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 2epv_1_A DATA FIRST_RESID 796 DATA SEQUENCE GSSGSSGSGE KPYECNECGK AFIWKSLLIV HERTHAGVSG PSSG 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 796 G HA2 0.000 nan 3.960 nan 0.000 0.244 796 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 796 G C 0.000 174.899 174.900 -0.001 0.000 0.946 796 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 797 S N 4.585 120.284 115.700 -0.001 0.000 2.695 797 S HA 0.085 4.554 4.470 -0.002 0.000 0.275 797 S C 0.261 174.860 174.600 -0.002 0.000 1.203 797 S CA -0.076 58.123 58.200 -0.002 0.000 1.061 797 S CB 0.658 63.856 63.200 -0.002 0.000 1.152 797 S HN 0.212 8.521 8.310 -0.002 0.000 0.495 798 S N 5.651 121.350 115.700 -0.002 0.000 2.930 798 S HA 0.016 4.484 4.470 -0.002 0.000 0.257 798 S C 0.366 174.964 174.600 -0.002 0.000 1.208 798 S CA -0.800 57.399 58.200 -0.002 0.000 1.233 798 S CB -0.712 62.487 63.200 -0.002 0.000 0.900 798 S HN 0.599 8.908 8.310 -0.002 0.000 0.472 799 G N 1.324 110.122 108.800 -0.003 0.000 2.518 799 G HA2 -0.075 3.883 3.960 -0.003 0.000 0.213 799 G HA3 -0.075 3.883 3.960 -0.004 0.000 0.213 799 G C 0.025 174.923 174.900 -0.004 0.000 1.226 799 G CA -0.056 45.042 45.100 -0.003 0.000 0.822 799 G HN -0.437 7.734 8.290 -0.003 0.117 0.546 800 S N -2.777 112.920 115.700 -0.004 0.000 3.812 800 S HA -0.271 4.196 4.470 -0.005 0.000 0.341 800 S C -0.871 173.725 174.600 -0.006 0.000 1.057 800 S CA 0.175 58.372 58.200 -0.005 0.000 1.015 800 S CB -0.696 62.502 63.200 -0.004 0.000 0.893 800 S HN 0.006 8.314 8.310 -0.004 0.000 0.476 801 S N -0.435 115.261 115.700 -0.006 0.000 2.570 801 S HA 0.233 4.698 4.470 -0.008 0.000 0.270 801 S C -1.390 173.204 174.600 -0.010 0.000 1.149 801 S CA -0.017 58.178 58.200 -0.008 0.000 0.837 801 S CB 1.136 64.332 63.200 -0.008 0.000 1.124 801 S HN -0.184 8.122 8.310 -0.006 0.000 0.465 802 G N 1.455 110.248 108.800 -0.012 0.000 2.952 802 G HA2 -0.039 3.911 3.960 -0.017 0.000 0.431 802 G HA3 -0.039 3.913 3.960 -0.014 0.000 0.431 802 G C -1.670 173.219 174.900 -0.019 0.000 1.325 802 G CA -0.667 44.424 45.100 -0.015 0.000 1.146 802 G HN -0.173 8.109 8.290 -0.013 0.000 0.581 803 S N 2.425 118.110 115.700 -0.025 0.000 2.585 803 S HA 0.061 4.517 4.470 -0.023 0.000 0.273 803 S C 0.441 175.022 174.600 -0.032 0.000 1.339 803 S CA -0.315 57.867 58.200 -0.030 0.000 1.028 803 S CB 1.263 64.439 63.200 -0.040 0.000 0.906 803 S HN -0.097 8.196 8.310 -0.028 0.000 0.528 804 G N 0.248 109.031 108.800 -0.028 0.000 4.783 804 G HA2 -0.040 