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 2wwa_1_J DATA FIRST_RESID 1 DATA SEQUENCE MANLRTQKRL AASVVGVGKR KVWLDPNETS EIAQANSRNA IRKLVKNGTI DATA SEQUENCE VKK 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 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.275 176.300 -0.041 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 1 M CB 0.000 32.557 32.600 -0.071 0.000 1.302 2 A N 2.415 125.213 122.820 -0.035 0.000 2.488 2 A HA 0.759 5.079 4.320 0.000 0.000 0.298 2 A C 0.057 177.626 177.584 -0.025 0.000 1.044 2 A CA 0.057 52.078 52.037 -0.027 0.000 0.693 2 A CB 1.305 20.291 19.000 -0.022 0.000 1.272 2 A HN 1.499 nan 8.150 nan 0.000 0.402 3 N N 0.051 118.739 118.700 -0.021 0.000 2.758 3 N HA -0.131 4.609 4.740 0.000 0.000 0.248 3 N C -0.421 175.077 175.510 -0.020 0.000 1.076 3 N CA 1.232 54.271 53.050 -0.018 0.000 0.696 3 N CB -1.432 37.046 38.487 -0.015 0.000 0.979 3 N HN 0.621 nan 8.380 nan 0.000 0.550 4 L N -0.308 120.900 121.223 -0.025 0.000 3.062 4 L HA 0.225 4.565 4.340 0.000 0.000 0.255 4 L C 1.916 178.773 176.870 -0.023 0.000 1.274 4 L CA -0.341 54.483 54.840 -0.028 0.000 1.047 4 L CB 0.122 42.157 42.059 -0.040 0.000 1.402 4 L HN 0.250 nan 8.230 nan 0.000 0.550 5 R N 0.220 120.710 120.500 -0.017 0.000 2.081 5 R HA -0.179 4.161 4.340 0.000 0.000 0.235 5 R C 2.112 178.405 176.300 -0.010 0.000 1.131 5 R CA 2.163 58.255 56.100 -0.013 0.000 0.960 5 R CB -0.048 30.246 30.300 -0.010 0.000 0.856 5 R HN 0.206 nan 8.270 nan 0.000 0.436 6 T N -0.106 114.442 114.554 -0.011 0.000 2.821 6 T HA -0.052 4.298 4.350 0.000 0.000 0.267 6 T C 1.527 176.222 174.700 -0.009 0.000 1.046 6 T CA 0.986 63.081 62.100 -0.009 0.000 1.139 6 T CB 0.072 68.935 68.868 -0.008 0.000 0.871 6 T HN 0.267 nan 8.240 nan 0.000 0.454 7 Q N -0.009 119.782 119.800 -0.014 0.000 2.360 7 Q HA 0.210 4.550 4.340 0.000 0.000 0.202 7 Q C 1.996 177.986 176.000 -0.016 0.000 0.915 7 Q CA 0.197 55.990 55.803 -0.016 0.000 0.943 7 Q CB 0.278 29.002 28.738 -0.024 0.000 1.064 7 Q HN 0.372 nan 8.270 nan 0.000 0.511 8 K N 0.661 121.053 120.400 -0.014 0.000 2.098 8 K HA 0.006 4.326 4.320 0.000 0.000 0.203 8 K C 1.920 178.520 176.600 0.000 0.000 1.051 8 K CA 0.520 56.802 56.287 -0.009 0.000 0.957 8 K CB 0.131 32.625 32.500 -0.009 0.000 0.738 8 K HN 0.094 nan 8.250 nan 0.000 0.447 9 R N 0.753 121.253 120.500 -0.001 0.000 2.066 9 R HA 0.002 4.342 4.340 0.000 0.000 0.232 9 R C 2.375 178.677 176.300 0.004 0.000 1.131 9 R CA 0.958 57.059 56.100 0.002 0.000 0.955 9 R CB -0.151 30.149 30.300 0.001 0.000 0.851 9 R HN 0.046 nan 8.270 nan 0.000 0.432 10 L N 0.117 121.341 121.223 0.002 0.000 2.072 10 L HA -0.033 4.307 4.340 0.000 0.000 0.205 10 L C 2.691 179.565 176.870 0.007 0.000 1.079 10 L CA 1.103 55.946 54.840 0.004 0.000 0.752 10 L CB -0.451 41.609 42.059 0.001 0.000 0.906 10 L HN 0.298 nan 8.230 nan 0.000 0.436 11 A N 0.085 122.910 122.820 0.008 0.000 1.933 11 A HA -0.141 4.180 4.320 0.000 0.000 0.218 11 A C 2.509 180.107 177.584 0.023 