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 1zei_1_E DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLcGSH LVEALYLVcG ERGFFYTDKA AKGIVEQccT SIcSLYQLEN DATA SEQUENCE YcN 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.818 175.800 0.029 0.000 0.967 1 F CA 0.000 58.012 58.000 0.020 0.000 1.383 1 F CB 0.000 39.012 39.000 0.021 0.000 1.145 2 V N -1.084 118.978 119.914 0.247 0.000 3.528 2 V HA 0.087 4.221 4.120 0.024 0.000 0.294 2 V C 1.359 177.555 176.094 0.170 0.000 1.404 2 V CA 1.027 63.428 62.300 0.169 0.000 1.065 2 V CB -0.386 31.514 31.823 0.127 0.000 0.904 2 V HN 0.865 nan 8.190 nan 0.000 0.435 3 N N 1.051 119.832 118.700 0.134 0.000 2.137 3 N HA -0.288 4.466 4.740 0.024 0.000 0.190 3 N C 1.752 177.300 175.510 0.065 0.000 1.017 3 N CA 1.966 55.057 53.050 0.067 0.000 0.859 3 N CB -0.366 38.112 38.487 -0.016 0.000 1.002 3 N HN 0.552 nan 8.380 nan 0.000 0.428 4 Q N -0.537 119.314 119.800 0.084 0.000 2.187 4 Q HA -0.134 4.220 4.340 0.024 0.000 0.199 4 Q C 1.793 177.834 176.000 0.067 0.000 0.957 4 Q CA 0.806 56.647 55.803 0.063 0.000 0.857 4 Q CB -0.409 28.369 28.738 0.065 0.000 0.929 4 Q HN 0.682 nan 8.270 nan 0.000 0.453 5 H N 0.549 119.646 119.070 0.045 0.000 2.389 5 H HA -0.064 4.505 4.556 0.022 0.000 0.299 5 H C 1.597 176.949 175.328 0.039 0.000 1.081 5 H CA 0.801 56.871 56.048 0.037 0.000 1.345 5 H CB 0.543 30.326 29.762 0.036 0.000 1.393 5 H HN 0.085 nan 8.280 nan 0.000 0.520 6 L N 0.469 121.709 121.223 0.028 0.000 2.023 6 L HA -0.136 4.218 4.340 0.024 0.000 0.205 6 L C 3.298 180.210 176.870 0.070 0.000 1.073 6 L CA 1.182 56.044 54.840 0.037 0.000 0.745 6 L CB -1.836 40.292 42.059 0.115 0.000 0.900 6 L HN 0.391 nan 8.230 nan 0.000 0.435 7 c N 0.438 119.070 118.600 0.054 0.000 2.385 7 c HA -0.190 4.395 4.570 0.024 0.000 0.275 7 c C 2.933 177.026 174.090 0.005 0.000 1.207 7 c CA 1.189 57.542 56.329 0.041 0.000 1.760 7 c CB -1.338 41.170 42.510 -0.003 0.000 2.051 7 c HN 0.625 nan 8.230 nan 0.000 0.467 8 G N -0.299 108.463 108.800 -0.064 0.000 2.432 8 G HA2 -0.212 3.762 3.960 0.024 0.000 0.219 8 G HA3 -0.212 3.762 3.960 0.024 0.000 0.219 8 G C 1.882 176.700 174.900 -0.137 0.000 1.135 8 G CA 1.467 46.505 45.100 -0.104 0.000 0.767 8 G HN 0.785 nan 8.290 nan 0.000 0.550 9 S N -0.478 115.101 115.700 -0.201 0.000 2.428 9 S HA -0.065 4.420 4.470 0.024 0.000 0.230 9 S C 1.978 176.461 174.600 -0.195 0.000 1.014 9 S CA 1.036 59.101 58.200 -0.225 0.000 0.957 9 S