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 1kv4_6_A DATA FIRST_RESID 1 DATA SEQUENCE AKIPIKAIKT VGKAVGKGLR AINIASTAND VFNFLKPKKR 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 1 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 1 A C 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 K N 0.379 120.778 120.400 -0.001 0.000 2.123 2 K HA 0.243 4.563 4.320 -0.001 0.000 0.259 2 K C -0.372 176.228 176.600 -0.001 0.000 0.960 2 K CA -0.566 55.720 56.287 -0.001 0.000 0.872 2 K CB 1.177 33.677 32.500 -0.001 0.000 1.079 2 K HN -0.298 7.951 8.250 -0.001 0.000 0.440 3 I N 2.447 123.017 120.570 -0.001 0.000 2.494 3 I HA 0.079 4.248 4.170 -0.001 0.000 0.250 3 I C 0.054 176.171 176.117 -0.001 0.000 1.112 3 I CA 1.958 63.257 61.300 -0.001 0.000 1.438 3 I CB -0.570 37.430 38.000 -0.001 0.000 1.111 3 I HN 0.354 8.563 8.210 -0.001 0.000 0.431 4 P HA 0.058 4.478 4.420 -0.001 0.000 0.249 4 P C 0.787 178.086 177.300 -0.001 0.000 1.229 4 P CA 1.293 64.392 63.100 -0.001 0.000 0.788 4 P CB -0.381 31.318 31.700 -0.001 0.000 1.072 5 I N 0.592 121.161 120.570 -0.001 0.000 2.248 5 I HA -0.393 3.776 4.170 -0.001 0.000 0.248 5 I C 0.816 176.932 176.117 -0.001 0.000 1.107 5 I CA 2.883 64.183 61.300 -0.001 0.000 1.373 5 I CB -0.181 37.818 38.000 -0.001 0.000 1.055 5 I HN 0.109 8.248 8.210 -0.001 0.071 0.418 6 K N -1.352 119.047 120.400 -0.001 0.000 2.155 6 K HA -0.197 4.122 4.320 -0.001 0.000 0.203 6 K C 1.699 178.298 176.600 -0.002 0.000 1.052 6 K CA 3.015 59.301 56.287 -0.001 0.000 0.948 6 K CB -0.680 31.820 32.500 -0.001 0.000 0.728 6 K HN -0.509 7.726 8.250 -0.001 0.014 0.448 7 A N 0.336 123.155 122.820 -0.002 0.000 1.929 7 A HA -0.112 4.207 4.320 -0.002 0.000 0.216 7 A C 2.015 179.598 177.584 -0.002 0.000 1.176 7 A CA 2.411 54.447 52.037 -0.002 0.000 0.628 7 A CB -0.901 18.098 19.000 -0.002 0.000 0.816 7 A HN -0.785 7.237 8.150 -0.001 0.127 0.444 8 I N -2.383 118.186 120.570 -0.002 0.000 2.439 8 I HA -0.380 3.789 4.170 -0.002 0.000 0.251 8 I C 1.281 177.397 176.117 -0.002 0.000 1.139 8 I CA 2.935 64.234 61.300 -0.002 0.000 1.438 8 I CB 0.161 38.160 38.000 -0.002 0.000 1.085 8 I HN 0.333 8.542 8.210 -0.002 0.000 0.427 9 K N -1.295 119.104 120.400 -0.002 0.000 2.217 9 K HA -0.189 4.130 4.320 -0.002 0.000 0.202 9 K C 2.541 179.140 176.600 -0.002 0.000 1.051 9 K CA 2.533 58.819 56.287 -0.002 0.000 0.952 9 K CB -0.747 31.752 32.500 -0.002 0.000 0.736 9 K HN -0.557 7.692 8.250 -0.002 0.000 0.453 10 T N 2.580 117.133 114.554 -0.002 0.000 2.904 10 T HA -0.200 4.148 4.350 -0.002 0.000 0.267 10 T C 1.813 176.511 174.700 -0.002 0.000 1.059 10 T CA 3.990 66.089 62.100 -0.002 0.000 1.137 10 T CB -0.372 68.495 68.868 -0.002 0.000 0.879 10 T HN -0.510 7.607 8.240 -0.002 0.122 0.467 11 V N 1.127 121.039 119.914 -0.002 0.000 2.548 11 V HA -0.301 3.817 4.120 -0.003 0.000 0.249 11 V C 1.088 177.180 176.094 -0.003 0.000 1.055 11 V CA 3.286 65.584 62.300 -0.003 0.000 1.065 11 V CB -0.345 31.476 31.823 -0.002 0.000 0.681 11 V HN -0.617 7.572 8.190 -0.002 0.000 0.462 12 G N -2.232 106.566 108.800 -0.003 0.000 2.421 12 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.217 12 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.217 12 G C 0.641 175.539 174.900 -0.003 0.000 1.143 12 G CA 1.876 46.974 45.100 -0.003 0.000 0.784 12 G HN -0.414 7.874 8.290 -0.002 0.000 0.541 13 K N 0.695 121.093 120.400 -0.003 0.000 2.167 13 K HA -0.128 4.190 4.320 -0.003 0.000 0.203 13 K C 1.850 178.448 176.600 -0.003 0.000 1.052 13 K CA 2.251 58.536 56.287 -0.003 0.000 0.956 13 K CB -0.309 32.190 32.500 -0.003 0.000 0.735 13 K HN -0.537 7.712 8.250 -0.003 0.000 0.451 14 A N 0.276 123.094 122.820 -0.003 0.000 1.872 14 A HA -0.129 4.188 4.320 -0.004 0.000 0.214 14 A C 2.167 179.748 177.584 -0.004 0.000 1.187 14 A CA 2.908 54.942 52.037 -0.004 0.000 0.614 14 A CB -0.530 18.468 19.000 -0.004 0.000 0.826 14 A HN -0.397 7.751 8.150 -0.003 0.000 0.442 15 V N -2.766 117.145 119.914 -0.004 0.000 2.809 15 V HA -0.291 3.826 4.120 -0.005 0.000 0.256 15 V C 2.264 178.355 176.094 -0.004 0.000 1.080 15 V CA 2.229 64.527 62.300 -0.004 0.000 1.102 15 V CB -0.833 30.988 31.823 -0.004 0.000 0.705 15 V HN -0.358 7.830 8.190 -0.004 0.000 0.475 16 G N -1.156 107.641 108.800 -0.004 0.000 2.464 16 G HA2 -0.209 3.748 3.960 -0.004 0.000 0.217 16 G HA3 -0.209 3.749 3.960 -0.004 0.000 0.217 16 G C 0.967 175.864 174.900 -0.005 0.000 1.138 16 G CA 1.661 46.758 45.100 -0.004 0.000 0.793 16 G HN -0.378 7.784 8.290 -0.004 0.126 0.539 17 K N 2.073 122.470 120.400 -0.005 0.000 2.137 17 K HA -0.030 4.287 4.320 -0.005 0.000 0.202 17 K C 2.428 179.024 176.600 -0.006 0.000 1.052 17 K CA 2.246 58.530 56.287 -0.005 0.000 0.961 17 K CB 0.217 32.714 32.500 -0.005 0.000 0.741 17 K HN -0.424 7.722 8.250 -0.005 0.101 0.452 18 G N -1.152 107.645 108.800 -0.006 0.000 2.402 18 G HA2 -0.212 3.743 3.960 -0.008 0.000 0.216 18 G HA3 -0.212 3.744 3.960 -0.007 0.000 0.216 18 G C 0.954 175.850 174.900 -0.008 0.000 1.162 18 G CA 1.972 47.067 45.100 -0.007 0.000 0.777 18 G HN -0.159 8.127 8.290 -0.006 0.000 0.539 19 L N 0.452 121.671 121.223 -0.007 0.000 2.095 19 L HA -0.120 4.216 4.340 -0.007 0.000 0.204 19 L C 1.350 178.215 176.870 -0.007 0.000 1.080 19 L CA 2.604 57.439 54.840 -0.007 0.000 0.759 19 L CB 0.158 42.213 42.059 -0.006 0.000 0.914 19 L HN -0.704 7.522 8.230 -0.006 0.000 0.439 20 R N -0.622 119.874 120.500 -0.006 0.000 2.073 20 R HA -0.340 3.997 4.340 -0.006 0.000 0.234 20 R C 1.961 178.257 176.300 -0.007 0.000 1.134 20 R CA 1.788 57.885 56.100 -0.006 0.000 0.952 20 R CB -1.132 29.165 30.300 -0.005 0.000 0.850 20 R HN -0.490 7.776 8.270 -0.006 0.000 0.433 21 A N -1.543 121.272 122.820 -0.008 0.000 1.933 21 A HA -0.203 4.112 4.320 -0.009 0.000 0.218 21 A C 2.190 179.768 177.584 -0.011 0.000 1.175 21 A CA 2.904 54.935 52.037 -0.010 0.000 0.628 21 A CB -0.645 18.348 19.000 -0.010 0.000 0.814 21 A HN 