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_C DATA FIRST_RESID 7 DATA SEQUENCE MPQVNLRWPR EVLDLVRKVA EENGRSVNSE IYQRVMESFK KEGRIG 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 7 M HA 0.000 nan 4.480 nan 0.000 0.227 7 M C 0.000 176.293 176.300 -0.012 0.000 1.140 7 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 7 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 8 P HA 0.292 nan 4.420 nan 0.000 0.274 8 P C -1.635 175.662 177.300 -0.005 0.000 1.246 8 P CA -0.373 62.726 63.100 -0.002 0.000 0.795 8 P CB 0.959 32.663 31.700 0.007 0.000 1.006 9 Q N -0.199 119.596 119.800 -0.009 0.000 2.301 9 Q HA 0.619 4.959 4.340 0.000 0.000 0.267 9 Q C -1.808 174.183 176.000 -0.014 0.000 1.035 9 Q CA -0.945 54.848 55.803 -0.016 0.000 0.856 9 Q CB 2.062 30.787 28.738 -0.022 0.000 1.337 9 Q HN 0.351 nan 8.270 nan 0.000 0.450 10 V N 4.310 124.209 119.914 -0.025 0.000 2.711 10 V HA 0.385 4.505 4.120 0.000 0.000 0.304 10 V C -1.603 174.456 176.094 -0.059 0.000 1.097 10 V CA -0.668 61.615 62.300 -0.028 0.000 0.906 10 V CB 1.942 33.758 31.823 -0.013 0.000 1.015 10 V HN 0.972 nan 8.190 nan 0.000 0.427 11 N N 7.728 126.393 118.700 -0.058 0.000 2.426 11 N HA 0.479 5.219 4.740 0.000 0.000 0.275 11 N C -1.293 174.154 175.510 -0.104 0.000 1.019 11 N CA -0.538 52.462 53.050 -0.084 0.000 0.941 11 N CB 1.682 40.135 38.487 -0.057 0.000 1.123 11 N HN 0.664 nan 8.380 nan 0.000 0.486 12 L N 1.407 122.514 121.223 -0.193 0.000 2.334 12 L HA 0.506 4.846 4.340 0.000 0.000 0.270 12 L C 0.131 176.885 176.870 -0.193 0.000 1.018 12 L CA -1.042 53.644 54.840 -0.257 0.000 0.811 12 L CB 1.447 43.121 42.059 -0.642 0.000 1.271 12 L HN 0.495 nan 8.230 nan 0.000 0.443 13 R N 0.873 121.342 120.500 -0.052 0.000 2.422 13 R HA 0.431 4.771 4.340 0.000 0.000 0.307 13 R C -1.810 174.667 176.300 0.295 0.000 1.004 13 R CA -0.268 55.872 56.100 0.066 0.000 0.882 13 R CB 0.808 31.154 30.300 0.076 0.000 1.164 13 R HN 0.323 nan 8.270 nan 0.000 0.489 14 W N 3.425 124.727 121.300 0.004 0.000 2.882 14 W HA 0.495 5.155 4.660 -0.000 0.000 0.345 14 W C -1.917 174.603 176.519 0.001 0.000 1.125 14 W CA -2.571 54.776 57.345 0.002 0.000 1.167 14 W CB 0.615 30.076 29.460 0.001 0.000 1.431 14 W HN 0.426 nan 8.180 nan 0.000 0.543 15 P HA 0.064 nan 4.420 nan 0.000 0.266 15 P C 1.042 178.407 177.300 0.107 0.000 1.195 15 P CA -0.061 63.093 63.100 0.090 0.000 0.768 15 P CB 0.863 32.572 31.700 0.014 0.000 0.838 16 R N 2.963 123.510 120.500 0.078 0.000 2.096 16 R HA -0.235 4.105 4.340 0.000 0.000 0.240 16 R C 1.464 