3.901 3.960 -0.033 0.000 0.225 804 G HA3 -0.040 3.907 3.960 -0.022 0.000 0.225 804 G C -1.240 173.649 174.900 -0.018 0.000 1.572 804 G CA -0.188 44.897 45.100 -0.025 0.000 1.037 804 G HN 0.306 8.582 8.290 -0.024 0.000 0.487 805 E N -1.142 119.049 120.200 -0.015 0.000 2.499 805 E HA 0.174 4.516 4.350 -0.013 0.000 0.207 805 E C -0.509 176.091 176.600 -0.000 0.000 1.034 805 E CA -0.242 56.153 56.400 -0.009 0.000 1.098 805 E CB 0.519 30.217 29.700 -0.004 0.000 1.148 805 E HN -0.091 8.259 8.360 -0.017 0.000 0.447 806 K N -0.198 120.203 120.400 0.001 0.000 2.164 806 K HA 0.233 4.581 4.320 0.047 0.000 0.258 806 K C -1.563 175.027 176.600 -0.017 0.000 0.951 806 K CA -2.360 53.945 56.287 0.030 0.000 0.844 806 K CB 0.844 33.382 32.500 0.062 0.000 1.099 806 K HN -0.221 7.942 8.250 -0.007 0.083 0.435 807 P HA -0.056 4.212 4.420 -0.253 0.000 0.226 807 P C -1.136 175.853 177.300 -0.519 0.000 1.153 807 P CA 1.023 63.916 63.100 -0.344 0.000 0.777 807 P CB 0.608 32.001 31.700 -0.511 0.000 0.794 808 Y N -2.366 117.988 120.300 0.091 0.000 2.499 808 Y HA 0.179 4.783 4.550 0.091 0.000 0.347 808 Y C -1.651 174.334 175.900 0.141 0.000 0.987 808 Y CA -1.308 56.865 58.100 0.122 0.000 1.044 808 Y CB 3.144 41.705 38.460 0.168 0.000 1.245 808 Y HN -0.813 7.500 8.280 0.140 0.051 0.461 809 E N 2.465 122.836 120.200 0.286 0.000 2.334 809 E HA 0.285 4.933 4.350 0.206 -0.174 0.280 809 E C -1.453 175.275 176.600 0.212 0.000 0.899 809 E CA -1.219 55.301 56.400 0.200 0.000 0.813 809 E CB 2.587 32.341 29.700 0.090 0.000 1.318 809 E HN 0.068 8.599 8.360 0.286 0.000 0.399 810 C N 4.873 124.344 119.300 0.286 0.000 2.624 810 C HA -0.193 4.430 4.460 0.271 0.000 0.396 810 C C 0.341 175.432 174.990 0.167 0.000 1.305 810 C CA 1.189 60.373 59.018 0.277 0.000 1.728 810 C CB 1.758 29.744 27.740 0.410 0.000 2.628 810 C HN 0.106 8.561 8.230 0.375 0.000 0.622 811 N N 3.266 122.041 118.700 0.126 0.000 2.454 811 N HA -0.078 4.696 4.740 0.057 0.000 0.177 811 N C 0.487 175.994 175.510 -0.006 0.000 1.049 811 N CA 1.599 54.683 53.050 0.056 0.000 0.887 811 N CB 0.296 38.810 38.487 0.046 0.000 1.095 811 N HN 0.302 8.771 8.380 0.149 0.000 0.446 812 E N 0.034 120.189 120.200 -0.075 0.000 2.007 812 E HA -0.188 4.033 4.350 -0.216 0.000 0.194 812 E C 0.857 177.324 176.600 -0.221 0.000 0.999 812 E CA 1.877 58.095 56.400 -0.302 0.000 0.811 812 E CB -0.075 29.066 29.700 -0.932 0.000 0.762 812 E HN 0.381 8.736 8.360 -0.009 0.000 0.450 813 C N -5.159 114.084 119.300 -0.095 0.000 2.520 813 C HA 0.338 4.808 4.460 0.016 0.000 