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 3jyw_1_Y DATA FIRST_RESID 2 DATA SEQUENCE GKGTPSFGKR HNKSHTLCNR CGRRSFHVQK KTCSSCGYPA AKTRSYNWGA DATA SEQUENCE KA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.856 174.900 -0.074 0.000 0.946 2 G CA 0.000 45.072 45.100 -0.047 0.000 0.502 3 K N 0.728 121.083 120.400 -0.074 0.000 2.426 3 K HA 0.292 4.612 4.320 0.000 0.000 0.193 3 K C 1.455 177.925 176.600 -0.217 0.000 1.028 3 K CA 0.795 57.026 56.287 -0.093 0.000 1.047 3 K CB 0.813 33.296 32.500 -0.030 0.000 0.821 3 K HN 0.511 nan 8.250 nan 0.000 0.513 4 G N 1.408 110.027 108.800 -0.302 0.000 2.568 4 G HA2 -0.088 3.872 3.960 0.000 0.000 0.212 4 G HA3 -0.088 3.872 3.960 0.000 0.000 0.212 4 G C 1.122 175.290 174.900 -1.219 0.000 1.821 4 G CA 0.506 45.203 45.100 -0.673 0.000 0.904 4 G HN 0.165 nan 8.290 nan 0.000 0.566 5 T N 2.430 116.576 114.554 -0.680 0.000 2.684 5 T HA -0.076 4.274 4.350 0.000 0.000 0.267 5 T C -0.095 174.394 174.700 -0.352 0.000 1.036 5 T CA 1.811 63.634 62.100 -0.461 0.000 1.148 5 T CB -1.032 67.776 68.868 -0.099 0.000 0.863 5 T HN 0.197 nan 8.240 nan 0.000 0.436 6 P HA 0.107 nan 4.420 nan 0.000 0.223 6 P C 1.470 178.687 177.300 -0.139 0.000 1.151 6 P CA 0.741 63.755 63.100 -0.143 0.000 0.787 6 P CB -0.067 31.569 31.700 -0.106 0.000 0.788 7 S N -1.115 114.434 115.700 -0.250 0.000 2.414 7 S HA -0.029 4.441 4.470 0.000 0.000 0.227 7 S C 1.229 175.829 174.600 0.001 0.000 1.022 7 S CA 0.841 58.956 58.200 -0.142 0.000 0.958 7 S CB -0.791 62.307 63.200 -0.171 0.000 0.797 7 S HN 0.086 nan 8.310 nan 0.000 0.493 8 F N 1.717 121.651 119.950 -0.027 0.000 2.604 8 F HA 0.215 4.742 4.527 -0.000 0.000 0.298 8 F C 2.274 178.044 175.800 -0.049 0.000 1.131 8 F CA -0.304 57.670 58.000 -0.042 0.000 1.457 8 F CB -1.332 37.651 39.000 -0.030 0.000 1.095 8 F HN 0.254 nan 8.300 nan 0.000 0.574 9 G N -0.396 108.461 108.800 0.095 0.000 2.920 9 G HA2 -0.072 3.888 3.960 0.000 0.000 0.208 9 G HA3 -0.072 3.888 3.960 0.000 0.000 0.208 9 G C 1.647 176.561 174.900 0.022 0.000 1.159 9 G CA -0.017 45.111 45.100 0.046 0.000 0.784 9 G HN 0.240 nan 8.290 nan 0.000 0.535 10 K N 0.667 121.073 120.400 0.010 0.000 1.979 10 K HA -0.009 4.311 4.320 0.000 0.000 0.213 10 K C 1.136 177.680 176.600 -0.094 0.000 1.036 10 K CA 0.805 57.083 56.287 -0.015 0.000 0.954 10 K CB -0.201 32.279 32.500 -0.034 0.000 0.743 10 K HN 0.338 nan 8.250 nan 0.000 0.443 11 R N 1.118 121.472 120.500 -0.244 0.000 3.188 11 R HA -0.220 4.120 4.340 0.000 0.000 0.247 11 R C 0.020 176.202 176.300 -0.197 0.000 0.918 11 R CA 1.134 57.085 56.100 -0.249 0.000 0.629 11 R CB -2.803 27.427 30.300 -0.116 0.000 1.087 11 R HN 0.618 nan 8.270 nan 0.000 0.462 12 H N -0.638 118.435 119.070 0.004 0.000 2.343 12 H HA 0.085 4.641 4.556 -0.000 0.000 0.303 12 H C 0.204 175.527 175.328 -0.008 0.000 1.068 12 H CA 0.843 