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 2kmo_1_A DATA FIRST_RESID 1 DATA SEQUENCE KKVcAcPKIL KPVcGSDGRT YANScIARcN GVSIKSEGSc PTGI 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 1 K HA 0.000 4.324 4.320 0.007 0.000 0.191 1 K C 0.000 176.602 176.600 0.004 0.000 0.988 1 K CA 0.000 56.290 56.287 0.005 0.000 0.838 1 K CB 0.000 32.503 32.500 0.005 0.000 1.064 2 K N 2.381 122.783 120.400 0.002 0.000 3.006 2 K HA 0.022 4.341 4.320 -0.000 0.000 0.265 2 K C -0.763 175.836 176.600 -0.001 0.000 1.279 2 K CA -0.284 56.003 56.287 -0.000 0.000 1.229 2 K CB -0.834 31.665 32.500 -0.001 0.000 1.555 2 K HN 0.019 8.270 8.250 0.003 0.000 0.300 3 V N 0.780 120.694 119.914 0.000 0.000 2.740 3 V HA -0.170 3.949 4.120 -0.001 0.000 0.303 3 V C 0.366 176.457 176.094 -0.005 0.000 1.054 3 V CA 0.347 62.647 62.300 -0.000 0.000 1.106 3 V CB 0.358 32.183 31.823 0.005 0.000 0.957 3 V HN -0.515 7.603 8.190 0.002 0.073 0.486 4 c N 4.546 123.140 118.600 -0.010 0.000 2.642 4 c HA -0.045 4.517 4.570 -0.013 0.000 0.420 4 c C 0.062 174.146 174.090 -0.009 0.000 1.349 4 c CA 0.149 56.469 56.329 -0.014 0.000 1.821 4 c CB 0.044 42.539 42.510 -0.025 0.000 2.637 4 c HN 0.111 8.334 8.230 -0.013 0.000 0.605 5 A N 5.809 128.624 122.820 -0.009 0.000 2.655 5 A HA 0.039 4.357 4.320 -0.003 0.000 0.297 5 A C -0.535 177.045 177.584 -0.007 0.000 1.461 5 A CA 0.439 52.473 52.037 -0.006 0.000 1.146 5 A CB -0.627 18.370 19.000 -0.005 0.000 1.108 5 A HN 0.281 8.425 8.150 -0.010 0.000 0.550 6 c N 4.178 122.776 118.600 -0.005 0.000 2.667 6 c HA 0.412 4.978 4.570 -0.006 0.000 0.323 6 c C -1.370 172.720 174.090 0.001 0.000 1.214 6 c CA -2.124 54.203 56.329 -0.004 0.000 1.721 6 c CB 1.308 43.815 42.510 -0.005 0.000 2.275 6 c HN 0.024 8.253 8.230 -0.002 0.000 0.491 7 P HA 0.221 4.642 4.420 0.003 0.000 0.276 7 P C -0.897 176.408 177.300 0.007 0.000 1.261 7 P CA -0.598 62.505 63.100 0.004 0.000 0.800 7 P CB 0.796 32.498 31.700 0.003 0.000 1.066 8 K N -0.794 119.611 120.400 0.007 0.000 2.486 8 K HA -0.002 4.324 4.320 0.011 0.000 0.194 8 K C 0.361 176.967 176.600 0.011 0.000 1.033 8 K CA 0.060 56.352 56.287 0.009 0.000 1.004 8 K CB 0.007 32.511 32.500 0.007 0.000 0.798 8 K HN 0.091 8.344 8.250 0.006 0.000 0.495 9 I N 1.208 121.784 120.570 0.010 0.000 2.752 9 I HA -0.156 4.020 4.170 0.009 0.000 0.289 9 I C 0.217 176.343 176.117 0.015 0.000 1.197 9 I CA -0.044 61.262 61.300 0.011 0.000 1.432 9 I CB 0.332 38.338 38.000 