0.221 8.247 8.150 -0.007 0.119 0.444 22 I N -3.492 117.071 120.570 -0.011 0.000 2.756 22 I HA -0.476 3.686 4.170 -0.014 0.000 0.262 22 I C 0.887 176.997 176.117 -0.011 0.000 1.225 22 I CA 2.792 64.085 61.300 -0.012 0.000 1.472 22 I CB -0.525 37.469 38.000 -0.011 0.000 1.094 22 I HN -0.402 7.706 8.210 -0.010 0.097 0.454 23 N N 2.236 120.930 118.700 -0.010 0.000 2.124 23 N HA -0.181 4.553 4.740 -0.010 0.000 0.188 23 N C 1.654 177.160 175.510 -0.008 0.000 1.045 23 N CA 3.694 56.738 53.050 -0.009 0.000 0.846 23 N CB 0.104 38.587 38.487 -0.008 0.000 1.020 23 N HN -0.445 7.740 8.380 -0.009 0.190 0.432 24 I N -1.992 118.574 120.570 -0.006 0.000 2.502 24 I HA -0.320 3.850 4.170 -0.001 0.000 0.258 24 I C 1.621 177.735 176.117 -0.006 0.000 1.172 24 I CA 2.897 64.195 61.300 -0.004 0.000 1.430 24 I CB -1.260 36.738 38.000 -0.003 0.000 1.086 24 I HN -0.125 8.081 8.210 -0.007 0.000 0.440 25 A N -1.685 121.129 122.820 -0.011 0.000 2.081 25 A HA -0.005 4.302 4.320 -0.021 0.000 0.214 25 A C 1.706 179.281 177.584 -0.015 0.000 1.158 25 A CA 2.221 54.247 52.037 -0.018 0.000 0.724 25 A CB -0.868 18.118 19.000 -0.023 0.000 0.826 25 A HN -0.148 7.930 8.150 -0.011 0.065 0.463 26 S N -0.881 114.813 115.700 -0.011 0.000 2.425 26 S HA -0.093 4.371 4.470 -0.010 0.000 0.225 26 S C 1.924 176.520 174.600 -0.006 0.000 1.024 26 S CA 3.129 61.323 58.200 -0.010 0.000 0.951 26 S CB 0.211 63.403 63.200 -0.013 0.000 0.796 26 S HN -0.045 8.025 8.310 -0.011 0.234 0.498 27 T N 3.612 118.163 114.554 -0.004 0.000 2.896 27 T HA -0.203 4.138 4.350 -0.014 0.000 0.263 27 T C 1.117 175.830 174.700 0.021 0.000 1.050 27 T CA 4.179 66.278 62.100 -0.002 0.000 1.140 27 T CB -0.154 68.713 68.868 -0.002 0.000 0.877 27 T HN 0.552 8.684 8.240 -0.005 0.106 0.457 28 A N -0.073 122.764 122.820 0.029 0.000 2.067 28 A HA -0.191 4.178 4.320 0.082 0.000 0.219 28 A C 1.680 179.327 177.584 0.106 0.000 1.158 28 A CA 2.782 54.856 52.037 0.061 0.000 0.661 28 A CB -0.719 18.298 19.000 0.029 0.000 0.801 28 A HN -0.369 7.789 8.150 0.014 0.000 0.452 29 N N -1.226 117.512 118.700 0.063 0.000 2.132 29 N HA -0.282 4.519 4.740 0.101 0.000 0.187 29 N C 1.675 177.273 175.510 0.145 0.000 1.038 29 N CA 2.773 55.877 53.050 0.091 0.000 0.846 29 N CB -0.267 38.237 38.487 0.028 0.000 1.012 29 N HN -0.640 7.618 8.380 0.029 0.140 0.429 30 D N 0.050 120.483 120.400 0.056 0.000 2.149 30 D HA -0.223 4.424 4.640 0.012 0.000 0.198 30 D C 2.569 178.871 176.300 0.003 0.000 0.990 30 D CA 2.831 56.827 54.000 -0.007 0.000 0.839 30 D CB -0.054 40.690 40.800 -0.093 0.000 0.948 30 D HN -0.658 7.728 8.370 0.026 0.000 0.460 31 V N -0.902 119.042 119.914 0.050 0.000 2.323 31 V HA -0.442 3.711 4.120 0.056 0.000 0.244 31 V C 1.495 177.686 176.094 0.161 0.000 1.041 31 V CA 3.978 66.330 62.300 0.087 0.000 1.025 31 V CB -0.047 31.822 31.823 0.076 0.000 0.656 31 V HN -0.185 8.023 8.190 0.052 0.014 0.451 32 F N -0.583 119.397 119.950 0.050 0.000 2.192 32 F HA -0.380 