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 1k1v_1_A DATA FIRST_RESID 24 DATA SEQUENCE LTDEELVTMS VRELNQHLRG LSKEEIIQLK QRRRTLKNRG Y 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 24 L HA 0.000 4.248 4.340 -0.154 0.000 0.249 24 L C 0.000 176.801 176.870 -0.115 0.000 1.165 24 L CA 0.000 54.747 54.840 -0.154 0.000 0.813 24 L CB 0.000 41.901 42.059 -0.263 0.000 0.961 25 T N 0.294 114.793 114.554 -0.091 0.000 2.715 25 T HA 0.034 4.337 4.350 -0.079 0.000 0.320 25 T C 0.366 175.004 174.700 -0.104 0.000 1.046 25 T CA -0.447 61.600 62.100 -0.088 0.000 0.983 25 T CB 1.109 69.928 68.868 -0.081 0.000 1.183 25 T HN -0.490 7.700 8.240 -0.083 0.000 0.522 26 D N 0.490 120.816 120.400 -0.122 0.000 2.144 26 D HA -0.198 4.373 4.640 -0.114 0.000 0.207 26 D C 1.954 178.120 176.300 -0.223 0.000 0.970 26 D CA 3.280 57.191 54.000 -0.149 0.000 0.853 26 D CB -0.290 40.417 40.800 -0.155 0.000 1.007 26 D HN 0.259 8.558 8.370 -0.118 0.000 0.469 27 E N -1.842 118.162 120.200 -0.327 0.000 2.396 27 E HA -0.409 3.409 4.350 -0.886 0.000 0.200 27 E C 1.291 177.786 176.600 -0.176 0.000 1.023 27 E CA 2.484 58.572 56.400 -0.522 0.000 0.857 27 E CB -0.603 28.785 29.700 -0.520 0.000 0.775 27 E HN 0.311 8.502 8.360 -0.281 0.000 0.525 28 E N -1.229 118.902 120.200 -0.115 0.000 2.051 28 E HA -0.140 4.202 4.350 -0.013 0.000 0.189 28 E C 2.468 179.048 176.600 -0.032 0.000 0.979 28 E CA 2.497 58.868 56.400 -0.049 0.000 0.803 28 E CB -0.580 29.082 29.700 -0.063 0.000 0.761 28 E HN 0.084 8.259 8.360 -0.138 0.103 0.451 29 L N -2.870 118.321 121.223 -0.053 0.000 2.151 29 L HA -0.356 3.970 4.340 -0.022 0.000 0.215 29 L C 1.340 178.215 176.870 0.008 0.000 1.084 29 L CA 2.651 57.476 54.840 -0.025 0.000 0.764 29 L CB -0.559 41.481 42.059 -0.032 0.000 0.891 29 L HN -0.622 7.560 8.230 -0.080 0.000 0.435 30 V N -6.158 113.770 119.914 0.022 0.000 2.283 30 V HA -0.271 3.888 4.120 0.065 0.000 0.239 30 V C 1.711 177.854 176.094 0.082 0.000 1.035 30 V CA 1.961 64.308 62.300 0.079 0.000 1.018 30 V CB -0.045 31.884 31.823 0.178 0.000 0.658 30 V HN -0.811 7.333 8.190 -0.009 0.041 0.459 31 T N -0.602 114.013 114.554 0.101 0.000 2.802 31 T HA -0.436 3.962 4.350 0.080 0.000 0.269 31 T C 1.193 175.920 174.700 0.044 0.000 1.062 31 T CA 3.285 65.431 62.100 0.077 0.000 1.133 31 T CB -0.108 68.806 68.868 0.077 0.000 0.852 31 T HN -0.676 7.638 8.240 0.123 0.000 0.485 32 M N 2.663 122.283 119.600 0.033 0.000 2.261 32 M HA 0.008 4.502 4.480 0.024 0.000 0.349 32 M C -1.516 174.802 176.300 0.030 0.000 1.305 32 M CA -0.539 54.776 55.300 0.025 0.000 1.240 32 M CB -0.204 32.405 32.600 0.014 0.000 1.394 32 M HN -0.019 8.156 8.290 0.031 0.134 0.438 33 S N 3.413 119.130 115.700 0.029 0.000 2.553 33 S HA -0.315 4.173 4.470 0.029 0.000 0.293 33 S C 1.551 176.168 174.600 0.030 0.000 1.296 33 S CA 0.743 58.960 58.200 0.028 0.000 1.046 33 S CB 1.029 64.242 63.200 0.023 0.000 0.810 33 S HN -0.196 