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 1vpz_1_B DATA FIRST_RESID -2 DATA SEQUENCE HHHXLILTRR VGETLXVGDD VTVTVLGVKG NQVRIGVNAP KEVAVHREEI DATA SEQUENCE YQRIQK 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 -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.120 175.328 -0.346 0.000 0.993 -2 H CA 0.000 55.964 56.048 -0.139 0.000 1.023 -2 H CB 0.000 29.701 29.762 -0.101 0.000 1.292 -1 H N 0.304 119.433 119.070 0.097 0.000 2.980 -1 H HA 0.571 5.126 4.556 -0.000 0.000 0.367 -1 H C -0.428 175.002 175.328 0.170 0.000 1.206 -1 H CA -0.744 55.382 56.048 0.130 0.000 1.126 -1 H CB 1.894 31.708 29.762 0.086 0.000 1.838 -1 H HN 0.794 nan 8.280 nan 0.000 0.552 3 I N 5.476 126.022 120.570 -0.040 0.000 2.418 3 I HA 0.655 4.825 4.170 0.000 0.000 0.287 3 I C -0.668 175.435 176.117 -0.023 0.000 1.008 3 I CA -0.654 60.628 61.300 -0.030 0.000 1.104 3 I CB 1.679 39.666 38.000 -0.023 0.000 1.264 3 I HN 0.528 nan 8.210 nan 0.000 0.438 4 L N 3.016 124.226 121.223 -0.021 0.000 2.397 4 L HA 0.795 5.135 4.340 0.000 0.000 0.251 4 L C -0.537 176.326 176.870 -0.013 0.000 1.064 4 L CA -0.573 54.258 54.840 -0.015 0.000 0.859 4 L CB 1.834 43.884 42.059 -0.015 0.000 1.468 4 L HN 0.216 nan 8.230 nan 0.000 0.411 5 T N 0.765 115.313 114.554 -0.010 0.000 2.829 5 T HA 0.700 5.050 4.350 0.000 0.000 0.280 5 T C -0.683 174.013 174.700 -0.007 0.000 0.999 5 T CA -0.638 61.458 62.100 -0.008 0.000 0.983 5 T CB 1.131 69.996 68.868 -0.006 0.000 0.968 5 T HN 0.429 nan 8.240 nan 0.000 0.446 6 R N 2.558 123.054 120.500 -0.007 0.000 2.575 6 R HA 0.457 4.797 4.340 0.000 0.000 0.293 6 R C -0.183 176.114 176.300 -0.005 0.000 0.983 6 R CA -0.773 55.324 56.100 -0.005 0.000 0.887 6 R CB 2.250 32.546 30.300 -0.006 0.000 1.184 6 R HN 0.585 nan 8.270 nan 0.000 0.445 7 R N 0.587 121.085 120.500 -0.004 0.000 2.577 7 R HA 0.304 4.644 4.340 0.000 0.000 0.269 7 R C 0.087 176.385 176.300 -0.003 0.000 1.084 7 R CA -0.837 55.261 56.100 -0.003 0.000 1.163 7 R CB 0.682 30.980 30.300 -0.002 0.000 1.100 7 R HN 0.192 nan 8.270 nan 0.000 0.547 8 V N 1.841 121.753 119.914 -0.003 0.000 2.539 8 V HA 0.037 4.157 4.120 0.000 0.000 0.300 8 V C 1.401 177.494 176.094 -0.002 0.000 1.019 8 V CA 2.049 64.347 62.300 -0.002 0.000 1.160 8 V CB 0.386 32.208 31.823 -0.002 0.000 0.901 8 V HN 1.165 nan 8.190 nan 0.000 0.481 9 G N 3.805 112.603 108.800 -0.002 0.000 2.218 9 G HA2 -0.160 3.800 3.960 0.000 0.000 0.216 9 G HA3 -0.160 3.800 3.960 0.000 0.000 0.216 9 G C 0.027 174.926 174.900 -0.002 0.000 0.994 9 G CA 0.049 45.148 45.100 -0.002 0.000 0.637 9 G HN 0.631 nan 8.290 nan 0.000 0.505 10 E N 0.287 120.486 120.200 -0.002 0.000 2.227 10 E HA 0.669 5.019 4.350 0.000 0.000 0.268 10 E C -0.617 175.981 176.600 -0.003 0.000 0.990 10 E CA -0.313 56.086 56.400 -0.002 0.000 0.856 10 E CB 1.590 31.288 29.700 -0.003 0.000 1.159 10 E HN 0.087 nan 8.360 nan 0.000 0.401 11 T N 1.393 115.946 114.554 -0.003 0.000 2.893 11 T HA 0.473 4.823 4.350 0.000 0.000 0.293 11 T C -0.783 173.915 174.700 -0.003 0.000 1.027 11 T CA -0.703 61.395 62.100 -0.003 0.000 0.988 11 T CB 0.823 69.690 68.868 -0.002 0.000 1.043 11 T HN 0.403 nan 8.240 nan 0.000 0.461 15 G N 4.323 113.143 108.800 0.034 0.000 2.566 15 G HA2 -0.232 3.728 3.960 0.000 0.000 0.280 15 G HA3 -0.232 3.728 3.960 0.000 0.000 0.280 15 G C 0.223 175.134 174.900 0.018 0.000 1.225 15 G CA 0.860 45.976 45.100 0.027 0.000 0.966 15 G HN 0.668 nan 8.290 nan 0.000 0.560 16 D N 0.620 121.028 120.400 0.013 0.000 2.407 16 D HA 0.170 4.810 4.640 0.000 0.000 0.208 16 D C 0.675 176.979 176.300 0.006 0.000 1.083 16 D CA 0.476 54.482 54.000 0.009 0.000 0.844 16 D CB 0.385 41.189 40.800 0.007 0.000 0.967 16 D HN 0.407 nan 8.370 nan 0.000 0.506 17 D N 0.326 120.729 120.400 0.006 0.000 2.539 17 D HA 0.120 4.760 4.640 0.000 0.000 0.232 17 D C -0.091 176.210 176.300 0.002 0.000 1.256 17 D CA 0.151 54.153 54.000 0.003 0.000 0.810 17 D CB 2.376 43.178 40.800 0.003 0.000 1.090 17 D HN -0.078 nan 8.370 nan 0.000 0.519 18 V N 1.010 120.926 119.914 0.003 0.000 2.841 18 V HA 0.520 4.640 4.120 0.000 0.000 0.310 18 V C -0.100 175.994 176.094 0.001 0.000 1.090 18 V CA -0.636 61.664 62.300 0.000 0.000 0.930 18 V CB 2.319 34.142 31.823 0.001 0.000 1.014 18 V HN 0.147 nan 8.190 nan 0.000 0.425 19 T N 0.835 115.388 114.554 -0.002 0.000 2.900 19 T HA 0.852 5.203 4.350 0.000 0.000 0.295 19 T C -1.146 173.551 174.700 -0.005 0.000 1.044 19 T CA -0.763 61.335 62.100 -0.002 0.000 0.995 19 T CB 1.913 70.779 68.868 -0.002 0.000 1.072 19 T HN 0.384 nan 8.240 nan 0.000 0.473 20 V N 2.127 122.038 119.914 -0.005 0.000 2.531 20 V HA 0.681 4.801 4.120 0.000 0.000 0.301 20 V C -0.249 175.842 176.094 -0.006 0.000 1.034 20 V CA -0.616 61.680 62.300 -0.007 0.000 0.865 20 V CB 2.056 33.874 31.823 -0.008 0.000 0.995 20 V HN 1.183 nan 8.190 nan 0.000 0.424 21 T N 3.494 118.045 114.554 -0.006 0.000 2.848 21 T HA 0.489 4.839 4.350 0.000 0.000 0.285 21 T C -0.386 174.312 174.700 -0.005 0.000 0.995 21 T CA -0.459 61.638 62.100 -0.005 0.000 0.970 21 T CB 1.870 70.735 68.868 -0.004 0.000 0.976 21 T HN 0.332 nan 8.240 nan 0.000 0.441 22 V N 4.947 124.859 119.914 -0.004 0.000 2.470 22 V HA 0.202 4.322 4.120 0.000 0.000 0.276 22 V C 0.920 177.012 176.094 -0.003 0.000 1.040 22 V CA 0.059 62.356 62.300 -0.004 0.000 1.008 22 V CB 0.539 32.360 31.823 -0.004 0.000 0.990 22 V HN 0.826 nan 8.190 nan 0.000 0.477 23 L N 3.992 125.213 121.223 -0.003 0.000 2.609 23 L HA 0.553 4.893 4.340 0.000 0.000 0.230 23 L C 0.964 177.833 176.870 -0.002 0.000 1.087 23 L CA 0.552 55.391 54.840 -0.002 0.000 0.874 23 L CB 0.430 42.487 42.059 -0.002 0.000 1.114 23 L HN 0.821 nan 8.230 nan 0.000 0.488 24 G N -0.607 108.192 108.800 -0.002 0.000 2.387 24 G HA2 0.470 4.430 3.960 0.000 0.000 0.294 24 G HA3 0.470 4.430 3.960 0.000 0.000 0.294 24 G C -2.069 172.830 174.900 -0.002 0.000 1.509 24 G CA -0.396 44.703 45.100 -0.002 0.000 0.806 24 G HN -0.322 nan 8.290 nan 0.000 0.546 25 V N 0.016 119.929 119.914 -0.001 0.000 2.623 25 V HA 0.860 4.980 4.120 0.000 0.000 0.304 25 V C -0.103 175.991 176.094 -0.001 0.000 1.054 25 V CA -0.281 62.018 62.300 -0.001 0.000 0.882 25 V CB 1.453 33.275 31.823 -0.002 0.000 1.002 25 V HN 1.406 nan 8.190 nan 0.000 0.424 26 K N 2.612 123.011 120.400 -0.001 0.000 2.604 26 K HA 0.780 5.100 4.320 0.000 0.000 0.247 26 K C 0.734 177.333 176.600 -0.000 0.000 0.956 26 K CA 0.403 56.690 56.287 -0.000 0.000 0.896 26 K CB 1.100 33.599 32.500 -0.000 0.000 1.131 26 K HN 1.974 nan 8.250 nan 0.000 0.440 27 G N 2.294 111.093 108.800 -0.001 0.000 2.634 27 G HA2 -0.404 3.556 3.960 0.000 0.000 0.318 27 G HA3 -0.404 3.556 3.960 0.000 0.000 0.318 27 G C 0.859 175.758 174.900 -0.001 0.000 1.207 27 G CA 1.225 46.325 45.100 -0.001 0.000 0.987 27 G HN 1.646 nan 8.290 nan 0.000 0.547 28 N N 1.712 120.412 118.700 -0.001 0.000 2.270 28 N HA 0.140 4.880 4.740 0.000 0.000 0.198 28 N C 0.656 176.165 175.510 -0.001 0.000 1.117 28 N CA 0.827 53.876 53.050 -0.001 0.000 0.845 28 N CB 0.142 38.629 38.487 -0.001 0.000 0.980 28 N HN 0.820 nan 8.380 nan 0.000 0.486 29 Q N 0.244 120.044 119.800 -0.000 0.000 2.241 29 Q HA 0.547 4.887 4.340 0.000 0.000 0.254 29 Q C -0.982 175.017 176.000 -0.001 0.000 0.917 29 Q CA -0.759 55.044 55.803 0.000 0.000 0.919 29 Q CB 2.627 31.366 28.738 0.001 0.000 1.237 29 Q HN -0.067 nan 8.270 nan 0.000 0.434 30 V N 2.598 122.512 119.914 -0.001 0.000 2.448 30 V HA 0.393 4.514 4.120 0.000 0.000 0.295 30 V C -0.373 175.720 176.094 -0.001 0.000 1.025 30 V CA -0.832 61.468 62.300 -0.002 0.000 0.859 30 V CB 1.601 33.422 31.823 -0.003 0.000 0.988 30 V HN 0.606 nan 8.190 nan 0.000 0.431 31 R N 4.031 124.530 120.500 -0.001 0.000 2.297 31 R HA 0.723 5.063 4.340 0.000 0.000 0.308 31 R C -1.049 175.249 176.300 -0.002 0.000 1.029 31 R CA 0.035 56.134 56.100 -0.001 0.000 0.929 31 R CB 0.702 31.002 30.300 -0.001 0.000 1.046 31 R HN 0.701 nan 8.270 nan 0.000 0.461 32 I N 1.987 122.555 120.570 -0.003 0.000 2.730 32 I HA 0.518 4.688 4.170 0.000 0.000 0.298 32 I C 0.055 176.169 176.117 -0.005 0.000 1.089 32 I CA -0.936 60.361 61.300 -0.004 0.000 1.041 32 I CB 2.671 40.668 38.000 -0.005 0.000 1.235 32 I HN 0.720 nan 8.210 nan 0.000 0.423 33 G N 3.951 112.747 108.800 -0.006 0.000 2.513 33 G HA2 0.660 4.620 3.960 0.000 0.000 0.317 33 G HA3 0.660 4.620 3.960 0.000 0.000 0.317 33 G C -1.394 173.501 