CB -0.601 62.425 63.200 -0.289 0.000 0.784 9 S HN 0.537 nan 8.310 nan 0.000 0.499 10 H N 0.778 119.790 119.070 -0.096 0.000 2.470 10 H HA 0.229 4.799 4.556 0.023 0.000 0.289 10 H C 2.023 177.300 175.328 -0.085 0.000 1.033 10 H CA 1.132 57.136 56.048 -0.074 0.000 1.331 10 H CB -0.046 29.680 29.762 -0.061 0.000 1.414 10 H HN 0.374 nan 8.280 nan 0.000 0.545 11 L N 0.100 121.322 121.223 -0.002 0.000 2.093 11 L HA -0.133 4.222 4.340 0.024 0.000 0.208 11 L C 2.560 179.345 176.870 -0.141 0.000 1.085 11 L CA 0.446 55.232 54.840 -0.091 0.000 0.755 11 L CB -0.148 41.832 42.059 -0.131 0.000 0.904 11 L HN 0.041 nan 8.230 nan 0.000 0.435 12 V N 0.179 120.021 119.914 -0.121 0.000 2.332 12 V HA -0.338 3.796 4.120 0.024 0.000 0.248 12 V C 2.462 178.536 176.094 -0.033 0.000 1.055 12 V CA 2.200 64.435 62.300 -0.108 0.000 1.038 12 V CB -0.455 31.358 31.823 -0.017 0.000 0.651 12 V HN 0.568 nan 8.190 nan 0.000 0.450 13 E N 0.599 120.785 120.200 -0.024 0.000 2.031 13 E HA -0.222 4.142 4.350 0.024 0.000 0.193 13 E C 2.158 178.790 176.600 0.054 0.000 0.994 13 E CA 1.511 57.922 56.400 0.019 0.000 0.800 13 E CB -0.345 29.339 29.700 -0.026 0.000 0.752 13 E HN 0.527 nan 8.360 nan 0.000 0.447 14 A N 0.780 123.604 122.820 0.007 0.000 2.070 14 A HA -0.092 4.242 4.320 0.024 0.000 0.220 14 A C 2.166 179.719 177.584 -0.053 0.000 1.159 14 A CA 0.946 52.977 52.037 -0.010 0.000 0.656 14 A CB -0.475 18.504 19.000 -0.034 0.000 0.800 14 A HN 0.351 nan 8.150 nan 0.000 0.453 15 L N -2.587 118.547 121.223 -0.147 0.000 2.095 15 L HA -0.119 4.236 4.340 0.024 0.000 0.204 15 L C 2.475 179.349 176.870 0.006 0.000 1.080 15 L CA 1.365 56.056 54.840 -0.248 0.000 0.759 15 L CB -0.610 40.929 42.059 -0.865 0.000 0.914 15 L HN 0.525 nan 8.230 nan 0.000 0.439 16 Y N 0.733 121.057 120.300 0.041 0.000 2.102 16 Y HA -0.357 4.207 4.550 0.023 0.000 0.280 16 Y C 2.400 178.352 175.900 0.086 0.000 1.178 16 Y CA 2.062 60.261 58.100 0.165 0.000 1.146 16 Y CB -0.209 38.329 38.460 0.129 0.000 0.968 16 Y HN 0.089 nan 8.280 nan 0.000 0.504 17 L N -0.810 120.500 121.223 0.145 0.000 2.027 17 L HA -0.135 4.219 4.340 0.024 0.000 0.206 17 L C 2.234 179.076 176.870 -0.046 0.000 1.074 17 L CA 1.724 56.583 54.840 0.032 0.000 0.745 17 L CB -0.978 41.118 42.059 0.063 0.000 0.898 17 L HN 0.116 nan 8.230 nan 0.000 0.433 18 V N -1.097 118.798 119.914 -0.031 0.000 2.307 18 V HA -0.313 3.821 4.120 0.024 0.000 0.245 18 V C 2.503 178.576 176.094 -0.035 0.000 