8.130 8.310 0.027 0.000 0.505 34 V N 5.204 125.135 119.914 0.028 0.000 2.277 34 V HA -0.543 3.598 4.120 0.035 0.000 0.253 34 V C 1.738 177.850 176.094 0.029 0.000 1.067 34 V CA 4.053 66.370 62.300 0.029 0.000 1.047 34 V CB -0.201 31.636 31.823 0.023 0.000 0.649 34 V HN 0.556 8.762 8.190 0.026 0.000 0.447 35 R N -1.538 118.975 120.500 0.023 0.000 2.103 35 R HA -0.374 3.976 4.340 0.018 0.000 0.242 35 R C 2.557 178.873 176.300 0.027 0.000 1.142 35 R CA 3.042 59.154 56.100 0.021 0.000 0.960 35 R CB -0.830 29.480 30.300 0.016 0.000 0.858 35 R HN -0.243 8.041 8.270 0.021 -0.001 0.439 36 E N -1.972 118.247 120.200 0.030 0.000 2.274 36 E HA -0.176 4.195 4.350 0.034 0.000 0.194 36 E C 2.116 178.751 176.600 0.058 0.000 0.996 36 E CA 1.948 58.370 56.400 0.037 0.000 0.840 36 E CB -0.570 29.148 29.700 0.031 0.000 0.772 36 E HN -0.096 8.175 8.360 0.028 0.106 0.491 37 L N 0.594 121.854 121.223 0.063 0.000 2.049 37 L HA -0.193 4.229 4.340 0.138 0.000 0.203 37 L C 0.719 177.654 176.870 0.109 0.000 1.074 37 L CA 2.622 57.527 54.840 0.108 0.000 0.749 37 L CB 0.189 42.300 42.059 0.087 0.000 0.907 37 L HN -0.618 7.462 8.230 0.048 0.179 0.439 38 N N -2.231 116.500 118.700 0.051 0.000 2.417 38 N HA -0.404 4.333 4.740 -0.006 0.000 0.187 38 N C 2.335 177.843 175.510 -0.003 0.000 1.027 38 N CA 2.885 55.942 53.050 0.011 0.000 0.891 38 N CB -0.666 37.824 38.487 0.006 0.000 0.956 38 N HN 0.536 8.826 8.380 0.044 0.117 0.442 39 Q N -1.329 118.489 119.800 0.030 0.000 2.079 39 Q HA -0.282 4.063 4.340 0.008 0.000 0.200 39 Q C 1.395 177.414 176.000 0.032 0.000 0.974 39 Q CA 2.848 58.667 55.803 0.027 0.000 0.840 39 Q CB 0.266 29.030 28.738 0.043 0.000 0.898 39 Q HN -0.534 7.669 8.270 0.048 0.095 0.430 40 H N -0.739 118.331 119.070 0.001 0.000 2.343 40 H HA -0.107 4.449 4.556 -0.000 0.000 0.303 40 H C 1.736 177.064 175.328 -0.001 0.000 1.068 40 H CA 2.373 58.421 56.048 -0.000 0.000 1.359 40 H CB -0.002 29.759 29.762 -0.001 0.000 1.402 40 H HN -0.429 7.857 8.280 0.175 0.100 0.515 41 L N -1.890 118.849 121.223 -0.805 0.000 2.211 41 L HA -0.335 3.371 4.340 -1.058 0.000 0.216 41 L C 0.304 176.970 176.870 -0.339 0.000 1.092 41 L CA 2.104 56.530 54.840 -0.690 0.000 0.767 41 L CB -0.220 41.674 42.059 -0.274 0.000 0.894 41 L HN -0.276 7.744 8.230 -0.350 0.000 0.437 42 R N -0.987 119.389 120.500 -0.206 0.000 2.936 42 R HA -0.428 3.859 4.340 -0.089 0.000 0.361 42 R C 0.226 176.466 176.300 -0.100 0.000 0.873 42 R CA 1.779 57.813 56.100 -0.109 0.000 1.041 42 R CB -1.471 28.792 30.300 -0.061 0.000 0.924 42 R HN -0.474 7.650 8.270 -0.183 0.037 0.401 43 G N 0.854 109.600 108.800 -0.090 0.000 2.485 43 G HA2 -0.218 3.716 3.960 -0.042 0.000 0.181 43 G HA3 -0.218 3.709 3.960 -0.054 0.000 0.181 43 G C -1.064 173.799 174.900 -0.062 0.000 0.999 43 G CA -0.566 44.497 45.100 -0.061 0.000 0.721 43 G HN -0.035 8.202 8.290 -0.089 0.000 0.486 44 L N 1.895 123.062 121.223 -0.094 0.000 2.276 