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 1baz_1_A DATA FIRST_RESID 5 DATA SEQUENCE SKMPQVNLRW PREVLDLVRK VAEENGRSVN SEIYQRVMES FKKEGRIGA 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.594 174.600 -0.010 0.000 1.055 5 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 5 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 6 K N 1.570 121.963 120.400 -0.012 0.000 2.439 6 K HA 0.319 4.639 4.320 0.000 0.000 0.197 6 K C 0.181 176.773 176.600 -0.012 0.000 1.041 6 K CA 0.625 56.906 56.287 -0.010 0.000 0.970 6 K CB -0.222 32.272 32.500 -0.010 0.000 0.773 6 K HN 0.570 nan 8.250 nan 0.000 0.479 7 M N 2.411 122.000 119.600 -0.019 0.000 2.066 7 M HA 0.214 4.694 4.480 0.000 0.000 0.264 7 M C -2.169 174.118 176.300 -0.022 0.000 0.886 7 M CA -1.321 53.964 55.300 -0.026 0.000 0.810 7 M CB 1.385 33.958 32.600 -0.045 0.000 1.451 7 M HN -0.169 nan 8.290 nan 0.000 0.373 8 P HA 0.209 nan 4.420 nan 0.000 0.275 8 P C -1.138 176.152 177.300 -0.016 0.000 1.270 8 P CA -0.213 62.880 63.100 -0.011 0.000 0.791 8 P CB 1.023 32.721 31.700 -0.003 0.000 1.089 9 Q N -0.902 118.888 119.800 -0.016 0.000 2.387 9 Q HA 0.641 4.981 4.340 0.000 0.000 0.273 9 Q C -1.888 174.100 176.000 -0.021 0.000 1.089 9 Q CA -0.930 54.858 55.803 -0.024 0.000 0.824 9 Q CB 2.127 30.848 28.738 -0.028 0.000 1.367 9 Q HN 0.284 nan 8.270 nan 0.000 0.443 10 V N 3.119 123.013 119.914 -0.032 0.000 2.808 10 V HA 0.505 4.625 4.120 0.000 0.000 0.308 10 V C -1.722 174.333 176.094 -0.065 0.000 1.099 10 V CA -0.658 61.620 62.300 -0.035 0.000 0.920 10 V CB 2.391 34.202 31.823 -0.020 0.000 1.014 10 V HN 0.933 nan 8.190 nan 0.000 0.425 11 N N 5.947 124.611 118.700 -0.061 0.000 2.419 11 N HA 0.578 5.318 4.740 0.000 0.000 0.277 11 N C -1.135 174.313 175.510 -0.104 0.000 1.006 11 N CA -0.288 52.712 53.050 -0.082 0.000 0.923 11 N CB 1.976 40.432 38.487 -0.051 0.000 1.140 11 N HN 0.542 nan 8.380 nan 0.000 0.488 12 L N 1.681 122.787 121.223 -0.195 0.000 2.334 12 L HA 0.554 4.894 4.340 0.000 0.000 0.273 12 L C 0.197 176.962 176.870 -0.174 0.000 1.013 12 L CA -0.882 53.797 54.840 -0.268 0.000 0.816 12 L CB 1.643 43.254 42.059 -0.747 0.000 1.278 12 L HN 0.240 nan 8.230 nan 0.000 0.431 13 R N 1.178 121.677 120.500 -0.000 0.000 2.371 13 R HA 0.431 4.771 4.340 0.000 0.000 0.312 13 R C -1.817 174.683 176.300 0.333 0.000 0.980 13 R CA -0.218 55.942 56.100 0.099 0.000 0.867 13 R CB 0.688 31.043 30.300 0.092 0.000 1.163 13 R HN 0.363 nan 8.270 nan 0.000 0.492 14 W N 3.843 125.146 121.300 0.004 0.000 2.799 14 W HA 0.495 5.155 4.660 -0.000 0.000 0.349 14 W C -1.938 174.582 176.519 0.002 0.000 1.100 14 W CA -2.553 54.794 57.345 0.003 0.000 1.174 14 W CB 0.810 30.272 