1.045 18 V CA 1.971 64.243 62.300 -0.046 0.000 1.024 18 V CB -0.517 31.278 31.823 -0.047 0.000 0.651 18 V HN 0.658 nan 8.190 nan 0.000 0.449 19 c N -0.841 117.752 118.600 -0.012 0.000 2.485 19 c HA 0.428 5.013 4.570 0.024 0.000 0.278 19 c C 1.952 176.017 174.090 -0.041 0.000 1.356 19 c CA 0.140 56.486 56.329 0.027 0.000 1.747 19 c CB -1.060 41.537 42.510 0.145 0.000 2.001 19 c HN 0.844 nan 8.230 nan 0.000 0.501 20 G N 0.804 109.513 108.800 -0.152 0.000 2.583 20 G HA2 -0.341 3.633 3.960 0.024 0.000 0.292 20 G HA3 -0.341 3.633 3.960 0.024 0.000 0.292 20 G C 0.450 175.251 174.900 -0.165 0.000 1.203 20 G CA 0.630 45.604 45.100 -0.210 0.000 0.987 20 G HN 0.496 nan 8.290 nan 0.000 0.554 21 E N 0.781 120.927 120.200 -0.090 0.000 2.502 21 E HA 0.092 4.456 4.350 0.024 0.000 0.194 21 E C 2.597 179.187 176.600 -0.018 0.000 1.062 21 E CA 0.119 56.487 56.400 -0.053 0.000 0.867 21 E CB 0.042 29.724 29.700 -0.030 0.000 0.888 21 E HN 0.449 nan 8.360 nan 0.000 0.510 22 R N 0.048 120.545 120.500 -0.005 0.000 2.153 22 R HA 0.062 4.416 4.340 0.024 0.000 0.218 22 R C 1.108 177.439 176.300 0.051 0.000 1.072 22 R CA 0.503 56.621 56.100 0.030 0.000 0.990 22 R CB 0.026 30.352 30.300 0.043 0.000 0.889 22 R HN 0.148 nan 8.270 nan 0.000 0.452 23 G N 0.765 109.597 108.800 0.053 0.000 2.877 23 G HA2 -0.279 3.695 3.960 0.024 0.000 0.279 23 G HA3 -0.279 3.695 3.960 0.024 0.000 0.279 23 G C -0.310 174.724 174.900 0.223 0.000 1.431 23 G CA -0.050 45.090 45.100 0.066 0.000 0.883 23 G HN 0.339 nan 8.290 nan 0.000 0.547 24 F N -2.474 117.546 119.950 0.117 0.000 2.620 24 F HA 0.880 5.422 4.527 0.024 0.000 0.320 24 F C -0.616 175.312 175.800 0.214 0.000 1.069 24 F CA -2.009 56.096 58.000 0.175 0.000 0.953 24 F CB 1.511 40.607 39.000 0.161 0.000 1.322 24 F HN 0.630 nan 8.300 nan 0.000 0.479 25 F N 1.686 121.823 119.950 0.311 0.000 2.507 25 F HA 0.577 5.118 4.527 0.023 0.000 0.327 25 F C -1.466 174.518 175.800 0.307 0.000 1.068 25 F CA -1.357 56.763 58.000 0.201 0.000 0.965 25 F CB 1.612 40.697 39.000 0.142 0.000 1.192 25 F HN 0.599 nan 8.300 nan 0.000 0.476 26 Y N 3.156 123.142 120.300 -0.524 0.000 2.364 26 Y HA 0.570 5.133 4.550 0.023 0.000 0.340 26 Y C -0.508 175.337 175.900 -0.091 0.000 0.975 26 Y CA -0.377 57.634 58.100 -0.148 0.000 1.089 26 Y CB 1.385 39.710 38.460 -0.226 0.000 1.192 26 Y HN 0.731 nan 8.280 nan 0.000 0.454 27 T N 0.894 115.132 114.554 -0.527 0.000 2.883 27 T HA 0.283 4.647 4.350 0.024 0.000 0.296 