44 L HA 0.119 4.434 4.340 -0.043 0.000 0.286 44 L C -0.175 176.667 176.870 -0.047 0.000 1.061 44 L CA -0.548 54.251 54.840 -0.068 0.000 0.807 44 L CB 0.248 42.249 42.059 -0.097 0.000 1.177 44 L HN 0.307 8.338 8.230 -0.135 0.118 0.429 45 S N 2.916 118.599 115.700 -0.028 0.000 2.564 45 S HA -0.201 4.256 4.470 -0.021 0.000 0.263 45 S C 0.820 175.407 174.600 -0.020 0.000 1.378 45 S CA 0.535 58.723 58.200 -0.020 0.000 0.996 45 S CB 0.853 64.045 63.200 -0.012 0.000 0.881 45 S HN 0.269 8.566 8.310 -0.022 0.000 0.555 46 K N 0.065 120.455 120.400 -0.016 0.000 2.280 46 K HA -0.307 4.003 4.320 -0.017 0.000 0.202 46 K C 1.970 178.564 176.600 -0.009 0.000 1.047 46 K CA 2.828 59.106 56.287 -0.014 0.000 0.942 46 K CB -0.231 32.263 32.500 -0.011 0.000 0.739 46 K HN 0.501 8.742 8.250 -0.014 0.000 0.457 47 E N -1.242 118.953 120.200 -0.008 0.000 2.190 47 E HA -0.131 4.217 4.350 -0.003 0.000 0.191 47 E C 1.854 178.454 176.600 -0.001 0.000 0.978 47 E CA 2.526 58.924 56.400 -0.003 0.000 0.839 47 E CB -0.280 29.419 29.700 -0.002 0.000 0.787 47 E HN 0.262 8.571 8.360 -0.009 0.046 0.473 48 E N -1.000 119.198 120.200 -0.003 0.000 2.427 48 E HA -0.172 4.183 4.350 0.008 0.000 0.196 48 E C 2.120 178.722 176.600 0.004 0.000 1.028 48 E CA 1.821 58.223 56.400 0.003 0.000 0.864 48 E CB -0.574 29.127 29.700 0.001 0.000 0.813 48 E HN -0.649 7.607 8.360 -0.007 0.100 0.514 49 I N -0.103 120.462 120.570 -0.007 0.000 2.480 49 I HA -0.372 3.792 4.170 -0.010 0.000 0.251 49 I C 0.974 177.094 176.117 0.004 0.000 1.124 49 I CA 3.465 64.760 61.300 -0.009 0.000 1.444 49 I CB 0.292 38.279 38.000 -0.022 0.000 1.098 49 I HN -0.501 7.546 8.210 -0.011 0.156 0.428 50 I N -0.469 120.103 120.570 0.003 0.000 2.394 50 I HA -0.466 3.708 4.170 0.006 0.000 0.251 50 I C 0.962 177.085 176.117 0.010 0.000 1.136 50 I CA 2.803 64.106 61.300 0.006 0.000 1.425 50 I CB -0.380 37.621 38.000 0.003 0.000 1.079 50 I HN -0.764 7.446 8.210 -0.001 0.000 0.425 51 Q N -2.593 117.214 119.800 0.011 0.000 2.226 51 Q HA -0.285 4.061 4.340 0.009 0.000 0.204 51 Q C 1.178 177.189 176.000 0.019 0.000 0.975 51 Q CA 2.481 58.291 55.803 0.013 0.000 0.866 51 Q CB 0.233 28.979 28.738 0.013 0.000 0.915 51 Q HN -0.580 7.681 8.270 0.010 0.015 0.440 52 L N -3.716 117.524 121.223 0.029 0.000 2.354 52 L HA -0.025 4.334 4.340 0.031 0.000 0.212 52 L C 1.472 178.361 176.870 0.032 0.000 1.091 52 L CA 1.201 56.065 54.840 0.040 0.000 0.828 52 L CB -0.019 42.090 42.059 0.082 0.000 0.973 52 L HN -0.900 7.213 8.230 0.028 0.134 0.461 53 K N -2.780 117.635 120.400 0.025 0.000 2.589 53 K HA -0.230 4.104 4.320 0.025 0.000 0.192 53 K C 0.023 176.632 176.600 0.015 0.000 1.029 53 K CA 1.418 57.717 56.287 0.020 0.000 1.031 53 K CB -0.590 31.918 32.500 0.014 0.000 0.821 53 K HN -0.487 7.683 8.250 0.023 0.094 0.502 54 Q N -2.066 117.743 119.800 0.014 0.000 2.389 54 Q HA -0.064 4.282 4.340 0.010 0.000 0.198 54 Q C 1.742 177.747 176.000 0.008 