29.460 0.003 0.000 1.427 14 W HN 0.453 nan 8.180 nan 0.000 0.547 15 P HA 0.128 nan 4.420 nan 0.000 0.268 15 P C 1.001 178.361 177.300 0.100 0.000 1.204 15 P CA -0.132 63.015 63.100 0.078 0.000 0.768 15 P CB 0.694 32.388 31.700 -0.010 0.000 0.842 16 R N 2.037 122.582 120.500 0.076 0.000 2.127 16 R HA -0.195 4.145 4.340 0.000 0.000 0.238 16 R C 0.960 177.294 176.300 0.056 0.000 1.134 16 R CA 1.489 57.632 56.100 0.071 0.000 0.975 16 R CB -0.544 29.785 30.300 0.048 0.000 0.865 16 R HN 0.315 nan 8.270 nan 0.000 0.447 17 E N 1.050 121.270 120.200 0.033 0.000 2.077 17 E HA -0.109 4.241 4.350 0.000 0.000 0.193 17 E C 2.043 178.654 176.600 0.018 0.000 0.989 17 E CA 1.559 57.969 56.400 0.016 0.000 0.800 17 E CB -0.059 29.639 29.700 -0.004 0.000 0.746 17 E HN 0.148 nan 8.360 nan 0.000 0.452 18 V N 0.617 120.539 119.914 0.013 0.000 2.453 18 V HA -0.180 3.940 4.120 0.000 0.000 0.247 18 V C 2.145 178.304 176.094 0.109 0.000 1.048 18 V CA 1.228 63.530 62.300 0.003 0.000 1.049 18 V CB -0.364 31.384 31.823 -0.125 0.000 0.672 18 V HN 0.246 nan 8.190 nan 0.000 0.457 19 L N -0.252 121.071 121.223 0.167 0.000 2.093 19 L HA -0.156 4.184 4.340 0.000 0.000 0.208 19 L C 2.306 179.239 176.870 0.104 0.000 1.085 19 L CA 1.347 56.297 54.840 0.182 0.000 0.755 19 L CB -0.622 41.535 42.059 0.163 0.000 0.904 19 L HN 0.320 nan 8.230 nan 0.000 0.435 20 D N -0.087 120.356 120.400 0.072 0.000 2.144 20 D HA -0.187 4.453 4.640 0.000 0.000 0.199 20 D C 1.994 178.320 176.300 0.043 0.000 0.984 20 D CA 1.008 55.036 54.000 0.047 0.000 0.834 20 D CB -0.066 40.754 40.800 0.033 0.000 0.955 20 D HN 0.137 nan 8.370 nan 0.000 0.465 21 L N 0.263 121.512 121.223 0.044 0.000 2.027 21 L HA -0.104 4.236 4.340 0.000 0.000 0.206 21 L C 2.108 179.007 176.870 0.049 0.000 1.074 21 L CA 1.309 56.170 54.840 0.034 0.000 0.745 21 L CB -0.422 41.648 42.059 0.018 0.000 0.898 21 L HN -0.118 nan 8.230 nan 0.000 0.433 22 V N 0.135 120.097 119.914 0.080 0.000 2.358 22 V HA -0.242 3.878 4.120 0.000 0.000 0.246 22 V C 2.770 178.904 176.094 0.066 0.000 1.047 22 V CA 1.994 64.349 62.300 0.093 0.000 1.035 22 V CB -0.835 31.086 31.823 0.163 0.000 0.658 22 V HN 0.533 nan 8.190 nan 0.000 0.452 23 R N 0.475 121.012 120.500 0.061 0.000 2.091 23 R HA -0.258 4.082 4.340 0.000 0.000 0.238 23 R C 2.335 178.654 176.300 0.032 0.000 1.136 23 R CA 2.138 58.263 56.100 0.042 0.000 0.959 23 R CB -0.192 30.131 30.300 0.039 0.000 0.856 23 R HN 0.407 nan 8.270 nan 0.000 0.437 24 K N 0.266 120.685 120.400 0.031 0.000 2.002 24 K HA -0.115 4.205 4.320 0.000 0.000 0.209 24 K C 1.945 178.559 176.600 0.022 0.000 1.048 24 K CA 1.892 58.193 56.287 0.023 0.000 0.930 24 K CB -0.249 32.263 32.500 0.020 