56.891 56.048 -0.000 0.000 1.359 12 H CB -0.174 29.590 29.762 0.003 0.000 1.402 12 H HN 0.469 nan 8.280 nan 0.000 0.515 13 N N 1.939 120.679 118.700 0.066 0.000 2.405 13 N HA 0.085 4.825 4.740 0.000 0.000 0.260 13 N C -0.912 174.568 175.510 -0.050 0.000 1.152 13 N CA -0.059 53.015 53.050 0.041 0.000 0.948 13 N CB 0.657 39.179 38.487 0.058 0.000 1.111 13 N HN 0.330 nan 8.380 nan 0.000 0.485 14 K N 1.452 121.829 120.400 -0.038 0.000 2.267 14 K HA 0.135 4.455 4.320 0.000 0.000 0.282 14 K C 0.687 177.214 176.600 -0.120 0.000 1.078 14 K CA -0.346 55.893 56.287 -0.079 0.000 0.903 14 K CB 0.877 33.353 32.500 -0.039 0.000 1.111 14 K HN 0.612 nan 8.250 nan 0.000 0.475 15 S N 2.467 117.990 115.700 -0.296 0.000 2.311 15 S HA -0.043 4.427 4.470 0.000 0.000 0.209 15 S C 0.736 175.050 174.600 -0.478 0.000 1.029 15 S CA 0.484 58.320 58.200 -0.607 0.000 0.968 15 S CB -0.288 62.120 63.200 -1.320 0.000 0.946 15 S HN 0.540 nan 8.310 nan 0.000 0.450 16 H N 1.570 120.520 119.070 -0.200 0.000 2.463 16 H HA 0.675 5.231 4.556 0.000 0.000 0.332 16 H C -0.064 175.257 175.328 -0.013 0.000 1.127 16 H CA -0.236 55.748 56.048 -0.106 0.000 1.238 16 H CB 1.199 30.910 29.762 -0.084 0.000 1.478 16 H HN 0.424 nan 8.280 nan 0.000 0.499 17 T N 1.297 115.964 114.554 0.188 0.000 2.718 17 T HA 0.349 4.699 4.350 0.000 0.000 0.267 17 T C 0.111 174.988 174.700 0.294 0.000 0.957 17 T CA -0.839 61.383 62.100 0.203 0.000 1.025 17 T CB 1.455 70.439 68.868 0.192 0.000 1.355 17 T HN 0.181 nan 8.240 nan 0.000 0.572 18 L N 0.554 121.936 121.223 0.265 0.000 2.399 18 L HA 0.621 4.961 4.340 0.000 0.000 0.265 18 L C -0.032 176.968 176.870 0.218 0.000 1.089 18 L CA -0.604 54.351 54.840 0.192 0.000 0.802 18 L CB 1.121 43.237 42.059 0.096 0.000 1.180 18 L HN 0.916 nan 8.230 nan 0.000 0.454 19 C N 2.568 121.884 119.300 0.026 0.000 2.398 19 C HA 0.342 4.802 4.460 0.000 0.000 0.364 19 C C 1.657 176.418 174.990 -0.381 0.000 1.219 19 C CA -0.498 58.353 59.018 -0.278 0.000 2.312 19 C CB 0.683 28.243 27.740 -0.300 0.000 2.428 19 C HN 0.973 nan 8.230 nan 0.000 0.564 20 N N 1.775 120.019 118.700 -0.759 0.000 2.124 20 N HA -0.031 4.709 4.740 0.000 0.000 0.188 20 N C 1.978 177.259 175.510 -0.381 0.000 1.045 20 N CA 1.669 54.433 53.050 -0.477 0.000 0.846 20 N CB -0.355 37.836 38.487 -0.494 0.000 1.020 20 N HN 0.794 nan 8.380 nan 0.000 0.432 21 R N -0.379 119.835 120.500 -0.476 0.000 2.057 21 R HA 0.035 4.375 4.340 0.000 0.000 0.229 21 R C 1.146 177.311 176.300 -0.224 0.000 1.136 21 R CA 1.480 57.403 56.100 -0.295 0.000 0.952 21 R CB -0.343 29.791 30.300 -0.275 0.000 0.848 21 R HN 0.518 nan 8.270 nan 0.000 0.430 22 C N -2.902 116.254 119.300 -0.240 0.000 2.576 22 C HA 0.747 5.208 4.460 0.000 0.000 0.394 22 C C 1.389 176.289 174.990 -0.150 0.000 1.876 22 C CA -0.360 58.559 59.018 -0.164 0.000 1.858 22 C CB 0.703 28.360 27.740 -0.139 0.000 1.943 22 C HN 0.458 nan 8.230 nan 0.000 0.479 23 G N -0.277 108.463 108.800 -0.100 0.000 3.863 23 G HA2 0.320 4.280 3.960 0.000 0.000 0.290 23 G HA3 0.320 4.280 3.960 0.000 0.000 0.290 23 G C 0.227 175.101 174.900 -0.043 0.000 1.018 23 G CA -0.200 44.859 45.100 -0.068 0.000 0.824 23 G HN 0.752 nan 8.290 nan 0.000 0.507 24 R N 1.095 121.566 120.500 -0.049 0.000 2.296 24 R HA 0.295 4.635 4.340 0.000 0.000 0.323 24 R C 0.373 176.683 176.300 0.016 0.000 1.067 24 R CA -0.595 55.490 56.100 -0.025 0.000 0.946 24 R CB -0.061 30.219 30.300 -0.035 0.000 0.991 24 R HN 0.097 nan 8.270 nan 0.000 0.448 25 R N 2.790 123.298 120.500 0.014 0.000 3.863 25 R HA 0.126 4.466 4.340 0.000 0.000 0.304 25 R C -0.382 175.897 176.300 -0.035 0.000 1.485 25 R CA 0.216 56.348 56.100 0.054 0.000 1.355 25 R CB 0.005 30.336 30.300 0.052 0.000 1.457 25 R HN 0.778 nan 8.270 nan 0.000 0.669 26 S N -0.323 115.313 115.700 -0.106 0.000 2.624 26 S HA 0.116 4.586 4.470 0.000 0.000 0.246 26 S C -0.314 174.253 174.600 -0.056 0.000 1.072 26 S CA -0.653 57.273 58.200 -0.456 0.000 1.045 26 S CB 0.027 62.978 63.200 -0.414 0.000 0.851 26 S HN 0.299 nan 8.310 nan 0.000 0.480 27 F N 4.011 123.981 119.950 0.033 0.000 2.509 27 F HA 0.377 4.904 4.527 0.000 0.000 0.350 27 F C 0.407 176.360 175.800 0.254 0.000 1.220 27 F CA -1.424 56.669 58.000 0.155 0.000 1.151 27 F CB -0.666 38.464 39.000 0.217 0.000 1.379 27 F HN 0.404 nan 8.300 nan 0.000 0.610 28 H N 3.837 122.865 119.070 -0.070 0.000 2.652 28 H HA 0.257 4.813 4.556 0.000 0.000 0.349 28 H C 1.260 176.336 175.328 -0.420 0.000 1.099 28 H CA -0.166 55.846 56.048 -0.060 0.000 1.417 28 H CB 1.497 31.314 29.762 0.092 0.000 1.457 28 H HN 0.521 nan 8.280 nan 0.000 0.568 29 V N 1.545 121.438 119.914 -0.036 0.000 2.591 29 V HA -0.150 3.971 4.120 0.000 0.000 0.249 29 V C 1.889 177.844 176.094 -0.232 0.000 1.053 29 V CA 1.567 63.743 62.300 -0.207 0.000 1.068 29 V CB -0.419 31.345 31.823 -0.098 0.000 0.689 29 V HN 0.819 nan 8.190 nan 0.000 0.462 30 Q N 0.922 120.508 119.800 -0.357 0.000 1.937 30 Q HA -0.130 4.210 4.340 0.000 0.000 0.198 30 Q C 2.365 178.128 176.000 -0.395 0.000 0.977 30 Q CA 1.690 57.216 55.803 -0.461 0.000 0.836 30 Q CB -0.074 28.212 28.738 -0.754 0.000 0.899 30 Q HN 0.639 nan 8.270 nan 0.000 0.437 31 K N -0.132 119.965 120.400 -0.505 0.000 2.228 31 K HA -0.014 4.306 4.320 0.000 0.000 0.202 31 K C 0.151 176.698 176.600 -0.088 0.000 1.051 31 K CA 0.459 56.619 56.287 -0.212 0.000 0.960 31 K CB 0.323 32.767 32.500 -0.093 0.000 0.743 31 K HN 0.112 nan 8.250 nan 0.000 0.458 32 K N 1.175 121.514 120.400 -0.102 0.000 3.129 32 K HA -0.131 4.189 4.320 0.000 0.000 0.273 32 K C -0.184 176.515 176.600 0.166 0.000 1.123 32 K CA 1.297 57.567 56.287 -0.027 0.000 0.800 32 K CB -2.683 29.816 32.500 -0.003 0.000 1.238 32 K HN 0.542 nan 8.250 nan 0.000 