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 1u7j_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDYLRELYKL EQQAMKLYRE ASERVGDPVL AKILEDEEKH IEWLETING 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 M HA 0.000 4.476 4.480 -0.007 0.000 0.227 1 M C 0.000 176.338 176.300 0.063 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 D N 2.704 123.182 120.400 0.131 0.000 2.430 2 D HA 0.150 4.852 4.640 0.103 0.000 0.289 2 D C 0.057 176.490 176.300 0.222 0.000 1.215 2 D CA 0.471 54.560 54.000 0.149 0.000 0.838 2 D CB 1.205 42.077 40.800 0.120 0.000 1.290 2 D HN 0.306 8.780 8.370 0.173 0.000 0.521 3 Y N 1.323 121.641 120.300 0.030 0.000 2.014 3 Y HA -0.356 4.212 4.550 0.030 0.000 0.270 3 Y C 2.189 178.120 175.900 0.052 0.000 1.145 3 Y CA 2.349 60.470 58.100 0.034 0.000 1.106 3 Y CB -0.340 38.137 38.460 0.027 0.000 0.968 3 Y HN -0.159 8.384 8.280 0.439 0.000 0.484 4 L N -3.916 117.458 121.223 0.253 0.000 2.191 4 L HA -0.115 4.337 4.340 0.187 0.000 0.212 4 L C 1.572 178.565 176.870 0.204 0.000 1.103 4 L CA 3.141 58.102 54.840 0.201 0.000 0.769 4 L CB -0.967 41.202 42.059 0.183 0.000 0.908 4 L HN -0.280 8.110 8.230 0.267 0.000 0.438 5 R N -0.359 120.235 120.500 0.157 0.000 2.075 5 R HA -0.301 4.121 4.340 0.137 0.000 0.232 5 R C 2.716 179.094 176.300 0.130 0.000 1.126 5 R CA 3.141 59.315 56.100 0.124 0.000 0.963 5 R CB -1.070 29.270 30.300 0.066 0.000 0.858 5 R HN 0.187 8.519 8.270 0.149 0.027 0.435 6 E N -0.891 119.371 120.200 0.103 0.000 2.110 6 E HA -0.279 4.111 4.350 0.067 0.000 0.193 6 E C 2.336 178.985 176.600 0.083 0.000 0.988 6 E CA 2.806 59.250 56.400 0.073 0.000 0.804 6 E CB -0.186 29.531 29.700 0.029 0.000 0.745 6 E HN -0.446 7.977 8.360 0.105 0.000 0.458 7 L N -1.503 119.779 121.223 0.100 0.000 2.005 7 L HA -0.358 4.017 4.340 0.058 0.000 0.207 7 L C 1.911 178.852 176.870 0.120 0.000 1.072 7 L CA 3.055 57.949 54.840 0.090 0.000 0.744 7 L CB -0.269 41.840 42.059 0.083 0.000 0.895 7 L HN -0.476 7.746 8.230 0.112 0.076 0.433 8 Y N 0.118 120.450 120.300 0.055 0.000 2.081 8 Y HA -0.513 4.072 4.550 0.059 0.000 0.280 8 Y C 2.050 177.977 175.900 0.045 0.000 1.163 8 Y CA 4.228 62.360 58.100 0.052 0.000 1.135 8 Y CB -0.073 38.416 38.460 0.048 0.000 0.970 8 Y HN 0.459 8.815 8.280 0.302 0.106 0.498 9 K N -2.842 117.709 120.400 0.252 0.000 2.555 9 K HA -0.239 4.182 4.320 0.168 0.000 0.193 9 K C 0.573 177.234 176.600 0.101 0.000 1.032 9 K CA 2.341 58.719 56.287 0.152 0.000 1.004 9 K CB -0.463 32.098 32.500 0.101 0.000 0.804 9 K HN 0.030 8.428 8.250 0.247 0.000 0.496 10 L N -2.125 119.154 121.223 0.093 0.000 2.547 10 L HA 0.044 4.420 4.340 0.059 0.000 0.218 10 L C 1.524 178.437 176.870 0.071 0.000 1.048 10 L CA 1.760 56.641 54.840 0.068 0.000 0.859 10 L CB 1.202 