27 T C 0.072 174.401 174.700 -0.618 0.000 1.117 27 T CA -0.778 61.118 62.100 -0.340 0.000 1.006 27 T CB 1.595 70.480 68.868 0.028 0.000 1.191 27 T HN 0.507 nan 8.240 nan 0.000 0.508 28 D N 0.299 120.561 120.400 -0.229 0.000 2.117 28 D HA -0.071 4.583 4.640 0.024 0.000 0.197 28 D C 1.810 178.063 176.300 -0.080 0.000 0.987 28 D CA 1.391 55.346 54.000 -0.075 0.000 0.829 28 D CB -0.059 40.776 40.800 0.059 0.000 0.961 28 D HN 0.683 nan 8.370 nan 0.000 0.460 29 K N 0.991 121.361 120.400 -0.050 0.000 2.025 29 K HA 0.006 4.340 4.320 0.024 0.000 0.207 29 K C 1.836 178.431 176.600 -0.009 0.000 1.049 29 K CA 1.569 57.849 56.287 -0.011 0.000 0.933 29 K CB -0.366 32.141 32.500 0.011 0.000 0.714 29 K HN -0.003 nan 8.250 nan 0.000 0.438 30 A N 0.393 123.203 122.820 -0.018 0.000 2.014 30 A HA 0.121 4.455 4.320 0.024 0.000 0.218 30 A C 2.292 179.885 177.584 0.015 0.000 1.163 30 A CA 1.457 53.549 52.037 0.092 0.000 0.652 30 A CB -0.792 18.327 19.000 0.199 0.000 0.808 30 A HN 0.452 nan 8.150 nan 0.000 0.449 31 A N -0.107 122.629 122.820 -0.140 0.000 1.930 31 A HA -0.111 4.223 4.320 0.024 0.000 0.217 31 A C 2.131 179.701 177.584 -0.024 0.000 1.175 31 A CA 1.604 53.577 52.037 -0.106 0.000 0.627 31 A CB -0.329 18.578 19.000 -0.154 0.000 0.815 31 A HN 0.441 nan 8.150 nan 0.000 0.443 32 K N -0.816 119.581 120.400 -0.006 0.000 2.002 32 K HA -0.114 4.220 4.320 0.024 0.000 0.209 32 K C 2.208 178.821 176.600 0.021 0.000 1.048 32 K CA 1.233 57.531 56.287 0.019 0.000 0.930 32 K CB -0.569 31.946 32.500 0.025 0.000 0.714 32 K HN 0.464 nan 8.250 nan 0.000 0.438 33 G N 1.672 110.493 108.800 0.036 0.000 2.440 33 G HA2 -0.266 3.708 3.960 0.024 0.000 0.218 33 G HA3 -0.266 3.708 3.960 0.024 0.000 0.218 33 G C 1.489 176.421 174.900 0.052 0.000 1.154 33 G CA 0.640 45.775 45.100 0.057 0.000 0.767 33 G HN 0.308 nan 8.290 nan 0.000 0.552 34 I N 0.229 120.808 120.570 0.014 0.000 2.546 34 I HA -0.046 4.139 4.170 0.024 0.000 0.255 34 I C 2.439 178.512 176.117 -0.073 0.000 1.163 34 I CA 0.438 61.690 61.300 -0.079 0.000 1.457 34 I CB 0.187 37.946 38.000 -0.401 0.000 1.092 34 I HN 0.055 nan 8.210 nan 0.000 0.434 35 V N 1.011 120.895 119.914 -0.050 0.000 2.591 35 V HA -0.179 3.955 4.120 0.024 0.000 0.249 35 V C 2.196 178.285 176.094 -0.009 0.000 1.053 35 V CA 1.677 63.959 62.300 -0.030 0.000 1.068 35 V CB -0.513 31.303 31.823 -0.011 0.000 0.689 35 V HN 0.440 nan 8.190 nan 0.000 0.462 36 E N -0.220 119.983 120.200 0.005 