0.492 33 T N -2.364 112.293 114.554 0.171 0.000 2.824 33 T HA 0.589 4.939 4.350 0.000 0.000 0.277 33 T C 0.462 175.304 174.700 0.238 0.000 0.975 33 T CA -0.524 61.681 62.100 0.175 0.000 0.966 33 T CB 2.378 71.328 68.868 0.137 0.000 1.054 33 T HN 0.418 nan 8.240 nan 0.000 0.533 34 C N 1.432 120.825 119.300 0.153 0.000 3.050 34 C HA 0.493 4.953 4.460 0.000 0.000 0.416 34 C C 1.394 176.409 174.990 0.042 0.000 0.994 34 C CA 0.052 59.142 59.018 0.120 0.000 1.222 34 C CB 0.222 28.049 27.740 0.145 0.000 1.612 34 C HN 1.132 nan 8.230 nan 0.000 0.550 35 S N 3.141 118.854 115.700 0.023 0.000 2.453 35 S HA -0.014 4.456 4.470 0.000 0.000 0.231 35 S C 1.323 175.879 174.600 -0.073 0.000 1.005 35 S CA 1.446 59.658 58.200 0.019 0.000 0.949 35 S CB -0.034 63.205 63.200 0.065 0.000 0.774 35 S HN 0.921 nan 8.310 nan 0.000 0.510 36 S N 0.685 116.333 115.700 -0.088 0.000 2.646 36 S HA 0.070 4.540 4.470 0.000 0.000 0.192 36 S C 2.070 176.566 174.600 -0.173 0.000 1.218 36 S CA 0.340 58.458 58.200 -0.136 0.000 1.545 36 S CB -0.345 62.793 63.200 -0.103 0.000 0.737 36 S HN 0.804 nan 8.310 nan 0.000 0.467 37 C N 0.804 120.018 119.300 -0.143 0.000 2.456 37 C HA 0.564 5.024 4.460 0.000 0.000 0.279 37 C C 1.319 176.242 174.990 -0.112 0.000 1.427 37 C CA -0.262 58.671 59.018 -0.141 0.000 1.778 37 C CB -1.844 25.823 27.740 -0.121 0.000 1.842 37 C HN 1.247 nan 8.230 nan 0.000 0.531 38 G N -0.816 107.940 108.800 -0.072 0.000 2.906 38 G HA2 0.224 4.184 3.960 0.000 0.000 0.686 38 G HA3 0.224 4.184 3.960 0.000 0.000 0.686 38 G C -1.431 173.510 174.900 0.069 0.000 1.170 38 G CA -0.074 45.022 45.100 -0.007 0.000 0.775 38 G HN 1.225 nan 8.290 nan 0.000 0.630 39 Y N 3.879 124.130 120.300 -0.082 0.000 2.301 39 Y HA 0.523 5.073 4.550 0.000 0.000 0.334 39 Y C -2.417 173.471 175.900 -0.020 0.000 1.158 39 Y CA -2.083 55.911 58.100 -0.176 0.000 1.266 39 Y CB 1.842 40.029 38.460 -0.455 0.000 1.153 39 Y HN 0.634 nan 8.280 nan 0.000 0.453 40 P HA 0.534 nan 4.420 nan 0.000 0.274 40 P C -0.781 176.559 177.300 0.067 0.000 1.246 40 P CA -0.025 63.107 63.100 0.053 0.000 0.795 40 P CB 1.838 33.545 31.700 0.010 0.000 1.006 41 A N 0.124 122.976 122.820 0.053 0.000 2.464 41 A HA 0.782 5.102 4.320 0.000 0.000 0.268 41 A C 0.376 177.972 177.584 0.020 0.000 1.244 41 A CA 0.157 52.209 52.037 0.026 0.000 0.871 41 A CB 0.824 19.828 19.000 0.006 0.000 1.400 41 A HN 0.513 nan 8.150 nan 0.000 0.455 42 A N -0.804 122.023 122.820 0.012 0.000 1.922 42 A HA 0.596 4.916 4.320 0.000 0.000 0.192 42 A C 0.620 178.210 177.584 0.010 0.000 2.007 42 A CA 0.586 52.632 52.037 0.016 0.000 1.054 42 A CB -0.200 18.814 19.000 0.024 0.000 1.106 42 A HN 0.585 nan 8.150 nan 0.000 0.639 43 K N 0.105 120.510 120.400 0.008 0.000 2.288 43 K HA 0.589 4.909 4.320 0.000 0.000 0.234 43 K C -0.634 175.956 176.600 -0.016 0.000 1.037 43 K CA -0.291 55.997 