43.293 42.059 0.053 0.000 1.128 10 L HN -0.357 7.741 8.230 0.109 0.197 0.483 11 E N 0.457 120.693 120.200 0.061 0.000 2.072 11 E HA -0.288 4.114 4.350 0.087 0.000 0.190 11 E C 2.753 179.373 176.600 0.034 0.000 0.982 11 E CA 3.561 59.990 56.400 0.048 0.000 0.803 11 E CB -0.231 29.470 29.700 0.001 0.000 0.755 11 E HN 0.454 8.742 8.360 0.059 0.108 0.453 12 Q N -0.719 119.096 119.800 0.025 0.000 2.119 12 Q HA -0.266 4.090 4.340 0.026 0.000 0.201 12 Q C 2.504 178.547 176.000 0.072 0.000 0.972 12 Q CA 3.034 58.871 55.803 0.057 0.000 0.847 12 Q CB -0.311 28.513 28.738 0.145 0.000 0.903 12 Q HN 0.042 8.332 8.270 0.032 0.000 0.433 13 Q N -0.433 119.411 119.800 0.073 0.000 2.084 13 Q HA -0.298 4.068 4.340 0.044 0.000 0.202 13 Q C 2.284 178.304 176.000 0.033 0.000 0.978 13 Q CA 3.046 58.878 55.803 0.049 0.000 0.844 13 Q CB -0.123 28.642 28.738 0.044 0.000 0.898 13 Q HN -0.160 8.160 8.270 0.084 0.000 0.426 14 A N -0.596 122.259 122.820 0.059 0.000 1.877 14 A HA -0.282 4.016 4.320 -0.036 0.000 0.216 14 A C 1.938 179.620 177.584 0.163 0.000 1.186 14 A CA 2.964 55.048 52.037 0.078 0.000 0.620 14 A CB -0.652 18.458 19.000 0.184 0.000 0.822 14 A HN 0.101 8.295 8.150 0.072 0.000 0.443 15 M N -0.027 119.680 119.600 0.178 0.000 2.082 15 M HA -0.486 4.147 4.480 0.255 0.000 0.258 15 M C 1.688 178.052 176.300 0.108 0.000 1.069 15 M CA 2.555 57.952 55.300 0.160 0.000 1.102 15 M CB -0.741 31.898 32.600 0.064 0.000 1.336 15 M HN 0.186 8.555 8.290 0.131 0.000 0.404 16 K N -1.674 118.762 120.400 0.059 0.000 2.074 16 K HA -0.350 3.991 4.320 0.034 0.000 0.209 16 K C 2.627 179.232 176.600 0.008 0.000 1.048 16 K CA 3.494 59.800 56.287 0.031 0.000 0.926 16 K CB -0.394 32.119 32.500 0.022 0.000 0.713 16 K HN -0.032 8.253 8.250 0.058 0.000 0.444 17 L N -1.512 119.689 121.223 -0.036 0.000 2.095 17 L HA -0.290 4.003 4.340 -0.078 0.000 0.204 17 L C 2.116 178.909 176.870 -0.128 0.000 1.080 17 L CA 2.776 57.548 54.840 -0.114 0.000 0.759 17 L CB -0.234 41.699 42.059 -0.210 0.000 0.914 17 L HN -0.783 7.344 8.230 -0.034 0.083 0.439 18 Y N -1.164 119.129 120.300 -0.011 0.000 2.165 18 Y HA -0.479 4.062 4.550 -0.015 0.000 0.286 18 Y C 2.373 178.261 175.900 -0.019 0.000 1.155 18 Y CA 3.722 61.811 58.100 -0.017 0.000 1.164 18 Y CB -0.504 37.941 38.460 -0.026 0.000 0.978 18 Y HN 0.283 8.533 8.280 -0.050 0.000 0.513 19 R N -2.642 117.937 120.500 0.131 0.000 2.115 19 R HA -0.361 4.018 4.340 0.066 0.000 0.230 19 R C 1.880 178.201 176.300 0.036 0.000 1.111 19 R CA 2.796 58.935 56.100 0.066 0.000 0.976 19 R CB -0.453 29.873 30.300 0.043 0.000 0.870 19 R HN 0.055 8.409 8.270 0.141 0.000 0.445 20 E N -0.029 120.183 120.200 0.020 0.000 2.028 20 E HA -0.225 4.128 4.350 0.006 0.000 0.190 20 E C 2.039 178.640 176.600 0.001 0.000 