0.009 0.000 1.359 9 I HN -0.691 7.442 8.210 0.009 0.083 0.571 10 L N 9.687 130.919 121.223 0.014 0.000 2.384 10 L HA 0.057 4.409 4.340 0.019 0.000 0.258 10 L C -0.507 176.373 176.870 0.017 0.000 1.266 10 L CA 0.223 55.072 54.840 0.016 0.000 1.162 10 L CB -1.003 41.063 42.059 0.012 0.000 1.375 10 L HN 0.300 8.537 8.230 0.011 0.000 0.420 11 K N 2.278 122.692 120.400 0.022 0.000 3.022 11 K HA 0.415 4.747 4.320 0.020 0.000 0.178 11 K C -2.164 174.457 176.600 0.036 0.000 1.089 11 K CA -3.094 53.208 56.287 0.024 0.000 0.916 11 K CB 0.606 33.118 32.500 0.019 0.000 1.159 11 K HN -0.248 7.983 8.250 0.025 0.035 0.592 12 P HA 0.159 4.871 4.420 0.079 -0.245 0.271 12 P C -1.468 175.867 177.300 0.058 0.000 1.233 12 P CA -0.431 62.701 63.100 0.054 0.000 0.789 12 P CB 1.013 32.732 31.700 0.031 0.000 0.951 13 V N -7.140 112.828 119.914 0.091 0.000 3.049 13 V HA 0.313 4.673 4.120 0.060 -0.204 0.309 13 V C -1.937 174.212 176.094 0.092 0.000 1.148 13 V CA -3.008 59.350 62.300 0.096 0.000 0.990 13 V CB 2.325 34.221 31.823 0.121 0.000 1.039 13 V HN -0.360 7.903 8.190 0.122 0.000 0.430 14 c N 2.900 121.538 118.600 0.063 0.000 2.349 14 c HA 0.478 5.156 4.570 -0.021 -0.120 0.348 14 c C 0.723 174.877 174.090 0.107 0.000 1.223 14 c CA -1.832 54.519 56.329 0.036 0.000 1.746 14 c CB -0.769 41.749 42.510 0.014 0.000 2.360 14 c HN 0.544 8.702 8.230 0.057 0.106 0.533 15 G N 7.001 115.901 108.800 0.167 0.000 2.636 15 G HA2 0.095 4.385 3.960 0.301 0.000 0.246 15 G HA3 0.095 4.323 3.960 0.447 0.000 0.246 15 G C 0.404 175.379 174.900 0.125 0.000 1.216 15 G CA -0.186 45.083 45.100 0.281 0.000 0.854 15 G HN 0.874 9.170 8.290 0.010 0.000 0.572 16 S N 1.343 117.110 115.700 0.112 0.000 2.442 16 S HA -0.224 4.275 4.470 0.048 0.000 0.236 16 S C 0.913 175.544 174.600 0.052 0.000 1.007 16 S CA 3.299 61.537 58.200 0.064 0.000 0.965 16 S CB 0.020 63.250 63.200 0.050 0.000 0.773 16 S HN 0.426 8.815 8.310 0.130 0.000 0.504 17 D N -1.551 118.890 120.400 0.068 0.000 2.317 17 D HA -0.038 4.622 4.640 0.033 0.000 0.211 17 D C 1.031 177.338 176.300 0.011 0.000 0.966 17 D CA 0.227 54.253 54.000 0.043 0.000 0.876 17 D CB 0.733 41.572 40.800 0.065 0.000 0.927 17 D HN -0.122 8.280 8.370 0.112 0.034 0.519 18 G N -1.540 107.259 108.800 -0.002 0.000 2.195 18 G HA2 -0.385 3.559 3.960 -0.026 0.000 0.224 18 G HA3 -0.385 3.556 3.960 -0.030 0.000 0.224 18 G C -0.946 173.894 174.900 -0.099 0.000 0.990 18 G CA -0.322 44.756 45.100 -0.036 