0.000 0.967 54 Q CA 2.076 57.885 55.803 0.010 0.000 0.863 54 Q CB 0.765 29.508 28.738 0.007 0.000 0.987 54 Q HN -0.545 7.616 8.270 0.015 0.117 0.557 55 R N -0.068 120.435 120.500 0.005 0.000 2.094 55 R HA -0.389 3.950 4.340 -0.002 0.000 0.239 55 R C 2.238 178.538 176.300 0.001 0.000 1.137 55 R CA 3.248 59.347 56.100 -0.002 0.000 0.943 55 R CB -0.389 29.905 30.300 -0.011 0.000 0.850 55 R HN -0.323 7.950 8.270 0.006 0.000 0.433 56 R N -1.823 118.680 120.500 0.005 0.000 2.154 56 R HA -0.376 3.967 4.340 0.005 0.000 0.248 56 R C 1.637 177.949 176.300 0.020 0.000 1.155 56 R CA 2.982 59.089 56.100 0.011 0.000 0.979 56 R CB -0.423 29.889 30.300 0.019 0.000 0.869 56 R HN -0.554 7.720 8.270 0.007 0.000 0.452 57 R N -3.739 116.771 120.500 0.018 0.000 2.193 57 R HA -0.095 4.258 4.340 0.023 0.000 0.213 57 R C 1.222 177.535 176.300 0.021 0.000 1.055 57 R CA 2.542 58.654 56.100 0.020 0.000 0.995 57 R CB -0.352 29.958 30.300 0.016 0.000 0.893 57 R HN -0.164 7.975 8.270 0.015 0.140 0.459 58 T N 2.393 116.957 114.554 0.018 0.000 2.851 58 T HA -0.135 4.227 4.350 0.020 0.000 0.262 58 T C 1.331 176.050 174.700 0.031 0.000 1.043 58 T CA 3.417 65.528 62.100 0.019 0.000 1.140 58 T CB 0.147 69.021 68.868 0.010 0.000 0.872 58 T HN -0.130 7.937 8.240 0.013 0.180 0.446 59 L N 1.323 122.564 121.223 0.031 0.000 1.989 59 L HA -0.374 4.004 4.340 0.064 0.000 0.211 59 L C 1.871 178.804 176.870 0.104 0.000 1.071 59 L CA 3.299 58.176 54.840 0.062 0.000 0.749 59 L CB -0.292 41.786 42.059 0.032 0.000 0.890 59 L HN 0.152 8.393 8.230 0.017 0.000 0.431 60 K N -3.903 116.547 120.400 0.082 0.000 2.293 60 K HA -0.351 4.025 4.320 0.094 0.000 0.204 60 K C 0.955 177.588 176.600 0.055 0.000 1.045 60 K CA 2.399 58.730 56.287 0.073 0.000 0.933 60 K CB -0.250 32.279 32.500 0.049 0.000 0.736 60 K HN -0.410 7.878 8.250 0.063 0.000 0.463 61 N N -2.716 116.014 118.700 0.050 0.000 2.508 61 N HA 0.035 4.792 4.740 0.029 0.000 0.186 61 N C 0.193 175.728 175.510 0.043 0.000 1.034 61 N CA 0.507 53.579 53.050 0.037 0.000 0.885 61 N CB 1.596 40.099 38.487 0.027 0.000 1.135 61 N HN -0.540 7.683 8.380 0.051 0.187 0.435 62 R N -0.655 119.877 120.500 0.055 0.000 3.016 62 R HA -0.121 4.245 4.340 0.042 0.000 0.285 62 R C 1.752 178.097 176.300 0.074 0.000 1.041 62 R CA 0.767 56.903 56.100 0.060 0.000 1.196 62 R CB 0.648 30.989 30.300 0.067 0.000 1.160 62 R HN -0.064 8.129 8.270 0.055 0.111 0.530 63 G N -0.359 108.482 108.800 0.069 0.000 2.550 63 G HA2 -0.302 3.675 3.960 0.028 0.000 0.222 63 G HA3 -0.302 3.694 3.960 0.060 0.000 0.222 63 G C -1.029 173.909 174.900 0.064 0.000 1.113 63 G CA 1.438 46.572 45.100 0.056 0.000 0.748 63 G HN 0.411 8.738 8.290 0.061 0.000 0.585 64 Y N 0.000 120.299 120.300 -0.001 0.000 0.000 64 Y HA 0.000 4.549 4.550 -0.002 0.000 0.000 64 Y CA 0.000 58.099 58.100 -0.001 0.000 0.000 64 Y CB 0.000 38.459 38.460 -0.002 0.000 0.000 64 Y HN 0.000 8.391 8.280 0.231 0.027 0.000