0.000 0.714 24 K HN 0.232 nan 8.250 nan 0.000 0.438 25 V N -1.602 118.328 119.914 0.026 0.000 2.809 25 V HA 0.033 4.153 4.120 0.000 0.000 0.256 25 V C 2.049 178.159 176.094 0.026 0.000 1.080 25 V CA 1.471 63.785 62.300 0.024 0.000 1.102 25 V CB -0.841 30.996 31.823 0.024 0.000 0.705 25 V HN 0.286 nan 8.190 nan 0.000 0.475 26 A N 0.653 123.492 122.820 0.031 0.000 1.873 26 A HA -0.157 4.163 4.320 0.000 0.000 0.215 26 A C 2.181 179.778 177.584 0.022 0.000 1.186 26 A CA 1.803 53.858 52.037 0.030 0.000 0.616 26 A CB -0.610 18.409 19.000 0.032 0.000 0.823 26 A HN 0.634 nan 8.150 nan 0.000 0.442 27 E N -0.238 119.973 120.200 0.020 0.000 2.085 27 E HA -0.232 4.118 4.350 0.000 0.000 0.194 27 E C 2.001 178.610 176.600 0.014 0.000 0.994 27 E CA 1.458 57.867 56.400 0.015 0.000 0.801 27 E CB -0.230 29.479 29.700 0.013 0.000 0.743 27 E HN 0.743 nan 8.360 nan 0.000 0.453 28 E N 0.764 120.973 120.200 0.015 0.000 2.058 28 E HA -0.178 4.172 4.350 0.000 0.000 0.194 28 E C 1.308 177.916 176.600 0.013 0.000 0.997 28 E CA 1.291 57.699 56.400 0.013 0.000 0.801 28 E CB -0.153 29.554 29.700 0.012 0.000 0.746 28 E HN 0.265 nan 8.360 nan 0.000 0.450 29 N N -0.354 118.356 118.700 0.016 0.000 2.449 29 N HA 0.079 4.819 4.740 0.000 0.000 0.191 29 N C 0.307 175.828 175.510 0.018 0.000 1.161 29 N CA 0.360 53.420 53.050 0.018 0.000 0.863 29 N CB 0.810 39.310 38.487 0.022 0.000 0.980 29 N HN 0.169 nan 8.380 nan 0.000 0.458 30 G N 1.142 109.951 108.800 0.015 0.000 2.338 30 G HA2 -0.335 3.625 3.960 0.000 0.000 0.296 30 G HA3 -0.335 3.625 3.960 0.000 0.000 0.296 30 G C -0.124 174.785 174.900 0.015 0.000 1.040 30 G CA 0.276 45.384 45.100 0.013 0.000 1.004 30 G HN 0.349 nan 8.290 nan 0.000 0.509 31 R N -0.751 119.760 120.500 0.018 0.000 2.912 31 R HA 0.726 5.066 4.340 0.000 0.000 0.262 31 R C 0.597 176.907 176.300 0.016 0.000 1.057 31 R CA -0.240 55.872 56.100 0.020 0.000 0.981 31 R CB 1.309 31.628 30.300 0.031 0.000 1.201 31 R HN 0.402 nan 8.270 nan 0.000 0.484 32 S N -0.587 115.120 115.700 0.012 0.000 2.645 32 S HA 0.131 4.601 4.470 0.000 0.000 0.266 32 S C 1.254 175.861 174.600 0.013 0.000 1.258 32 S CA -0.895 57.308 58.200 0.005 0.000 0.990 32 S CB 1.211 64.406 63.200 -0.007 0.000 0.967 32 S HN 0.310 nan 8.310 nan 0.000 0.556 33 V N 1.631 121.550 119.914 0.007 0.000 2.295 33 V HA -0.192 3.928 4.120 0.000 0.000 0.246 33 V C 2.775 178.872 176.094 0.005 0.000 1.049 33 V CA 2.459 64.766 62.300 0.011 0.000 1.024 33 V CB -1.447 30.376 31.823 -0.000 0.000 0.648 33 V HN 0.989 nan 8.190 nan 0.000 0.447 34 N N 0.071 118.762 118.700 -0.016 0.000 2.094 34 N HA -0.213 4.527 4.740 0.000 0.000 0.191 34 N C 2.049 177.574 175.510 0.025 0.000 1.023 34 