0.000 0.639 18 G HN -0.314 7.816 8.290 0.023 0.173 0.514 19 R N -0.041 120.362 120.500 -0.161 0.000 2.738 19 R HA -0.058 4.129 4.340 -0.256 0.000 0.268 19 R C -1.594 174.352 176.300 -0.591 0.000 1.062 19 R CA 0.137 56.024 56.100 -0.355 0.000 1.158 19 R CB 0.733 30.801 30.300 -0.387 0.000 1.046 19 R HN -0.073 8.065 8.270 -0.091 0.077 0.493 20 T N 4.045 118.243 114.554 -0.593 0.000 2.823 20 T HA 0.858 5.139 4.350 -0.443 -0.196 0.279 20 T C -0.357 173.999 174.700 -0.574 0.000 0.998 20 T CA -0.520 61.282 62.100 -0.498 0.000 0.994 20 T CB 1.323 70.068 68.868 -0.206 0.000 0.960 20 T HN 0.071 8.038 8.240 -0.454 0.000 0.448 21 Y N 3.525 123.825 120.300 -0.000 0.000 2.662 21 Y HA 0.306 4.856 4.550 -0.000 0.000 0.335 21 Y C -0.010 175.890 175.900 -0.000 0.000 1.066 21 Y CA -1.938 56.162 58.100 -0.000 0.000 1.116 21 Y CB 0.681 39.141 38.460 -0.000 0.000 1.308 21 Y HN -0.235 8.018 8.280 -0.045 0.000 0.502 22 A N 0.300 123.227 122.820 0.178 0.000 1.865 22 A HA -0.253 4.108 4.320 0.070 0.000 0.217 22 A C -0.709 176.923 177.584 0.081 0.000 1.191 22 A CA 2.501 54.594 52.037 0.093 0.000 0.623 22 A CB -0.272 18.768 19.000 0.066 0.000 0.826 22 A HN 0.328 8.596 8.150 0.198 0.000 0.444 23 N N -7.458 111.292 118.700 0.083 0.000 3.308 23 N HA 0.115 5.111 4.740 0.067 -0.215 0.276 23 N C 0.455 175.983 175.510 0.031 0.000 1.533 23 N CA -0.806 52.277 53.050 0.055 0.000 0.878 23 N CB 0.590 39.094 38.487 0.029 0.000 1.566 23 N HN -0.835 7.600 8.380 0.091 0.000 0.546 24 S N -0.306 115.402 115.700 0.013 0.000 2.383 24 S HA -0.333 4.124 4.470 -0.022 0.000 0.229 24 S C 1.899 176.468 174.600 -0.050 0.000 1.030 24 S CA 3.638 61.828 58.200 -0.017 0.000 1.002 24 S CB 0.030 63.226 63.200 -0.007 0.000 0.829 24 S HN 0.540 8.862 8.310 0.020 0.000 0.467 25 c N 0.560 119.139 118.600 -0.035 0.000 2.413 25 c HA -0.201 4.344 4.570 -0.041 0.000 0.276 25 c C 2.190 176.239 174.090 -0.067 0.000 1.236 25 c CA 2.877 59.181 56.329 -0.041 0.000 1.735 25 c CB -1.653 40.844 42.510 -0.022 0.000 2.031 25 c HN 0.103 8.378 8.230 -0.017 -0.055 0.474 26 I N 0.802 121.328 120.570 -0.073 0.000 2.333 26 I HA -0.316 3.803 4.170 -0.084 0.000 0.246 26 I C 1.039 177.006 176.117 -0.250 0.000 1.106 26 I CA 2.449 63.686 61.300 -0.105 0.000 1.411 26 I CB 0.238 38.215 38.000 -0.039 0.000 1.082 26 I HN -0.681 7.705 8.210 -0.047 -0.203 0.420 27 A N 0.474 123.076 122.820 -0.364 0.000 1.883 27 A HA -0.471 3.003 4.320 -1.410 0.000 0.217 27 A