177.801 176.300 0.061 0.000 1.139 16 R CA 2.107 58.249 56.100 0.069 0.000 0.952 16 R CB -0.696 29.631 30.300 0.045 0.000 0.854 16 R HN 0.509 nan 8.270 nan 0.000 0.436 17 E N -0.758 119.465 120.200 0.039 0.000 2.085 17 E HA -0.153 4.197 4.350 0.000 0.000 0.194 17 E C 1.954 178.569 176.600 0.025 0.000 0.994 17 E CA 1.750 58.163 56.400 0.023 0.000 0.801 17 E CB -0.185 29.517 29.700 0.004 0.000 0.743 17 E HN 0.160 nan 8.360 nan 0.000 0.453 18 V N 0.782 120.709 119.914 0.022 0.000 2.307 18 V HA -0.199 3.921 4.120 0.000 0.000 0.245 18 V C 2.174 178.333 176.094 0.108 0.000 1.045 18 V CA 1.363 63.666 62.300 0.005 0.000 1.024 18 V CB -0.460 31.296 31.823 -0.112 0.000 0.651 18 V HN 0.212 nan 8.190 nan 0.000 0.449 19 L N 0.490 121.826 121.223 0.188 0.000 2.083 19 L HA -0.145 4.195 4.340 0.000 0.000 0.209 19 L C 2.045 178.987 176.870 0.120 0.000 1.083 19 L CA 1.972 56.943 54.840 0.217 0.000 0.752 19 L CB -0.976 41.203 42.059 0.200 0.000 0.899 19 L HN 0.285 nan 8.230 nan 0.000 0.433 20 D N -0.742 119.707 120.400 0.081 0.000 2.178 20 D HA -0.176 4.464 4.640 0.000 0.000 0.201 20 D C 2.162 178.491 176.300 0.048 0.000 0.980 20 D CA 1.327 55.359 54.000 0.053 0.000 0.842 20 D CB -0.079 40.744 40.800 0.038 0.000 0.948 20 D HN 0.335 nan 8.370 nan 0.000 0.472 21 L N 0.540 121.792 121.223 0.048 0.000 2.027 21 L HA -0.126 4.214 4.340 0.000 0.000 0.206 21 L C 2.175 179.075 176.870 0.050 0.000 1.074 21 L CA 1.364 56.226 54.840 0.036 0.000 0.745 21 L CB -0.505 41.566 42.059 0.020 0.000 0.898 21 L HN -0.144 nan 8.230 nan 0.000 0.433 22 V N 0.097 120.061 119.914 0.082 0.000 2.427 22 V HA -0.238 3.882 4.120 0.000 0.000 0.248 22 V C 2.720 178.856 176.094 0.070 0.000 1.051 22 V CA 1.914 64.272 62.300 0.097 0.000 1.048 22 V CB -0.756 31.173 31.823 0.177 0.000 0.666 22 V HN 0.461 nan 8.190 nan 0.000 0.456 23 R N -0.120 120.418 120.500 0.063 0.000 2.096 23 R HA -0.138 4.202 4.340 0.000 0.000 0.235 23 R C 2.467 178.786 176.300 0.032 0.000 1.127 23 R CA 1.083 57.208 56.100 0.042 0.000 0.968 23 R CB -0.333 29.988 30.300 0.036 0.000 0.861 23 R HN 0.318 nan 8.270 nan 0.000 0.440 24 K N 0.933 121.351 120.400 0.031 0.000 2.025 24 K HA -0.082 4.238 4.320 0.000 0.000 0.207 24 K C 2.024 178.637 176.600 0.022 0.000 1.049 24 K CA 1.200 57.501 56.287 0.023 0.000 0.933 24 K CB -0.186 32.326 32.500 0.020 0.000 0.714 24 K HN 0.025 nan 8.250 nan 0.000 0.438 25 V N 1.477 121.406 119.914 0.026 0.000 2.343 25 V HA -0.240 3.880 4.120 0.000 0.000 0.247 25 V C 2.544 178.653 176.094 0.025 0.000 1.051 25 V CA 