174.900 -0.008 0.000 1.277 33 G CA -0.418 44.678 45.100 -0.007 0.000 0.955 33 G HN 0.309 nan 8.290 nan 0.000 0.484 34 V N 2.931 122.838 119.914 -0.011 0.000 2.409 34 V HA 0.395 4.515 4.120 0.000 0.000 0.291 34 V C -0.418 175.668 176.094 -0.014 0.000 1.020 34 V CA -1.137 61.155 62.300 -0.013 0.000 0.848 34 V CB 1.517 33.328 31.823 -0.019 0.000 0.990 34 V HN 0.706 nan 8.190 nan 0.000 0.430 35 N N 3.283 121.977 118.700 -0.011 0.000 2.400 35 N HA 0.816 5.556 4.740 0.000 0.000 0.288 35 N C -0.484 175.019 175.510 -0.011 0.000 1.024 35 N CA -0.145 52.899 53.050 -0.010 0.000 0.894 35 N CB 2.534 41.017 38.487 -0.007 0.000 1.173 35 N HN 0.857 nan 8.380 nan 0.000 0.487 36 A N 2.579 125.391 122.820 -0.013 0.000 2.612 36 A HA 0.605 4.925 4.320 0.000 0.000 0.293 36 A C -2.799 174.778 177.584 -0.012 0.000 1.075 36 A CA -1.032 50.997 52.037 -0.013 0.000 0.680 36 A CB 0.808 19.795 19.000 -0.020 0.000 1.279 36 A HN 0.366 nan 8.150 nan 0.000 0.411 37 P HA 0.401 nan 4.420 nan 0.000 0.269 37 P C 1.247 178.541 177.300 -0.009 0.000 1.215 37 P CA 0.470 63.566 63.100 -0.006 0.000 0.780 37 P CB 0.596 32.295 31.700 -0.002 0.000 0.898 38 K N 2.402 122.798 120.400 -0.007 0.000 2.127 38 K HA -0.210 4.110 4.320 0.000 0.000 0.208 38 K C 1.404 178.000 176.600 -0.006 0.000 1.047 38 K CA 2.136 58.419 56.287 -0.008 0.000 0.927 38 K CB -1.308 31.190 32.500 -0.004 0.000 0.716 38 K HN 0.821 nan 8.250 nan 0.000 0.450 39 E N 0.100 120.299 120.200 -0.001 0.000 2.494 39 E HA 0.050 4.400 4.350 0.000 0.000 0.193 39 E C -0.539 176.065 176.600 0.007 0.000 1.074 39 E CA 0.212 56.615 56.400 0.005 0.000 0.867 39 E CB -0.161 29.544 29.700 0.008 0.000 0.924 39 E HN 0.242 nan 8.360 nan 0.000 0.502 40 V N 1.812 121.724 119.914 -0.003 0.000 2.350 40 V HA 0.481 4.601 4.120 0.000 0.000 0.285 40 V C 0.196 176.267 176.094 -0.037 0.000 1.014 40 V CA -0.709 61.588 62.300 -0.005 0.000 0.831 40 V CB 1.167 32.986 31.823 -0.006 0.000 1.000 40 V HN 0.344 nan 8.190 nan 0.000 0.433 41 A N 5.049 127.843 122.820 -0.045 0.000 2.371 41 A HA 0.734 5.054 4.320 0.000 0.000 0.257 41 A C -0.360 177.032 177.584 -0.320 0.000 1.089 41 A CA -0.260 51.667 52.037 -0.183 0.000 0.794 41 A CB 0.836 19.746 19.000 -0.150 0.000 1.029 41 A HN 0.691 nan 8.150 nan 0.000 0.488 42 V N 4.346 123.996 119.914 -0.440 0.000 2.483 42 V HA 0.415 4.535 4.120 0.000 0.000 0.297 42 V C -0.559 175.286 176.094 -0.416 0.000 1.027 42 V CA -0.534 61.577 62.300 -0.315 0.000 0.855 42 V CB 1.295 33.032 31.823 -0.143 0.000 0.995 42 V HN 0.983 nan 8.190 nan 0.000 0.424 43 H N 3.348 122.415 119.070 -0.004 0.000 2.747 43 H HA 0.562 5.118 4.556 0.000 0.000 0.371 43 H C -0.482 174.854 175.328 0.013 0.000 1.161 43 H CA -0.910 55.156 56.048 0.030 0.000 1.167 43 H CB 2.168 31.964 29.762 0.056 0.000 1.732 43 