0.984 20 E CA 2.281 58.683 56.400 0.003 0.000 0.800 20 E CB -0.040 29.653 29.700 -0.012 0.000 0.758 20 E HN -0.610 7.677 8.360 0.018 0.084 0.448 21 A N -1.566 121.250 122.820 -0.007 0.000 2.070 21 A HA -0.176 4.136 4.320 -0.013 0.000 0.220 21 A C 1.748 179.338 177.584 0.011 0.000 1.159 21 A CA 2.337 54.368 52.037 -0.009 0.000 0.656 21 A CB -0.944 18.036 19.000 -0.034 0.000 0.800 21 A HN -0.039 8.099 8.150 -0.019 0.000 0.453 22 S N -1.096 114.620 115.700 0.027 0.000 2.365 22 S HA -0.473 4.021 4.470 0.039 0.000 0.225 22 S C 1.888 176.498 174.600 0.017 0.000 1.039 22 S CA 3.746 61.964 58.200 0.030 0.000 1.033 22 S CB -0.257 62.963 63.200 0.033 0.000 0.887 22 S HN -0.223 8.062 8.310 0.034 0.044 0.447 23 E N -1.532 118.675 120.200 0.011 0.000 2.409 23 E HA -0.198 4.156 4.350 0.006 0.000 0.198 23 E C 1.321 177.923 176.600 0.004 0.000 1.024 23 E CA 1.911 58.314 56.400 0.006 0.000 0.861 23 E CB 0.001 29.703 29.700 0.004 0.000 0.788 23 E HN 0.006 8.373 8.360 0.012 0.000 0.521 24 R N -2.217 118.285 120.500 0.004 0.000 2.342 24 R HA 0.033 4.373 4.340 0.001 0.000 0.204 24 R C 1.891 178.192 176.300 0.003 0.000 0.882 24 R CA 1.042 57.143 56.100 0.001 0.000 1.041 24 R CB 1.384 31.683 30.300 -0.002 0.000 1.188 24 R HN -0.385 7.710 8.270 0.006 0.178 0.598 25 V N -0.822 119.096 119.914 0.006 0.000 2.407 25 V HA -0.088 4.035 4.120 0.007 0.000 0.245 25 V C 1.075 177.176 176.094 0.012 0.000 1.041 25 V CA 1.621 63.927 62.300 0.010 0.000 1.040 25 V CB 0.602 32.435 31.823 0.018 0.000 0.671 25 V HN 0.209 8.404 8.190 0.008 0.000 0.455 26 G N -0.014 108.793 108.800 0.012 0.000 2.246 26 G HA2 -0.444 3.521 3.960 0.009 0.000 0.273 26 G HA3 -0.444 3.520 3.960 0.007 0.000 0.273 26 G C -1.117 173.789 174.900 0.010 0.000 1.055 26 G CA 0.441 45.547 45.100 0.009 0.000 0.851 26 G HN -0.346 7.953 8.290 0.013 0.000 0.500 27 D N -0.296 120.113 120.400 0.014 0.000 2.481 27 D HA 0.358 5.003 4.640 0.009 0.000 0.244 27 D C -0.821 175.485 176.300 0.010 0.000 1.057 27 D CA -2.571 51.437 54.000 0.013 0.000 0.848 27 D CB 1.818 42.629 40.800 0.018 0.000 1.388 27 D HN -0.390 7.991 8.370 0.019 0.000 0.475 28 P HA -0.032 4.386 4.420 -0.004 0.000 0.222 28 P C 0.598 177.892 177.300 -0.011 0.000 1.153 28 P CA 1.684 64.781 63.100 -0.004 0.000 0.798 28 P CB 0.551 32.247 31.700 -0.007 0.000 0.796 29 V N -1.057 118.852 119.914 -0.009 0.000 2.759 29 V HA -0.206 3.893 4.120 -0.034 0.000 0.256 29 V C 1.413 177.488 176.094 -0.033 0.000 1.080 29 V CA 2.223 64.509 62.300 -0.023 0.000 1.101 29 V CB -0.482 31.331 31.823 -0.017 0.000 0.698 29 V HN -0.004 8.185 8.190 -0.002 0.000 0.477 30 L N -0.528 120.696 121.223 0.002 0.000 2.046 30 L HA -0.352 4.002 4.340 0.023 0.000 0.208 30 L C 1.444 178.303 176.870 -0.018 0.000 1.077 30 L CA 