1.897 64.211 62.300 0.023 0.000 1.036 25 V CB -0.797 31.041 31.823 0.026 0.000 0.654 25 V HN 0.358 nan 8.190 nan 0.000 0.451 26 A N 1.053 123.891 122.820 0.030 0.000 1.865 26 A HA -0.280 4.040 4.320 0.000 0.000 0.217 26 A C 2.251 179.848 177.584 0.021 0.000 1.191 26 A CA 2.038 54.092 52.037 0.029 0.000 0.623 26 A CB -0.591 18.427 19.000 0.031 0.000 0.826 26 A HN 0.785 nan 8.150 nan 0.000 0.444 27 E N 0.009 120.220 120.200 0.019 0.000 2.153 27 E HA -0.234 4.116 4.350 0.000 0.000 0.194 27 E C 1.584 178.192 176.600 0.013 0.000 0.988 27 E CA 1.366 57.774 56.400 0.014 0.000 0.811 27 E CB -0.461 29.247 29.700 0.013 0.000 0.746 27 E HN 0.744 nan 8.360 nan 0.000 0.466 28 E N 0.673 120.881 120.200 0.014 0.000 2.204 28 E HA -0.085 4.265 4.350 0.000 0.000 0.194 28 E C 1.146 177.753 176.600 0.012 0.000 0.989 28 E CA 0.940 57.347 56.400 0.012 0.000 0.824 28 E CB -0.151 29.556 29.700 0.011 0.000 0.756 28 E HN 0.466 nan 8.360 nan 0.000 0.477 29 N N -0.404 118.304 118.700 0.015 0.000 2.280 29 N HA 0.064 4.804 4.740 0.000 0.000 0.192 29 N C 0.451 175.970 175.510 0.015 0.000 1.109 29 N CA 0.163 53.222 53.050 0.015 0.000 0.855 29 N CB 1.037 39.535 38.487 0.019 0.000 0.974 29 N HN 0.110 nan 8.380 nan 0.000 0.482 30 G N 1.532 110.340 108.800 0.013 0.000 2.246 30 G HA2 -0.304 3.656 3.960 0.000 0.000 0.273 30 G HA3 -0.304 3.656 3.960 0.000 0.000 0.273 30 G C -0.119 174.788 174.900 0.012 0.000 1.055 30 G CA 0.161 45.267 45.100 0.011 0.000 0.851 30 G HN 0.295 nan 8.290 nan 0.000 0.500 31 R N -0.659 119.850 120.500 0.015 0.000 2.888 31 R HA 0.710 5.050 4.340 0.000 0.000 0.266 31 R C 0.525 176.833 176.300 0.014 0.000 1.020 31 R CA -0.183 55.927 56.100 0.017 0.000 0.963 31 R CB 1.481 31.797 30.300 0.027 0.000 1.197 31 R HN 0.421 nan 8.270 nan 0.000 0.481 32 S N -0.537 115.168 115.700 0.009 0.000 2.669 32 S HA 0.136 4.606 4.470 0.000 0.000 0.270 32 S C 1.268 175.875 174.600 0.012 0.000 1.225 32 S CA -0.887 57.315 58.200 0.004 0.000 0.991 32 S CB 1.301 64.496 63.200 -0.008 0.000 0.987 32 S HN 0.313 nan 8.310 nan 0.000 0.552 33 V N 1.652 121.571 119.914 0.007 0.000 2.392 33 V HA -0.192 3.928 4.120 0.000 0.000 0.249 33 V C 2.736 178.835 176.094 0.008 0.000 1.059 33 V CA 2.447 64.754 62.300 0.012 0.000 1.051 33 V CB -1.439 30.383 31.823 -0.002 0.000 0.658 33 V HN 0.976 nan 8.190 nan 0.000 0.455 34 N N 0.758 119.453 118.700 -0.008 0.000 2.069 34 N HA -0.169 4.571 4.740 0.000 0.000 0.191 34 N C 1.854 177.387 175.510 0.039 0.000 1.031 34 N CA 2.189 55.235 53.050 -0.007 0.000 0.852 34 N CB -0.234 38.233 38.487 -0.034 0.000 1.018 34 N HN 0.528 nan 8.380 nan 0.000 0.423 35 S N -0.820 114.901 115.700 0.034 0.000 2.436 35 S HA -0.027 4.444 4.470 0.000 0.000 0.228 35 S C 1.735 176.407 174.600 0.121 0.000 1.014 35 S CA 0.632 58.879 58.200 0.079 0.000 0.950 35 S CB -0.249 62.972 63.200 0.035 0.000 0.784 35 S HN 0.366 nan 8.310 nan 0.000 0.504 36 E N 2.130 122.377 120.200 0.078 0.000 2.047 36 E HA -0.018 4.332 4.350 0.000 0.000 0.191 36 E C 1.746 178.394 176.600 0.080 0.000 0.987 36 E CA 1.134 57.576 56.400 0.071 0.000 0.799 36 E CB -0.514 29.219 29.700 0.056 0.000 0.752 36 E HN 0.569 nan 8.360 nan 0.000 0.449 37 I N -0.133 120.490 120.570 0.089 0.000 2.252 37 I HA -0.241 3.929 4.170 0.000 0.000 0.245 37 I C 2.128 178.296 176.117 0.086 0.000 1.102 37 I CA 1.215 62.569 61.300 0.090 0.000 1.385 37 I CB -0.391 37.652 38.000 0.073 0.000 1.064 37 I HN 0.204 nan 8.210 nan 0.000 0.414 38 Y N 1.787 122.084 120.300 -0.005 0.000 2.128 38 Y HA -0.372 4.178 4.550 0.000 0.000 0.284 38 Y C 2.726 178.620 175.900 -0.009 0.000 1.154 38 Y CA 2.207 60.304 58.100 -0.004 0.000 1.149 38 Y CB -0.338 38.124 38.460 0.003 0.000 0.976 38 Y HN 0.127 nan 8.280 nan 0.000 0.505 39 Q N 0.579 120.421 119.800 0.070 0.000 2.061 39 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 39 Q C 2.279 178.217 176.000 -0.102 0.000 0.984 39 Q CA 2.178 57.968 55.803 -0.021 0.000 0.846 39 Q CB -0.241 28.530 28.738 0.056 0.000 0.902 39 Q HN 0.466 nan 8.270 nan 0.000 0.421 40 R N -1.001 119.459 120.500 -0.067 0.000 2.096 40 R HA -0.071 4.269 4.340 0.000 0.000 0.235 40 R C 2.294 178.489 176.300 -0.175 0.000 1.127 40 R CA 1.349 57.397 56.100 -0.086 0.000 0.968 40 R CB -0.298 29.981 30.300 -0.035 0.000 0.861 40 R HN 0.157 nan 8.270 nan 0.000 0.440 41 V N 0.797 120.572 119.914 -0.232 0.000 2.323 41 V HA -0.226 3.894 4.120 0.000 0.000 0.244 41 V C 2.350 178.100 176.094 -0.574 0.000 1.041 41 V CA 1.428 63.477 62.300 -0.419 0.000 1.025 41 V CB -0.275 31.340 31.823 -0.347 0.000 0.656 41 V HN 0.288 nan 8.190 nan 0.000 0.451 42 M N -0.656 118.677 119.600 -0.445 0.000 2.159 42 M HA -0.158 4.322 4.480 0.000 0.000 0.263 42 M C 2.181 178.384 176.300 -0.162 0.000 1.063 42 M CA 1.591 56.714 55.300 -0.295 0.000 1.110 42 M CB -1.125 31.228 32.600 -0.411 0.000 1.374 42 M HN 0.307 nan 8.290 nan 0.000 0.411 43 E N 0.528 120.627 120.200 -0.168 0.000 2.077 43 E HA -0.122 4.228 4.350 0.000 0.000 0.193 43 E C 2.088 178.635 176.600 -0.088 0.000 0.989 43 E CA 1.822 58.166 56.400 -0.094 0.000 0.800 43 E CB -0.233 29.420 