0.000 1.175 11 A CA 1.672 53.719 52.037 0.016 0.000 0.628 11 A CB -0.626 18.383 19.000 0.015 0.000 0.814 11 A HN 0.387 nan 8.150 nan 0.000 0.444 12 A N -1.045 121.787 122.820 0.020 0.000 1.930 12 A HA -0.053 4.267 4.320 0.000 0.000 0.217 12 A C 2.455 180.050 177.584 0.018 0.000 1.175 12 A CA 1.988 54.039 52.037 0.023 0.000 0.627 12 A CB -0.852 18.160 19.000 0.020 0.000 0.815 12 A HN 0.511 nan 8.150 nan 0.000 0.443 13 S N -0.961 114.747 115.700 0.014 0.000 2.383 13 S HA -0.109 4.362 4.470 0.000 0.000 0.227 13 S C 1.863 176.470 174.600 0.012 0.000 1.026 13 S CA 1.480 59.686 58.200 0.011 0.000 0.981 13 S CB -0.355 62.850 63.200 0.008 0.000 0.818 13 S HN 0.401 nan 8.310 nan 0.000 0.472 14 V N 1.927 121.849 119.914 0.013 0.000 2.871 14 V HA 0.033 4.153 4.120 0.000 0.000 0.256 14 V C 1.837 177.940 176.094 0.015 0.000 1.082 14 V CA 1.543 63.851 62.300 0.013 0.000 1.105 14 V CB 0.359 32.190 31.823 0.013 0.000 0.713 14 V HN 0.610 nan 8.190 nan 0.000 0.473 15 V N -1.929 117.996 119.914 0.018 0.000 3.621 15 V HA 0.557 4.677 4.120 0.000 0.000 0.285 15 V C 1.280 177.384 176.094 0.017 0.000 1.346 15 V CA 0.450 62.762 62.300 0.020 0.000 1.104 15 V CB -0.641 31.198 31.823 0.027 0.000 0.913 15 V HN 0.810 nan 8.190 nan 0.000 0.432 16 G N 0.136 108.945 108.800 0.015 0.000 2.359 16 G HA2 -0.124 3.836 3.960 0.000 0.000 0.298 16 G HA3 -0.124 3.836 3.960 0.000 0.000 0.298 16 G C -0.385 174.523 174.900 0.013 0.000 1.030 16 G CA 0.620 45.727 45.100 0.012 0.000 1.149 16 G HN 1.146 nan 8.290 nan 0.000 0.512 17 V N -0.543 119.380 119.914 0.016 0.000 3.160 17 V HA 0.858 4.978 4.120 0.000 0.000 0.310 17 V C 1.346 177.450 176.094 0.017 0.000 1.181 17 V CA 0.374 62.684 62.300 0.018 0.000 1.047 17 V CB 1.970 33.807 31.823 0.023 0.000 1.068 17 V HN 0.844 nan 8.190 nan 0.000 0.441 18 G N 0.379 109.190 108.800 0.017 0.000 2.920 18 G HA2 0.097 4.057 3.960 0.000 0.000 0.208 18 G HA3 0.097 4.057 3.960 0.000 0.000 0.208 18 G C 0.693 175.603 174.900 0.017 0.000 1.159 18 G CA 0.784 45.893 45.100 0.015 0.000 0.784 18 G HN 0.960 nan 8.290 nan 0.000 0.535 19 K N -2.417 117.996 120.400 0.022 0.000 3.534 19 K HA -0.192 4.129 4.320 0.000 0.000 0.264 19 K C 1.671 178.288 176.600 0.028 0.000 1.227 19 K CA 1.036 57.337 56.287 0.023 0.000 0.971 19 K CB -0.842 31.666 32.500 0.015 0.000 1.352 19 K HN 0.275 nan 8.250 nan 0.000 0.524 20 R N 2.139 122.658 120.500 0.030 0.000 2.075 20 R HA 0.150 4.490 4.340 0.000 0.000 0.220 20 R C 1.625 177.957 176.300 0.053 0.000 1.118 20 R CA 1.782 57.903 56.100 0.036 0.000 0.986 20 R CB 0.080 30.397 30.300 0.028 0.000 0.884 20 R HN 0.220 nan 8.270 nan 0.000 0.439 21 K N -0.274 120.156 120.400 0.050 0.000 2.097 21 K HA 0.016 4.336 4.320 0.000 0.000 0.205 21 K C 0.376 177.032 176.600 0.093 0.000 1.050 21 K CA 0.800 57.122 56.287 0.059 0.000 0.938 21 K CB -0.211 32.312 32.500 0.039 0.000 0.718 21 K HN 0.019 nan 8.250 nan 0.000 0.442 22 V N 1.211 121.180 119.914 0.091 0.000 2.673 22 V HA -0.059 4.061 4.120 0.000 