C 1.976 179.311 177.584 -0.416 0.000 1.186 27 A CA 3.637 55.245 52.037 -0.715 0.000 0.624 27 A CB -0.723 17.987 19.000 -0.483 0.000 0.822 27 A HN -0.063 7.957 8.150 -0.216 0.000 0.444 28 R N -3.346 117.023 120.500 -0.219 0.000 2.081 28 R HA -0.210 4.217 4.340 -0.121 -0.160 0.235 28 R C 2.943 179.171 176.300 -0.120 0.000 1.131 28 R CA 3.192 59.212 56.100 -0.133 0.000 0.960 28 R CB -0.500 29.750 30.300 -0.083 0.000 0.856 28 R HN 0.192 8.353 8.270 -0.183 0.000 0.436 29 c N -1.260 117.267 118.600 -0.120 0.000 2.450 29 c HA -0.097 4.434 4.570 -0.066 0.000 0.279 29 c C 1.634 175.669 174.090 -0.092 0.000 1.335 29 c CA 1.446 57.723 56.329 -0.087 0.000 1.749 29 c CB -1.788 40.680 42.510 -0.070 0.000 1.963 29 c HN -0.330 7.730 8.230 -0.138 0.088 0.501 30 N N -1.206 117.408 118.700 -0.143 0.000 2.573 30 N HA -0.103 4.594 4.740 -0.072 0.000 0.187 30 N C 0.756 176.214 175.510 -0.087 0.000 1.107 30 N CA 1.682 54.658 53.050 -0.124 0.000 0.918 30 N CB 0.421 38.780 38.487 -0.213 0.000 0.966 30 N HN -0.100 8.157 8.380 -0.205 0.000 0.448 31 G N -0.981 107.767 108.800 -0.087 0.000 2.132 31 G HA2 -0.265 3.667 3.960 -0.047 0.000 0.234 31 G HA3 -0.265 3.675 3.960 -0.034 0.000 0.234 31 G C -0.923 173.951 174.900 -0.044 0.000 0.989 31 G CA 0.226 45.295 45.100 -0.052 0.000 0.676 31 G HN -0.484 7.553 8.290 -0.106 0.190 0.522 32 V N -3.542 116.329 119.914 -0.072 0.000 2.919 32 V HA 0.271 4.388 4.120 -0.006 0.000 0.316 32 V C -0.909 175.161 176.094 -0.041 0.000 1.077 32 V CA -2.249 60.030 62.300 -0.035 0.000 0.977 32 V CB 2.396 34.223 31.823 0.007 0.000 1.039 32 V HN -0.911 7.203 8.190 -0.127 0.000 0.441 33 S N 0.795 116.494 115.700 -0.001 0.000 2.713 33 S HA 0.204 4.666 4.470 -0.013 0.000 0.283 33 S C -0.896 173.726 174.600 0.038 0.000 1.161 33 S CA -1.255 56.948 58.200 0.005 0.000 0.999 33 S CB 1.017 64.222 63.200 0.010 0.000 1.039 33 S HN 0.114 8.435 8.310 0.018 0.000 0.548 34 I N -2.561 118.032 120.570 0.037 0.000 2.437 34 I HA 0.641 5.018 4.170 0.102 -0.145 0.298 34 I C -1.016 175.128 176.117 0.045 0.000 0.984 34 I CA -1.246 60.091 61.300 0.063 0.000 1.214 34 I CB 2.018 40.053 38.000 0.058 0.000 1.365 34 I HN 0.083 8.305 8.210 0.020 0.000 0.469 35 K N 6.140 126.569 120.400 0.048 0.000 2.276 35 K HA 0.118 4.454 4.320 0.026 0.000 0.198 35 K C -0.085 176.530 176.600 0.026 0.000 1.052 35 K CA 0.052 56.358 56.287 0.032 0.000 0.984 35 K CB 1.306 33.824 32.500 0.029 0.000 0.836 35 K HN 0.871 9.159 