N CA 2.093 55.130 53.050 -0.021 0.000 0.857 34 N CB -0.369 38.090 38.487 -0.047 0.000 1.013 34 N HN 0.396 nan 8.380 nan 0.000 0.426 35 S N -0.515 115.201 115.700 0.027 0.000 2.368 35 S HA -0.113 4.357 4.470 0.000 0.000 0.224 35 S C 1.802 176.477 174.600 0.125 0.000 1.029 35 S CA 1.319 59.561 58.200 0.071 0.000 0.988 35 S CB -0.538 62.684 63.200 0.036 0.000 0.838 35 S HN 0.451 nan 8.310 nan 0.000 0.462 36 E N 1.242 121.491 120.200 0.081 0.000 2.051 36 E HA -0.067 4.283 4.350 0.000 0.000 0.192 36 E C 1.827 178.480 176.600 0.088 0.000 0.991 36 E CA 1.642 58.088 56.400 0.076 0.000 0.799 36 E CB -0.526 29.209 29.700 0.059 0.000 0.748 36 E HN 0.681 nan 8.360 nan 0.000 0.449 37 I N -0.178 120.448 120.570 0.094 0.000 2.226 37 I HA -0.261 3.909 4.170 0.000 0.000 0.245 37 I C 2.147 178.332 176.117 0.113 0.000 1.100 37 I CA 1.320 62.681 61.300 0.100 0.000 1.374 37 I CB -0.418 37.614 38.000 0.053 0.000 1.057 37 I HN 0.214 nan 8.210 nan 0.000 0.413 38 Y N 1.883 122.187 120.300 0.007 0.000 2.128 38 Y HA -0.303 4.247 4.550 0.000 0.000 0.284 38 Y C 2.718 178.629 175.900 0.018 0.000 1.154 38 Y CA 1.670 59.779 58.100 0.015 0.000 1.149 38 Y CB -0.226 38.242 38.460 0.014 0.000 0.976 38 Y HN 0.144 nan 8.280 nan 0.000 0.505 39 Q N 0.422 120.252 119.800 0.051 0.000 2.084 39 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 39 Q C 2.335 178.277 176.000 -0.097 0.000 0.978 39 Q CA 1.809 57.579 55.803 -0.056 0.000 0.844 39 Q CB -0.396 28.367 28.738 0.041 0.000 0.898 39 Q HN 0.576 nan 8.270 nan 0.000 0.426 40 R N -0.232 120.238 120.500 -0.050 0.000 2.075 40 R HA -0.057 4.283 4.340 0.000 0.000 0.232 40 R C 2.425 178.641 176.300 -0.139 0.000 1.126 40 R CA 1.118 57.180 56.100 -0.065 0.000 0.963 40 R CB -0.326 29.965 30.300 -0.016 0.000 0.858 40 R HN 0.043 nan 8.270 nan 0.000 0.435 41 V N 1.091 120.906 119.914 -0.165 0.000 2.358 41 V HA -0.243 3.877 4.120 0.000 0.000 0.246 41 V C 2.381 178.245 176.094 -0.384 0.000 1.047 41 V CA 1.490 63.609 62.300 -0.301 0.000 1.035 41 V CB -0.303 31.404 31.823 -0.192 0.000 0.658 41 V HN 0.301 nan 8.190 nan 0.000 0.452 42 M N -0.816 118.608 119.600 -0.293 0.000 2.159 42 M HA -0.116 4.364 4.480 0.000 0.000 0.263 42 M C 2.231 178.467 176.300 -0.105 0.000 1.063 42 M CA 1.520 56.705 55.300 -0.191 0.000 1.110 42 M CB -1.029 31.346 32.600 -0.374 0.000 1.374 42 M HN 0.356 nan 8.290 nan 0.000 0.411 43 E N 0.349 120.471 120.200 -0.129 0.000 2.072 43 E HA -0.106 4.244 4.350 0.000 0.000 0.191 43 E C 2.114 178.664 176.600 -0.083 0.000 0.985 43 E CA 1.633 57.986 56.400 -0.078 0.000 0.801 43 E CB -0.394 29.267 29.700 -0.066 0.000 0.750 43 E HN 0.584 nan 8.360 nan 0.000 0.452 44 S N 0.554 116.151 115.700 -0.170 