3.436 58.292 54.840 0.027 0.000 0.747 30 L CB -0.843 41.268 42.059 0.087 0.000 0.896 30 L HN -0.667 7.549 8.230 0.016 0.024 0.432 31 A N -2.104 120.704 122.820 -0.019 0.000 1.898 31 A HA -0.454 3.850 4.320 -0.027 0.000 0.216 31 A C 1.490 179.033 177.584 -0.067 0.000 1.181 31 A CA 2.974 54.991 52.037 -0.034 0.000 0.620 31 A CB -0.806 18.180 19.000 -0.022 0.000 0.819 31 A HN -0.510 7.635 8.150 -0.009 0.000 0.442 32 K N -1.057 119.300 120.400 -0.072 0.000 2.103 32 K HA -0.289 3.980 4.320 -0.085 0.000 0.207 32 K C 2.288 178.800 176.600 -0.146 0.000 1.048 32 K CA 2.848 59.079 56.287 -0.093 0.000 0.930 32 K CB -0.048 32.408 32.500 -0.073 0.000 0.716 32 K HN -0.730 7.487 8.250 -0.055 0.000 0.444 33 I N -1.796 118.658 120.570 -0.194 0.000 2.361 33 I HA -0.347 3.792 4.170 -0.308 -0.154 0.251 33 I C 1.752 177.673 176.117 -0.325 0.000 1.133 33 I CA 3.517 64.620 61.300 -0.328 0.000 1.413 33 I CB 0.045 37.725 38.000 -0.534 0.000 1.073 33 I HN -0.115 8.000 8.210 -0.159 0.000 0.424 34 L N -1.683 119.409 121.223 -0.217 0.000 2.046 34 L HA -0.383 3.856 4.340 -0.168 0.000 0.208 34 L C 2.313 179.076 176.870 -0.178 0.000 1.077 34 L CA 3.297 58.040 54.840 -0.162 0.000 0.747 34 L CB -0.957 41.051 42.059 -0.085 0.000 0.896 34 L HN -0.770 7.266 8.230 -0.169 0.094 0.432 35 E N -0.877 119.222 120.200 -0.168 0.000 2.110 35 E HA -0.315 3.939 4.350 -0.159 0.000 0.193 35 E C 2.452 178.910 176.600 -0.237 0.000 0.988 35 E CA 3.071 59.368 56.400 -0.172 0.000 0.804 35 E CB -0.679 28.943 29.700 -0.130 0.000 0.745 35 E HN -0.551 7.718 8.360 -0.151 0.000 0.458 36 D N -0.742 119.493 120.400 -0.274 0.000 2.084 36 D HA -0.242 4.204 4.640 -0.322 0.000 0.194 36 D C 2.358 178.296 176.300 -0.604 0.000 0.990 36 D CA 3.176 56.946 54.000 -0.383 0.000 0.826 36 D CB -0.362 40.224 40.800 -0.356 0.000 0.971 36 D HN -0.608 7.614 8.370 -0.247 0.000 0.453 37 E N -1.754 118.141 120.200 -0.508 0.000 2.268 37 E HA -0.216 3.751 4.350 -0.638 0.000 0.195 37 E C 2.250 178.681 176.600 -0.283 0.000 0.995 37 E CA 1.594 57.736 56.400 -0.430 0.000 0.836 37 E CB -0.483 29.070 29.700 -0.246 0.000 0.763 37 E HN -0.148 7.969 8.360 -0.406 0.000 0.491 38 E N -0.649 119.390 120.200 -0.269 0.000 2.085 38 E HA -0.338 3.901 4.350 -0.186 0.000 0.194 38 E C 2.288 178.694 176.600 -0.322 0.000 0.994 38 E CA 2.834 59.093 56.400 -0.236 0.000 0.801 38 E CB -0.295 29.285 29.700 -0.199 0.000 0.743 38 E HN -0.106 8.077 8.360 -0.269 0.016 0.453 39 K N -1.223 118.890 120.400 -0.477 0.000 2.097 39 K HA -0.283 3.495 4.320 -0.902 0.000 0.206 39 K C 2.454 178.672 176.600 -0.636 0.000 1.049 39 K CA 2.721 58.480 56.287 -0.880 0.000 0.933 39 K CB -0.418 31.269 32.500 -1.355 0.000 0.717 39 K HN -0.552 7.428 8.250 -0.450 0.000 0.442 40 H N -3.152 115.705 119.070 -0.355 0.000 2.561 40 H HA -0.174 4.489 4.556 0.178 0.000 0.278 40 H C 0.627 175.895 175.328 -0.101 0.000 1.014 40 H CA 1.295 57.308 56.048 -0.058 0.000 1.211 40 H CB 0.139 29.887 29.762 -0.023 0.000 1.365 40 H HN -0.770 7.302 8.280 -0.210 0.082 0.594 41 I N -3.457 117.060 120.570 -0.088 0.000 3.172 41 I HA 0.002 3.998 4.170 -0.290 0.000 0.278 41 I C 1.059 177.108 176.117 -0.113 0.000 1.174 41 I CA -0.256 60.923 61.300 -0.202 0.000 1.445 41 I CB 0.906 38.748 38.000 -0.262 0.000 1.175 41 I HN -0.622 7.316 8.210 -0.148 0.183 0.447 42 E N 2.197 122.316 120.200 -0.134 0.000 2.051 42 E HA -0.248 4.086 4.350 -0.026 0.000 0.192 42 E C 2.684 179.326 176.600 0.069 0.000 0.991 42 E CA 3.789 60.138 56.400 -0.086 0.000 0.799 42 E CB -0.164 29.404 29.700 -0.220 0.000 0.748 42 E HN -0.298 7.933 8.360 -0.216 0.000 0.449 43 W N -1.701 119.608 121.300 0.015 0.000 2.425 43 W HA -0.173 4.496 4.660 0.015 0.000 0.277 43 W C 2.312 178.835 176.519 0.007 0.000 1.231 43 W CA 2.461 59.812 57.345 0.011 0.000 1.248 43 W CB -0.785 28.679 29.460 0.006 0.000 1.117 43 W HN 0.495 8.608 8.180 -0.112 0.000 0.568 44 L N -0.598 120.745 121.223 0.200 0.000 1.989 44 L HA -0.451 3.966 4.340 0.129 0.000 0.211 44 L C 2.610 179.575 176.870 0.158 0.000 1.071 44 L CA 3.405 58.320 54.840 0.125 0.000 0.749 44 L CB -0.237 41.814 42.059 -0.014 0.000 0.890 44 L HN -0.405 7.788 8.230 0.152 0.128 0.431 45 E N -2.152 118.148 120.200 0.167 0.000 2.204 45 E HA -0.235 4.388 4.350 0.195 -0.156 0.194 45 E C 2.642 179.322 176.600 0.132 0.000 0.989 45 E CA 2.413 58.917 56.400 0.175 0.000 0.824 45 E CB -0.074 29.734 29.700 0.180 0.000 0.756 45 E HN -0.488 7.951 8.360 0.131 0.000 0.477 46 T N 2.473 117.112 114.554 0.141 0.000 2.833 46 T HA -0.284 4.127 4.350 0.101 0.000 0.269 46 T C 1.922 176.677 174.700 0.092 0.000 1.054 46 T CA 4.246 66.420 62.100 0.123 0.000 1.135 46 T CB -0.259 68.710 68.868 0.169 0.000 0.869 46 T HN -0.511 7.731 8.240 0.164 0.096 0.466 47 I N 0.366 120.996 120.570 0.100 0.000 3.083 47 I HA -0.211 3.988 4.170 0.049 0.000 0.273 47 I C 0.272 176.425 176.117 0.060 0.000 1.297 47 I CA 0.481 61.825 61.300 0.073 0.000 1.452 47 I CB -0.170 37.881 38.000 0.085 0.000 1.078 47 I HN -0.317 7.835 8.210 0.128 0.135 0.484 48 N N -0.397 118.342 118.700 0.065 0.000 2.443 48 N HA -0.134 4.629 4.740 0.039 0.000 0.184 48 N C 0.696 176.219 175.510 0.021 0.000 1.037 48 N CA 1.110 54.187 53.050 0.045 0.000 0.896 48 N CB -0.053 38.466 38.487 0.053 0.000 0.959 48 N HN -0.530 7.817 8.380 0.081 0.081 0.442 49 G N 0.000 108.813 108.800 0.021 0.000 5.446 49 G HA2 0.000 nan 3.960 nan 0.000 0.244 49 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 49 G CA 0.000 45.105 45.100 0.009 0.000 0.502 49 G HN 0.000 8.243 8.290 0.032 0.067 0.925