H HN 0.486 nan 8.280 nan 0.000 0.544 44 R N 1.005 121.605 120.500 0.167 0.000 2.390 44 R HA 0.023 4.364 4.340 0.000 0.000 0.291 44 R C 1.329 177.707 176.300 0.129 0.000 1.070 44 R CA -0.237 55.927 56.100 0.106 0.000 1.014 44 R CB 1.438 31.785 30.300 0.078 0.000 1.007 44 R HN 0.751 nan 8.270 nan 0.000 0.466 45 E N 2.960 123.204 120.200 0.074 0.000 2.077 45 E HA -0.239 4.111 4.350 0.000 0.000 0.193 45 E C 1.395 178.058 176.600 0.104 0.000 0.989 45 E CA 1.434 57.872 56.400 0.064 0.000 0.800 45 E CB 0.280 29.989 29.700 0.015 0.000 0.746 45 E HN 0.649 nan 8.360 nan 0.000 0.452 46 E N 0.789 121.033 120.200 0.073 0.000 2.204 46 E HA -0.197 4.153 4.350 0.000 0.000 0.195 46 E C 1.982 178.622 176.600 0.067 0.000 0.990 46 E CA 0.788 57.225 56.400 0.061 0.000 0.821 46 E CB -0.185 29.538 29.700 0.039 0.000 0.750 46 E HN 0.334 nan 8.360 nan 0.000 0.477 47 I N 0.522 121.146 120.570 0.091 0.000 2.339 47 I HA -0.159 4.011 4.170 0.000 0.000 0.245 47 I C 2.518 178.694 176.117 0.099 0.000 1.096 47 I CA 0.769 62.122 61.300 0.087 0.000 1.408 47 I CB -1.500 36.560 38.000 0.100 0.000 1.092 47 I HN 0.061 nan 8.210 nan 0.000 0.423 48 Y N 2.255 122.550 120.300 -0.009 0.000 2.193 48 Y HA -0.294 4.256 4.550 0.000 0.000 0.285 48 Y C 2.700 178.550 175.900 -0.084 0.000 1.166 48 Y CA 1.920 59.959 58.100 -0.102 0.000 1.181 48 Y CB -0.250 38.070 38.460 -0.234 0.000 0.976 48 Y HN 0.251 nan 8.280 nan 0.000 0.520 49 Q N -0.457 119.413 119.800 0.117 0.000 2.226 49 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 49 Q C 2.287 178.255 176.000 -0.054 0.000 0.975 49 Q CA 1.405 57.224 55.803 0.027 0.000 0.866 49 Q CB -0.091 28.688 28.738 0.068 0.000 0.915 49 Q HN 0.516 nan 8.270 nan 0.000 0.440 50 R N 0.084 120.560 120.500 -0.040 0.000 2.062 50 R HA -0.023 4.317 4.340 0.000 0.000 0.226 50 R C 2.234 178.484 176.300 -0.083 0.000 1.125 50 R CA 0.880 56.953 56.100 -0.046 0.000 0.966 50 R CB -0.201 30.089 30.300 -0.017 0.000 0.861 50 R HN 0.219 nan 8.270 nan 0.000 0.433 51 I N 1.256 121.755 120.570 -0.118 0.000 2.151 51 I HA -0.339 3.831 4.170 0.000 0.000 0.243 51 I C 2.246 178.243 176.117 -0.200 0.000 1.080 51 I CA 1.312 62.520 61.300 -0.153 0.000 1.339 51 I CB -0.231 37.657 38.000 -0.187 0.000 1.039 51 I HN 0.164 nan 8.210 nan 0.000 0.409 52 Q N 1.109 120.732 119.800 -0.294 0.000 2.297 52 Q HA -0.107 4.233 4.340 0.000 0.000 0.208 52 Q C 0.658 176.580 176.000 -0.130 0.000 0.981 52 Q CA 1.235 56.889 55.803 -0.249 0.000 0.876 52 Q CB -0.288 28.280 28.738 -0.282 0.000 0.921 52 Q HN 0.566 nan 8.270 nan 0.000 0.446 53 K N 0.000 120.341 120.400 -0.098 0.000 0.000 53 K HA 0.000 4.320 4.320 0.000 0.000 0.000 53 K CA 0.000 56.250 56.287 -0.062 0.000 0.000 53 K CB 0.000 32.473 32.500 -0.044 0.000 0.000 53 K HN 0.000 nan 8.250 nan 0.000 0.000