0.291 813 C C 0.800 175.838 174.990 0.080 0.000 1.364 813 C CA -0.003 59.054 59.018 0.064 0.000 1.781 813 C CB 2.308 30.205 27.740 0.262 0.000 2.171 813 C HN -0.087 8.137 8.230 -0.010 0.000 0.516 814 G N -0.382 108.489 108.800 0.118 0.000 2.173 814 G HA2 -0.245 4.000 3.960 0.076 0.000 0.142 814 G HA3 -0.245 3.743 3.960 0.046 0.000 0.142 814 G C -0.324 174.600 174.900 0.040 0.000 1.019 814 G CA -0.428 44.715 45.100 0.073 0.000 0.699 814 G HN 0.122 8.527 8.290 0.193 0.000 0.495 815 K N -0.334 120.097 120.400 0.051 0.000 2.229 815 K HA -0.089 4.127 4.320 -0.174 0.000 0.250 815 K C -1.665 174.756 176.600 -0.298 0.000 1.016 815 K CA 0.419 56.602 56.287 -0.173 0.000 0.866 815 K CB 0.846 33.167 32.500 -0.298 0.000 1.028 815 K HN -0.683 7.668 8.250 0.169 0.000 0.514 816 A N -2.788 119.604 122.820 -0.714 0.000 2.435 816 A HA 0.429 4.786 4.320 -0.185 -0.149 0.304 816 A C -1.234 175.745 177.584 -1.010 0.000 1.064 816 A CA -1.161 50.558 52.037 -0.530 0.000 0.727 816 A CB 2.942 21.790 19.000 -0.254 0.000 1.284 816 A HN -0.126 7.495 8.150 -0.883 0.000 0.415 817 F N -0.347 119.647 119.950 0.075 0.000 2.630 817 F HA 0.285 4.849 4.527 0.060 0.000 0.325 817 F C 0.248 176.192 175.800 0.240 0.000 1.184 817 F CA -0.377 57.685 58.000 0.103 0.000 1.011 817 F CB 3.530 42.563 39.000 0.055 0.000 1.268 817 F HN -0.252 8.163 8.300 0.192 0.000 0.480 818 I N -1.391 119.399 120.570 0.368 0.000 2.423 818 I HA -0.270 4.110 4.170 0.350 0.000 0.254 818 I C -0.556 175.963 176.117 0.670 0.000 1.151 818 I CA 2.119 63.675 61.300 0.426 0.000 1.421 818 I CB 0.053 38.253 38.000 0.334 0.000 1.079 818 I HN 0.066 8.434 8.210 0.264 0.000 0.431 819 W N -1.216 120.205 121.300 0.201 0.000 2.647 819 W HA 0.239 4.971 4.660 0.120 0.000 0.353 819 W C 0.670 176.985 176.519 -0.341 0.000 1.080 819 W CA -1.570 55.793 57.345 0.031 0.000 1.208 819 W CB 1.683 31.141 29.460 -0.003 0.000 1.396 819 W HN -0.705 7.783 8.180 0.562 0.030 0.573 820 K N 2.905 122.942 120.400 -0.605 0.000 1.991 820 K HA -0.344 2.970 4.320 -1.677 0.000 0.207 820 K C 1.501 177.866 176.600 -0.391 0.000 1.045 820 K CA 2.971 58.653 56.287 -1.008 0.000 0.937 820 K CB -0.121 31.875 32.500 -0.841 0.000 0.720 820 K HN 0.382 8.373 8.250 -0.431 0.000 0.438 821 S N 1.012 116.611 115.700 -0.170 0.000 2.378 821 S HA -0.331 4.077 4.470 -0.104 0.000 0.229 821 S C 1.868 176.390 174.600 -0.129 0.000 1.052 821 S CA 3.722 61.874 58.200 -0.079 0.000 1.084 821 S CB -0.853 62.378 63.200 0.052 0.000 0.950 821 S HN 0.162 8.391 8.310 -0.134 0.000 0.440 822 L N -2.365 