0.000 2.370 44 S HA -0.158 4.312 4.470 0.000 0.000 0.226 44 S C 1.994 176.527 174.600 -0.111 0.000 1.033 44 S CA 0.961 59.046 58.200 -0.191 0.000 1.011 44 S CB -0.576 62.433 63.200 -0.318 0.000 0.852 44 S HN 0.067 nan 8.310 nan 0.000 0.457 45 F N 2.206 122.134 119.950 -0.036 0.000 2.186 45 F HA 0.196 4.723 4.527 0.000 0.000 0.299 45 F C 2.484 178.267 175.800 -0.028 0.000 1.090 45 F CA 0.622 58.604 58.000 -0.031 0.000 1.307 45 F CB -0.610 38.366 39.000 -0.040 0.000 1.019 45 F HN 0.226 nan 8.300 nan 0.000 0.489 46 K N 0.207 120.693 120.400 0.144 0.000 2.057 46 K HA -0.130 4.190 4.320 0.000 0.000 0.206 46 K C 2.079 178.710 176.600 0.051 0.000 1.050 46 K CA 1.058 57.390 56.287 0.075 0.000 0.935 46 K CB -0.112 32.410 32.500 0.037 0.000 0.715 46 K HN 0.140 nan 8.250 nan 0.000 0.439 47 K N 1.155 121.576 120.400 0.034 0.000 2.009 47 K HA -0.192 4.129 4.320 0.000 0.000 0.210 47 K C 1.869 178.491 176.600 0.036 0.000 1.049 47 K CA 1.606 57.905 56.287 0.020 0.000 0.929 47 K CB -0.128 32.373 32.500 0.001 0.000 0.714 47 K HN 0.256 nan 8.250 nan 0.000 0.440 48 E N -0.495 119.742 120.200 0.061 0.000 2.401 48 E HA -0.105 4.245 4.350 0.000 0.000 0.199 48 E C 0.970 177.606 176.600 0.060 0.000 1.023 48 E CA 0.540 56.982 56.400 0.071 0.000 0.859 48 E CB -0.055 29.717 29.700 0.120 0.000 0.780 48 E HN 0.581 nan 8.360 nan 0.000 0.523 49 G N 1.353 110.188 108.800 0.058 0.000 2.143 49 G HA2 -0.343 3.617 3.960 0.000 0.000 0.249 49 G HA3 -0.343 3.617 3.960 0.000 0.000 0.249 49 G C 0.829 175.747 174.900 0.030 0.000 0.981 49 G CA 0.451 45.573 45.100 0.037 0.000 0.665 49 G HN 0.253 nan 8.290 nan 0.000 0.528 50 R N -1.029 119.500 120.500 0.048 0.000 2.240 50 R HA 0.291 4.631 4.340 0.000 0.000 0.203 50 R C 0.671 176.949 176.300 -0.036 0.000 1.011 50 R CA 0.558 56.652 56.100 -0.010 0.000 1.007 50 R CB 0.285 30.557 30.300 -0.046 0.000 0.911 50 R HN 0.373 nan 8.270 nan 0.000 0.468 51 I N -0.087 120.495 120.570 0.021 0.000 2.569 51 I HA 0.241 4.411 4.170 0.000 0.000 0.296 51 I C 0.335 176.464 176.117 0.020 0.000 1.028 51 I CA -0.999 60.309 61.300 0.014 0.000 1.082 51 I CB 1.649 39.686 38.000 0.061 0.000 1.264 51 I HN -0.026 nan 8.210 nan 0.000 0.429 52 G N 4.519 113.324 108.800 0.009 0.000 2.356 52 G HA2 0.452 4.412 3.960 0.000 0.000 0.273 52 G HA3 0.452 4.412 3.960 0.000 0.000 0.273 52 G C 0.472 175.381 174.900 0.015 0.000 1.213 52 G CA -0.053 45.053 45.100 0.010 0.000 0.955 52 G HN 0.838 nan 8.290 nan 0.000 0.454 53 A N 0.000 122.829 122.820 0.015 0.000 2.254 53 A HA 0.000 4.320 4.320 0.000 0.000 0.244 53 A CA 0.000 52.046 52.037 0.015 0.000 0.836 53 A CB 0.000 19.007 19.000 0.012 0.000 0.831 53 A HN 0.000 nan 8.150 nan 0.000 0.486