan 0.000 0.426 40 A N 1.513 124.333 122.820 -0.000 0.000 1.883 40 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 40 A C 2.122 179.706 177.584 -0.000 0.000 1.186 40 A CA 1.474 53.510 52.037 -0.000 0.000 0.624 40 A CB -0.701 18.299 19.000 -0.000 0.000 0.822 40 A HN 0.350 nan 8.150 nan 0.000 0.444 41 L N 0.379 121.601 121.223 -0.000 0.000 2.083 41 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 41 L C 1.753 178.623 176.870 -0.000 0.000 1.083 41 L CA 2.124 56.964 54.840 -0.000 0.000 0.752 41 L CB -0.974 41.085 42.059 -0.000 0.000 0.899 41 L HN 0.327 nan 8.230 nan 0.000 0.433 42 N N -0.839 117.861 118.700 -0.000 0.000 2.120 42 N HA -0.140 4.599 4.740 -0.000 0.000 0.188 42 N C 1.697 177.207 175.510 -0.000 0.000 1.024 42 N CA 1.892 54.941 53.050 -0.000 0.000 0.852 42 N CB -0.522 37.964 38.487 -0.000 0.000 1.003 42 N HN 0.400 nan 8.380 nan 0.000 0.424 43 T N 1.804 116.357 114.554 -0.000 0.000 2.777 43 T HA -0.068 4.282 4.350 -0.000 0.000 0.266 43 T C 2.030 176.730 174.700 -0.000 0.000 1.040 43 T CA 0.495 62.595 62.100 -0.000 0.000 1.141 43 T CB -0.301 68.567 68.868 -0.000 0.000 0.868 43 T HN 0.127 nan 8.240 nan 0.000 0.444 44 L N 1.462 122.685 121.223 -0.000 0.000 1.989 44 L HA -0.096 4.244 4.340 -0.000 0.000 0.211 44 L C 2.425 179.295 176.870 -0.000 0.000 1.071 44 L CA 1.618 56.458 54.840 -0.000 0.000 0.749 44 L CB -0.773 41.285 42.059 -0.000 0.000 0.890 44 L HN 0.049 nan 8.230 nan 0.000 0.431 45 V N 0.084 119.998 119.914 -0.000 0.000 2.282 45 V HA -0.351 3.769 4.120 -0.000 0.000 0.249 45 V C 2.795 178.889 176.094 -0.000 0.000 1.057 45 V CA 2.097 64.397 62.300 -0.000 0.000 1.032 45 V CB -0.881 30.942 31.823 -0.000 0.000 0.645 45 V HN 0.466 nan 8.190 nan 0.000 0.447 46 K N -0.162 120.238 120.400 -0.000 0.000 2.034 46 K HA -0.247 4.073 4.320 -0.000 0.000 0.214 46 K C 2.255 178.854 176.600 -0.000 0.000 1.051 46 K CA 2.068 58.355 56.287 -0.000 0.000 0.931 46 K CB -0.398 32.102 32.500 -0.000 0.000 0.715 46 K HN 0.642 nan 8.250 nan 0.000 0.446 47 Q N 0.033 119.833 119.800 -0.000 0.000 2.016 47 Q HA -0.120 4.220 4.340 -0.000 0.000 0.200 47 Q C 2.170 178.169 176.000 -0.000 0.000 0.978 47 Q CA 0.923 56.725 55.803 -0.000 0.000 0.833 47 Q CB -0.214 28.524 28.738 -0.000 0.000 0.895 47 Q HN 0.100 nan 8.270 nan 0.000 0.427 48 L N 0.997 122.220 121.223 -0.000 0.000 2.189 48 L HA -0.129 4.211 4.340 -0.000 0.000 0.214 48 L C 1.245 178.115 176.870 -0.000 0.000 1.097 48 L CA 1.299 56.139 54.840 -0.000 0.000 0.764 48 L CB -0.722 41.337 42.059 -0.000 0.000 0.900 48 L HN -0.004 nan 8.230 nan 0.000 0.436 49 S N 0.000 115.700 115.700 -0.000 0.000 2.498 49 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 49 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 49 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 49 S HN 0.000 nan 8.310 nan 0.000 0.517