118.802 121.223 -0.094 0.000 2.089 822 L HA -0.336 3.910 4.340 -0.157 0.000 0.213 822 L C 1.500 177.961 176.870 -0.683 0.000 1.079 822 L CA 2.648 57.351 54.840 -0.228 0.000 0.758 822 L CB -0.727 41.319 42.059 -0.021 0.000 0.891 822 L HN -0.087 8.176 8.230 0.049 -0.004 0.433 823 L N -2.179 118.631 121.223 -0.688 0.000 2.109 823 L HA -0.217 3.147 4.340 -1.626 0.000 0.207 823 L C 1.465 178.143 176.870 -0.319 0.000 1.086 823 L CA 2.586 56.967 54.840 -0.765 0.000 0.760 823 L CB 0.010 41.899 42.059 -0.283 0.000 0.910 823 L HN -0.177 7.672 8.230 -0.422 0.128 0.437 824 I N -1.020 119.420 120.570 -0.217 0.000 2.113 824 I HA -0.553 3.577 4.170 -0.067 0.000 0.238 824 I C 1.775 177.837 176.117 -0.092 0.000 1.070 824 I CA 4.427 65.662 61.300 -0.110 0.000 1.332 824 I CB -0.158 37.786 38.000 -0.092 0.000 1.044 824 I HN -0.906 7.057 8.210 -0.246 0.100 0.402 825 V N -3.266 116.582 119.914 -0.109 0.000 3.186 825 V HA -0.437 3.643 4.120 -0.067 0.000 0.270 825 V C 0.742 176.787 176.094 -0.082 0.000 1.149 825 V CA 3.275 65.525 62.300 -0.083 0.000 1.160 825 V CB -0.472 31.308 31.823 -0.072 0.000 0.758 825 V HN -0.139 7.973 8.190 -0.130 0.000 0.516 826 H N -1.139 117.794 119.070 -0.229 0.000 2.355 826 H HA -0.005 4.462 4.556 -0.148 0.000 0.312 826 H C 1.406 176.669 175.328 -0.109 0.000 1.051 826 H CA 2.414 58.343 56.048 -0.199 0.000 1.389 826 H CB 1.163 30.704 29.762 -0.367 0.000 1.455 826 H HN -0.941 7.056 8.280 -0.116 0.213 0.575 827 E N 0.271 120.500 120.200 0.048 0.000 2.197 827 E HA -0.486 4.085 4.350 0.369 0.000 0.205 827 E C 2.620 179.218 176.600 -0.003 0.000 1.029 827 E CA 3.128 59.610 56.400 0.137 0.000 0.828 827 E CB -0.308 29.476 29.700 0.141 0.000 0.737 827 E HN 0.315 8.643 8.360 0.125 0.107 0.464 828 R N -2.157 118.293 120.500 -0.083 0.000 2.096 828 R HA -0.372 3.948 4.340 -0.033 0.000 0.240 828 R C 2.236 178.439 176.300 -0.161 0.000 1.139 828 R CA 2.935 58.983 56.100 -0.086 0.000 0.952 828 R CB -0.828 29.425 30.300 -0.079 0.000 0.854 828 R HN -0.592 7.607 8.270 -0.078 0.025 0.436 829 T N -3.965 110.396 114.554 -0.322 0.000 2.795 829 T HA -0.305 3.892 4.350 -0.255 0.000 0.266 829 T C 1.416 175.882 174.700 -0.390 0.000 1.056 829 T CA 2.659 64.514 62.100 -0.408 0.000 1.141 829 T CB -0.283 68.209 68.868 -0.627 0.000 0.840 829 T HN 0.166 8.097 8.240 -0.348 0.100 0.493 830 H N 2.535 121.531 119.070 -0.124 0.000 2.813 830 H HA 0.085 4.606 4.556 -0.057 0.000 0.312 830 H C -1.647 173.656 175.328 -0.042 0.000 1.228 830 H CA -1.176 54.832 56.048 -0.067 0.000 1.154 830 H CB -1.855 27.880 29.762 -0.046 0.000 1.418 830 H HN -0.404 7.508 8.280 -0.325 0.173 0.525 831 A N -0.631 122.196 122.820 0.013 0.000 2.842 831 A HA 0.232 4.570 4.320 0.029 0.000 0.339 831 A C -0.085 177.498 177.584 -0.002 0.000 1.177 831 A CA -0.486 51.557 52.037 0.010 0.000 0.797 831 A CB -0.188 18.808 19.000 -0.007 0.000 1.094 831 A HN -0.773 7.244 8.150 -0.046 0.106 0.474 832 G N 3.034 111.840 108.800 0.010 0.000 2.412 832 G HA2 -0.299 3.666 3.960 0.009 0.000 0.297 832 G HA3 -0.299 3.662 3.960 0.003 0.000 0.297 832 G C -0.088 174.807 174.900 -0.008 0.000 0.965 832 G CA 1.196 46.298 45.100 0.004 0.000 1.134 832 G HN 0.395 8.699 8.290 0.024 0.000 0.511 833 V N -1.815 118.090 119.914 -0.015 0.000 2.591 833 V HA -0.234 3.868 4.120 -0.030 0.000 0.249 833 V C -0.207 175.877 176.094 -0.017 0.000 1.053 833 V CA 1.333 63.616 62.300 -0.027 0.000 1.068 833 V CB 0.619 32.411 31.823 -0.052 0.000 0.689 833 V HN 0.220 8.404 8.190 -0.010 0.000 0.462 834 S N -0.856 114.840 115.700 -0.007 0.000 2.651 834 S HA 0.161 4.628 4.470 -0.005 0.000 0.279 834 S C 0.065 174.667 174.600 0.002 0.000 1.148 834 S CA -0.660 57.539 58.200 -0.003 0.000 0.837 834 S CB 2.195 65.394 63.200 -0.001 0.000 1.138 834 S HN -0.587 7.722 8.310 -0.003 0.000 0.478 835 G N -0.561 108.241 108.800 0.003 0.000 2.531 835 G HA2 0.375 4.338 3.960 0.005 0.000 0.281 835 G HA3 0.375 4.337 3.960 0.003 0.000 0.281 835 G C -1.726 173.178 174.900 0.007 0.000 1.382 835 G CA -1.563 43.540 45.100 0.004 0.000 1.045 835 G HN 0.257 8.547 8.290 0.001 0.000 0.533 836 P HA 0.012 4.437 4.420 0.009 0.000 0.266 836 P C -0.926 176.378 177.300 0.007 0.000 1.419 836 P CA 0.061 63.165 63.100 0.007 0.000 1.112 836 P CB -0.655 31.048 31.700 0.006 0.000 1.438 837 S N 5.238 120.943 115.700 0.008 0.000 2.699 837 S HA 0.089 4.563 4.470 0.006 0.000 0.251 837 S C -0.765 173.840 174.600 0.008 0.000 1.179 837 S CA 0.631 58.836 58.200 0.008 0.000 1.200 837 S CB -0.324 62.881 63.200 0.008 0.000 0.848 837 S HN 0.282 8.598 8.310 0.010 0.000 0.472 838 S N -0.674 115.030 115.700 0.007 0.000 2.615 838 S HA 0.318 4.793 4.470 0.007 0.000 0.268 838 S C -1.797 172.807 174.600 0.006 0.000 1.146 838 S CA -0.157 58.047 58.200 0.007 0.000 0.818 838 S CB 1.288 64.493 63.200 0.009 0.000 1.111 838 S HN -0.582 7.625 8.310 0.007 0.107 0.465 839 G N 0.000 108.803 108.800 0.006 0.000 0.000 839 G HA2 0.000 nan 3.960 nan 0.000 0.000 839 G HA3 0.000 3.963 3.960 0.005 0.000 0.000 839 G CA 0.000 45.103 45.100 0.005 0.000 0.000 839 G HN 0.000 8.294 8.290 0.006 0.000 0.000