8.250 0.064 0.000 0.490 36 S N -3.590 112.128 115.700 0.030 0.000 2.611 36 S HA 0.193 4.676 4.470 0.021 0.000 0.268 36 S C -2.051 172.566 174.600 0.030 0.000 1.156 36 S CA -0.898 57.316 58.200 0.024 0.000 0.817 36 S CB 1.877 65.087 63.200 0.016 0.000 1.122 36 S HN -0.635 7.699 8.310 0.041 0.000 0.466 37 E N 0.038 120.252 120.200 0.023 0.000 2.371 37 E HA -0.182 4.187 4.350 0.033 0.000 0.257 37 E C 0.650 177.262 176.600 0.020 0.000 1.134 37 E CA -0.160 56.255 56.400 0.024 0.000 0.919 37 E CB 0.385 30.096 29.700 0.018 0.000 1.025 37 E HN 0.112 8.483 8.360 0.018 0.000 0.438 38 G N -0.472 108.340 108.800 0.020 0.000 2.814 38 G HA2 -0.282 3.704 3.960 0.013 0.000 0.677 38 G HA3 -0.282 3.682 3.960 0.007 0.000 0.677 38 G C -1.068 173.836 174.900 0.006 0.000 1.429 38 G CA -0.788 44.319 45.100 0.012 0.000 0.868 38 G HN -0.125 8.181 8.290 0.026 0.000 0.553 39 S N -1.248 114.448 115.700 -0.005 0.000 2.568 39 S HA -0.217 4.231 4.470 -0.036 0.000 0.282 39 S C 0.296 174.880 174.600 -0.027 0.000 1.338 39 S CA 0.426 58.611 58.200 -0.025 0.000 1.045 39 S CB 0.856 64.038 63.200 -0.030 0.000 0.873 39 S HN 0.079 8.387 8.310 -0.004 0.000 0.516 40 c N 5.078 123.651 118.600 -0.044 0.000 2.466 40 c HA 0.227 4.783 4.570 -0.023 0.000 0.379 40 c C -0.861 173.207 174.090 -0.036 0.000 1.251 40 c CA -1.422 54.885 56.329 -0.037 0.000 2.263 40 c CB -0.202 42.281 42.510 -0.046 0.000 2.511 40 c HN 0.034 8.223 8.230 -0.069 0.000 0.573 41 P HA 0.176 4.582 4.420 -0.023 0.000 0.274 41 P C -0.835 176.449 177.300 -0.026 0.000 1.231 41 P CA -0.674 62.412 63.100 -0.022 0.000 0.790 41 P CB 0.890 32.580 31.700 -0.015 0.000 0.951 42 T N -0.697 113.842 114.554 -0.024 0.000 3.085 42 T HA -0.072 4.260 4.350 -0.029 0.000 0.263 42 T C 0.329 175.018 174.700 -0.018 0.000 1.127 42 T CA 0.400 62.486 62.100 -0.024 0.000 1.103 42 T CB -0.004 68.850 68.868 -0.022 0.000 0.921 42 T HN -0.063 8.163 8.240 -0.022 0.000 0.510 43 G N 1.318 110.109 108.800 -0.015 0.000 3.043 43 G HA2 -0.186 3.768 3.960 -0.010 0.000 0.239 43 G HA3 -0.186 3.767 3.960 -0.011 0.000 0.239 43 G C -0.728 174.167 174.900 -0.009 0.000 1.042 43 G CA -0.480 44.613 45.100 -0.011 0.000 1.189 43 G HN -0.008 8.211 8.290 -0.015 0.062 0.578 44 I N 0.000 120.565 120.570 -0.009 0.000 0.000 44 I HA 0.000 4.166 4.170 -0.007 0.000 0.000 44 I CA 0.000 61.296 61.300 -0.007 0.000 0.000 44 I CB 0.000 37.996 38.000 -0.007 0.000 0.000 44 I HN 0.000 8.205 8.210 -0.009 0.000 0.000