0.000 2.107 36 E HA -0.253 4.111 4.350 0.024 0.000 0.191 36 E C 2.141 178.746 176.600 0.010 0.000 0.982 36 E CA 1.170 57.577 56.400 0.011 0.000 0.809 36 E CB -0.001 29.711 29.700 0.020 0.000 0.756 36 E HN 0.652 nan 8.360 nan 0.000 0.459 37 Q N 0.228 120.036 119.800 0.014 0.000 2.089 37 Q HA -0.080 4.274 4.340 0.024 0.000 0.195 37 Q C 1.854 177.856 176.000 0.004 0.000 0.963 37 Q CA 1.295 57.109 55.803 0.017 0.000 0.834 37 Q CB 0.128 28.890 28.738 0.040 0.000 0.906 37 Q HN 0.251 nan 8.270 nan 0.000 0.452 38 c N -0.092 118.502 118.600 -0.011 0.000 2.618 38 c HA 0.189 4.774 4.570 0.024 0.000 0.264 38 c C 1.831 175.903 174.090 -0.030 0.000 1.334 38 c CA -0.459 55.855 56.329 -0.023 0.000 1.731 38 c CB -0.745 41.736 42.510 -0.048 0.000 1.852 38 c HN 0.619 nan 8.230 nan 0.000 0.566 39 c N 0.284 118.869 118.600 -0.026 0.000 2.754 39 c HA 0.101 4.686 4.570 0.024 0.000 0.276 39 c C 2.260 176.334 174.090 -0.025 0.000 1.264 39 c CA 0.439 56.752 56.329 -0.027 0.000 1.700 39 c CB -1.761 40.736 42.510 -0.022 0.000 1.885 39 c HN 0.673 nan 8.230 nan 0.000 0.607 40 T N 0.015 114.558 114.554 -0.018 0.000 3.038 40 T HA 0.092 4.457 4.350 0.024 0.000 0.244 40 T C 0.770 175.460 174.700 -0.017 0.000 1.016 40 T CA 0.958 63.048 62.100 -0.017 0.000 1.098 40 T CB 0.194 69.058 68.868 -0.007 0.000 0.954 40 T HN 0.583 nan 8.240 nan 0.000 0.469 41 S N 0.495 116.187 115.700 -0.013 0.000 2.579 41 S HA 0.593 5.077 4.470 0.024 0.000 0.272 41 S C -1.058 173.536 174.600 -0.010 0.000 1.141 41 S CA -1.017 57.176 58.200 -0.012 0.000 0.843 41 S CB 1.131 64.328 63.200 -0.005 0.000 1.122 41 S HN 0.028 nan 8.310 nan 0.000 0.468 42 I N 2.006 122.569 120.570 -0.011 0.000 2.664 42 I HA 0.107 4.292 4.170 0.024 0.000 0.284 42 I C 0.449 176.569 176.117 0.006 0.000 1.154 42 I CA -0.355 60.940 61.300 -0.009 0.000 1.402 42 I CB -0.798 37.196 38.000 -0.010 0.000 1.395 42 I HN 0.701 nan 8.210 nan 0.000 0.545 43 c N 6.278 124.881 118.600 0.005 0.000 2.452 43 c HA 0.357 4.941 4.570 0.024 0.000 0.379 43 c C 1.186 175.296 174.090 0.034 0.000 1.275 43 c CA -0.499 55.845 56.329 0.025 0.000 2.056 43 c CB 0.722 43.243 42.510 0.018 0.000 2.506 43 c HN 0.927 nan 8.230 nan 0.000 0.560 44 S N 3.276 119.017 115.700 0.069 0.000 2.608 44 S HA 0.292 4.776 4.470 0.024 0.000 0.261 44 S C 0.967 175.597 174.600 0.050 0.000 1.314 44 S CA -0.533 57.725 58.200 0.096 0.000 0.992 44 S CB 0.333 63.665 63.200 0.220 0.000 0.935 44 S HN 0.644 nan 8.310 nan 0.000 