56.287 0.001 0.000 0.914 43 K CB 0.463 32.971 32.500 0.012 0.000 1.197 43 K HN 0.193 nan 8.250 nan 0.000 0.471 44 T N 1.776 116.315 114.554 -0.025 0.000 2.799 44 T HA 0.083 4.433 4.350 0.000 0.000 0.296 44 T C 0.122 174.786 174.700 -0.061 0.000 0.947 44 T CA 0.031 62.102 62.100 -0.048 0.000 1.141 44 T CB 0.068 68.907 68.868 -0.047 0.000 0.891 44 T HN 0.267 nan 8.240 nan 0.000 0.533 45 R N 3.448 123.877 120.500 -0.120 0.000 3.235 45 R HA 0.175 4.515 4.340 0.000 0.000 0.232 45 R C -0.147 176.003 176.300 -0.250 0.000 1.475 45 R CA -0.365 55.601 56.100 -0.223 0.000 1.405 45 R CB -0.277 29.808 30.300 -0.358 0.000 1.266 45 R HN 0.668 nan 8.270 nan 0.000 0.650 46 S N 3.276 118.920 115.700 -0.094 0.000 2.410 46 S HA 0.279 4.749 4.470 0.000 0.000 0.304 46 S C -0.496 174.156 174.600 0.087 0.000 1.095 46 S CA -0.624 57.541 58.200 -0.059 0.000 1.089 46 S CB 0.567 63.744 63.200 -0.038 0.000 0.968 46 S HN 0.401 nan 8.310 nan 0.000 0.480 47 Y N 2.012 122.162 120.300 -0.250 0.000 2.387 47 Y HA 0.309 4.859 4.550 0.000 0.000 0.336 47 Y C 1.009 176.667 175.900 -0.403 0.000 1.067 47 Y CA -1.408 56.483 58.100 -0.349 0.000 1.114 47 Y CB 1.529 39.620 38.460 -0.615 0.000 1.208 47 Y HN 0.566 nan 8.280 nan 0.000 0.458 48 N N 2.105 120.709 118.700 -0.161 0.000 2.333 48 N HA -0.119 4.621 4.740 0.000 0.000 0.178 48 N C 1.528 177.004 175.510 -0.058 0.000 1.018 48 N CA 0.799 53.802 53.050 -0.079 0.000 0.882 48 N CB -0.104 38.381 38.487 -0.004 0.000 0.984 48 N HN 0.753 nan 8.380 nan 0.000 0.434 49 W N 0.555 121.859 121.300 0.008 0.000 2.825 49 W HA 0.287 4.948 4.660 0.001 0.000 0.243 49 W C 0.783 177.324 176.519 0.036 0.000 1.293 49 W CA 0.146 57.496 57.345 0.009 0.000 1.403 49 W CB -0.888 28.564 29.460 -0.013 0.000 1.134 49 W HN -0.084 nan 8.180 nan 0.000 0.666 50 G N 1.233 109.787 108.800 -0.410 0.000 3.379 50 G HA2 0.380 4.340 3.960 0.000 0.000 0.253 50 G HA3 0.380 4.340 3.960 0.000 0.000 0.253 50 G C 0.035 174.865 174.900 -0.117 0.000 1.262 50 G CA 0.357 45.253 45.100 -0.340 0.000 0.959 50 G HN 0.329 nan 8.290 nan 0.000 0.524 51 A N -0.727 122.076 122.820 -0.029 0.000 2.604 51 A HA 0.742 5.062 4.320 0.000 0.000 0.295 51 A C 0.272 177.875 177.584 0.033 0.000 1.067 51 A CA -0.482 51.552 52.037 -0.004 0.000 0.683 51 A CB 1.497 20.483 19.000 -0.023 0.000 1.281 51 A HN 0.080 nan 8.150 nan 0.000 0.407 52 K N 0.395 120.813 120.400 0.029 0.000 2.266 52 K HA 0.565 4.886 4.320 0.000 0.000 0.209 52 K C 0.884 177.497 176.600 0.022 0.000 1.065 52 K CA 0.966 57.274 56.287 0.034 0.000 0.946 52 K CB 0.342 32.862 32.500 0.034 0.000 1.069 52 K HN 0.949 nan 8.250 nan 0.000 0.472 53 A N 0.000 122.828 122.820 0.013 0.000 2.254 53 A HA 0.000 4.320 4.320 0.000 0.000 0.244 53 A CA 0.000 52.041 52.037 0.008 0.000 0.836 53 A CB 0.000 19.003 19.000 0.006 0.000 0.831 53 A HN 0.000 nan 8.150 nan 0.000 0.486