29.700 -0.079 0.000 0.746 43 E HN 0.576 nan 8.360 nan 0.000 0.452 44 S N -0.616 114.980 115.700 -0.174 0.000 2.402 44 S HA -0.109 4.361 4.470 0.000 0.000 0.229 44 S C 1.832 176.413 174.600 -0.032 0.000 1.021 44 S CA 0.663 58.773 58.200 -0.150 0.000 0.974 44 S CB -0.436 62.617 63.200 -0.244 0.000 0.800 44 S HN 0.126 nan 8.310 nan 0.000 0.484 45 F N 1.925 121.847 119.950 -0.046 0.000 2.206 45 F HA 0.314 4.841 4.527 0.000 0.000 0.298 45 F C 2.440 178.221 175.800 -0.032 0.000 1.090 45 F CA 0.314 58.291 58.000 -0.039 0.000 1.323 45 F CB -0.750 38.220 39.000 -0.051 0.000 1.028 45 F HN 0.168 nan 8.300 nan 0.000 0.492 46 K N 0.250 120.741 120.400 0.152 0.000 2.025 46 K HA -0.179 4.141 4.320 0.000 0.000 0.207 46 K C 2.077 178.711 176.600 0.055 0.000 1.049 46 K CA 1.196 57.530 56.287 0.078 0.000 0.933 46 K CB -0.181 32.344 32.500 0.042 0.000 0.714 46 K HN -0.154 nan 8.250 nan 0.000 0.438 47 K N 1.371 121.796 120.400 0.041 0.000 2.103 47 K HA -0.158 4.162 4.320 0.000 0.000 0.207 47 K C 1.292 177.915 176.600 0.039 0.000 1.048 47 K CA 1.670 57.973 56.287 0.027 0.000 0.930 47 K CB 0.057 32.562 32.500 0.009 0.000 0.716 47 K HN 0.188 nan 8.250 nan 0.000 0.444 48 E N -1.467 118.774 120.200 0.068 0.000 2.478 48 E HA 0.091 4.441 4.350 0.000 0.000 0.194 48 E C 0.387 177.020 176.600 0.054 0.000 1.045 48 E CA 0.392 56.834 56.400 0.070 0.000 0.868 48 E CB 0.240 30.008 29.700 0.113 0.000 0.885 48 E HN 0.475 nan 8.360 nan 0.000 0.505 49 G N 2.068 110.899 108.800 0.051 0.000 2.246 49 G HA2 -0.292 3.668 3.960 0.000 0.000 0.273 49 G HA3 -0.292 3.668 3.960 0.000 0.000 0.273 49 G C 0.781 175.688 174.900 0.012 0.000 1.055 49 G CA 0.166 45.283 45.100 0.028 0.000 0.851 49 G HN 0.079 nan 8.290 nan 0.000 0.500 50 R N -0.905 119.603 120.500 0.014 0.000 2.254 50 R HA 0.456 4.796 4.340 0.000 0.000 0.195 50 R C 1.180 177.422 176.300 -0.097 0.000 0.957 50 R CA 0.512 56.573 56.100 -0.065 0.000 1.024 50 R CB 0.299 30.503 30.300 -0.160 0.000 0.952 50 R HN 0.681 nan 8.270 nan 0.000 0.484 51 I N -1.310 119.236 120.570 -0.039 0.000 3.004 51 I HA 0.466 4.636 4.170 0.000 0.000 0.305 51 I C -0.621 175.496 176.117 -0.000 0.000 1.312 51 I CA -0.950 60.328 61.300 -0.037 0.000 0.992 51 I CB 2.301 40.270 38.000 -0.052 0.000 1.282 51 I HN 0.084 nan 8.210 nan 0.000 0.449 52 G N 0.000 108.800 108.800 0.000 0.000 5.446 52 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 52 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 52 G CA 0.000 45.106 45.100 0.010 0.000 0.502 52 G HN 0.000 nan 8.290 nan 0.000 0.925