0.564 45 L N -0.401 120.795 121.223 -0.045 0.000 2.141 45 L HA -0.062 4.292 4.340 0.024 0.000 0.209 45 L C 1.997 178.777 176.870 -0.150 0.000 1.094 45 L CA 1.280 56.030 54.840 -0.149 0.000 0.763 45 L CB -0.675 41.228 42.059 -0.261 0.000 0.908 45 L HN 0.741 nan 8.230 nan 0.000 0.437 46 Y N -0.082 120.229 120.300 0.019 0.000 2.509 46 Y HA -0.146 4.417 4.550 0.023 0.000 0.293 46 Y C 2.601 178.518 175.900 0.029 0.000 1.133 46 Y CA 0.615 58.727 58.100 0.020 0.000 1.283 46 Y CB -0.349 38.118 38.460 0.012 0.000 1.001 46 Y HN 0.243 nan 8.280 nan 0.000 0.555 47 Q N -1.040 118.874 119.800 0.190 0.000 2.212 47 Q HA -0.073 4.282 4.340 0.024 0.000 0.199 47 Q C 1.770 177.873 176.000 0.172 0.000 0.950 47 Q CA 0.534 56.425 55.803 0.146 0.000 0.863 47 Q CB -0.069 28.745 28.738 0.127 0.000 0.944 47 Q HN 0.340 nan 8.270 nan 0.000 0.465 48 L N 1.262 122.565 121.223 0.133 0.000 2.141 48 L HA -0.141 4.213 4.340 0.024 0.000 0.209 48 L C 2.088 179.076 176.870 0.196 0.000 1.094 48 L CA 1.606 56.545 54.840 0.164 0.000 0.763 48 L CB -0.607 41.461 42.059 0.015 0.000 0.908 48 L HN 0.253 nan 8.230 nan 0.000 0.437 49 E N -0.501 119.761 120.200 0.103 0.000 2.219 49 E HA -0.251 4.113 4.350 0.024 0.000 0.198 49 E C 1.722 178.370 176.600 0.079 0.000 0.998 49 E CA 0.855 57.300 56.400 0.076 0.000 0.818 49 E CB 0.057 29.782 29.700 0.041 0.000 0.741 49 E HN 0.554 nan 8.360 nan 0.000 0.477 50 N N -0.395 118.335 118.700 0.051 0.000 2.289 50 N HA -0.155 4.599 4.740 0.024 0.000 0.184 50 N C 0.919 176.324 175.510 -0.175 0.000 1.016 50 N CA 0.914 53.913 53.050 -0.085 0.000 0.872 50 N CB -0.060 38.285 38.487 -0.237 0.000 0.973 50 N HN 0.334 nan 8.380 nan 0.000 0.433 51 Y N 0.406 120.732 120.300 0.043 0.000 2.490 51 Y HA 0.125 4.689 4.550 0.023 0.000 0.281 51 Y C 1.236 177.233 175.900 0.160 0.000 1.174 51 Y CA -0.539 57.615 58.100 0.090 0.000 1.295 51 Y CB -0.221 38.267 38.460 0.046 0.000 1.062 51 Y HN -0.054 nan 8.280 nan 0.000 0.522 52 c N 1.414 120.160 118.600 0.243 0.000 2.657 52 c HA 0.103 4.688 4.570 0.024 0.000 0.404 52 c C 0.896 175.093 174.090 0.178 0.000 1.291 52 c CA -1.077 55.391 56.329 0.232 0.000 2.218 52 c CB -0.480 42.115 42.510 0.143 0.000 2.687 52 c HN 0.469 nan 8.230 nan 0.000 0.634 53 N N 0.000 118.809 118.700 0.181 0.000 0.000 53 N HA 0.000 4.754 4.740 0.024 0.000 0.000 53 N CA 0.000 53.122 53.050 0.120 0.000 0.000 53 N CB 0.000 38.562 38.487 0.125 0.000 0.000 53 N HN 0.000 nan 8.380 nan 0.000 0.000