4.177 4.527 0.050 0.000 0.301 32 F C 0.018 175.867 175.800 0.082 0.000 1.079 32 F CA 2.731 60.763 58.000 0.054 0.000 1.303 32 F CB 0.237 39.257 39.000 0.033 0.000 1.024 32 F HN -0.154 8.198 8.300 0.297 0.127 0.494 33 N N -3.317 115.434 118.700 0.085 0.000 2.207 33 N HA -0.203 4.444 4.740 -0.156 0.000 0.182 33 N C 1.540 177.123 175.510 0.121 0.000 1.020 33 N CA 2.769 55.846 53.050 0.046 0.000 0.858 33 N CB 0.843 39.452 38.487 0.203 0.000 0.991 33 N HN -0.690 7.699 8.380 0.229 0.129 0.427 34 F N -2.776 117.130 119.950 -0.072 0.000 2.811 34 F HA -0.029 4.462 4.527 -0.061 0.000 0.301 34 F C 0.459 176.210 175.800 -0.082 0.000 1.151 34 F CA 0.738 58.701 58.000 -0.061 0.000 1.412 34 F CB 0.343 39.328 39.000 -0.025 0.000 1.113 34 F HN -0.817 7.604 8.300 0.346 0.086 0.579 35 L N -1.085 120.142 121.223 0.006 0.000 2.511 35 L HA 0.231 4.540 4.340 -0.052 0.000 0.252 35 L C -2.258 174.496 176.870 -0.194 0.000 1.542 35 L CA -0.117 54.687 54.840 -0.060 0.000 0.822 35 L CB 0.958 43.021 42.059 0.008 0.000 1.050 35 L HN -0.707 7.290 8.230 -0.035 0.212 0.516 36 K N 0.103 120.361 120.400 -0.237 0.000 2.901 36 K HA 0.493 4.594 4.320 -0.364 0.000 0.199 36 K C -1.649 174.854 176.600 -0.162 0.000 1.140 36 K CA -2.984 53.122 56.287 -0.302 0.000 1.030 36 K CB -1.491 30.773 32.500 -0.393 0.000 1.437 36 K HN -0.075 8.064 8.250 -0.186 0.000 0.552 37 P HA -0.288 4.092 4.420 -0.067 0.000 0.217 37 P C 0.301 177.567 177.300 -0.057 0.000 1.158 37 P CA 2.340 65.399 63.100 -0.068 0.000 0.887 37 P CB -0.126 31.548 31.700 -0.043 0.000 0.792 38 K N -4.468 115.902 120.400 -0.051 0.000 2.107 38 K HA -0.248 4.061 4.320 -0.018 0.000 0.211 38 K C 1.331 177.910 176.600 -0.035 0.000 1.049 38 K CA 2.346 58.616 56.287 -0.029 0.000 0.927 38 K CB -0.447 32.045 32.500 -0.012 0.000 0.714 38 K HN 0.369 8.578 8.250 -0.056 0.008 0.452 39 K N -6.541 113.825 120.400 -0.056 0.000 2.391 39 K HA 0.092 4.391 4.320 -0.035 0.000 0.197 39 K C -0.121 176.442 176.600 -0.061 0.000 1.087 39 K CA -0.270 55.987 56.287 -0.050 0.000 1.012 39 K CB 1.469 33.940 32.500 -0.049 0.000 0.925 39 K HN -0.037 8.051 8.250 -0.080 0.114 0.547 40 R N 3.340 123.792 120.500 -0.079 0.000 2.345 40 R HA -0.169 4.118 4.340 -0.089 0.000 0.331 40 R C -0.663 175.598 176.300 -0.064 0.000 1.067 40 R CA 0.370 56.419 56.100 -0.084 0.000 0.962 40 R CB -0.345 29.893 30.300 -0.103 0.000 0.987 40 R HN 0.259 8.265 8.270 -0.088 0.211 0.451 41 K N 6.486 126.851 120.400 -0.058 0.000 2.278 41 K HA -0.026 4.271 4.320 -0.039 0.000 0.289 41 K C -0.163 176.408 176.600 -0.047 0.000 1.080 41 K CA 0.052 56.312 56.287 -0.045 0.000 0.934 41 K CB -0.770 31.707 32.500 -0.039 0.000 1.093 41 K HN 0.257 8.470 8.250 -0.062 0.000 0.459 42 A N 0.000 122.795 122.820 -0.042 0.000 2.254 42 A HA 0.000 4.292 4.320 -0.046 0.000 0.244 42 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 42 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 42 A HN 0.000 8.127 8.150 -0.039 0.000 0.486