0.000 0.303 22 V C -0.973 175.235 176.094 0.191 0.000 1.046 22 V CA 0.153 62.526 62.300 0.121 0.000 1.126 22 V CB 0.312 32.182 31.823 0.078 0.000 0.934 22 V HN 0.291 nan 8.190 nan 0.000 0.487 23 W N 6.722 128.022 121.300 -0.000 0.000 2.702 23 W HA 0.678 5.338 4.660 -0.000 0.000 0.331 23 W C -1.688 174.831 176.519 -0.000 0.000 1.049 23 W CA -0.938 56.407 57.345 -0.000 0.000 1.230 23 W CB 1.537 30.997 29.460 -0.000 0.000 1.408 23 W HN 0.439 nan 8.180 nan 0.000 0.492 24 L N 5.088 126.000 121.223 -0.517 0.000 2.362 24 L HA 0.261 4.601 4.340 0.000 0.000 0.275 24 L C -0.229 175.926 176.870 -1.191 0.000 0.998 24 L CA -0.565 53.934 54.840 -0.568 0.000 0.820 24 L CB 1.561 43.428 42.059 -0.321 0.000 1.270 24 L HN 0.385 nan 8.230 nan 0.000 0.415 25 D N 4.027 123.806 120.400 -1.034 0.000 2.425 25 D HA 0.136 4.776 4.640 0.000 0.000 0.247 25 D C -1.735 174.268 176.300 -0.495 0.000 1.147 25 D CA -0.952 52.483 54.000 -0.942 0.000 0.879 25 D CB 1.382 41.982 40.800 -0.333 0.000 1.179 25 D HN 0.271 nan 8.370 nan 0.000 0.456 26 P HA -0.016 nan 4.420 nan 0.000 0.221 26 P C 0.798 178.031 177.300 -0.110 0.000 1.155 26 P CA 0.606 63.592 63.100 -0.189 0.000 0.812 26 P CB 0.227 31.862 31.700 -0.109 0.000 0.801 27 N N 0.013 118.668 118.700 -0.074 0.000 2.171 27 N HA -0.119 4.621 4.740 0.000 0.000 0.184 27 N C 0.903 176.388 175.510 -0.041 0.000 1.021 27 N CA 1.106 54.136 53.050 -0.034 0.000 0.854 27 N CB -0.158 38.329 38.487 0.001 0.000 0.994 27 N HN 0.069 nan 8.380 nan 0.000 0.426 28 E N -1.002 119.164 120.200 -0.058 0.000 2.609 28 E HA 0.049 4.399 4.350 0.000 0.000 0.208 28 E C 0.382 176.939 176.600 -0.071 0.000 1.013 28 E CA -0.153 56.219 56.400 -0.047 0.000 1.093 28 E CB 0.453 30.137 29.700 -0.026 0.000 1.129 28 E HN 0.208 nan 8.360 nan 0.000 0.450 29 T N -0.375 114.125 114.554 -0.091 0.000 2.833 29 T HA -0.130 4.220 4.350 0.000 0.000 0.269 29 T C 1.940 176.599 174.700 -0.067 0.000 1.054 29 T CA 1.687 63.727 62.100 -0.100 0.000 1.135 29 T CB 0.051 68.854 68.868 -0.109 0.000 0.869 29 T HN 0.103 nan 8.240 nan 0.000 0.466 30 S N 0.963 116.634 115.700 -0.049 0.000 2.383 30 S HA -0.044 4.426 4.470 0.000 0.000 0.227 30 S C 1.888 176.470 174.600 -0.030 0.000 1.026 30 S CA 0.832 59.011 58.200 -0.035 0.000 0.981 30 S CB -0.167 63.017 63.200 -0.027 0.000 0.818 30 S HN 0.569 nan 8.310 nan 0.000 0.472 31 E N 0.901 121.082 120.200 -0.030 0.000 2.371 31 E HA 0.139 4.489 4.350 0.000 0.000 0.194 31 E C 1.804 178.389 176.600 -0.024 0.000 1.012 31 E CA 0.300 56.686 56.400 -0.022 0.000 0.860 31 E CB -0.193 29.498 29.700 -0.016 0.000 0.811 31 E HN 0.537 nan 8.360 nan 0.000 0.502 32 I N 0.958 121.506 120.570 -0.038 0.000 2.406 32 I HA -0.133 4.037 4.170 0.000 0.000 0.249 32 I C 2.429 178.526 176.117 -0.033 0.000 1.122 32 I CA 0.781 62.058 61.300 -0.039 0.000 1.431 32 I CB -0.284 37.678 38.000 -0.063 0.000 1.087 32 I HN -0.031 nan 8.210 nan 0.000 0.424 33 A N 0.051 122.850 122.820 -0.035 0.000 1.902 33 A HA -0.218 4.102 4.320 0.000 0.000 0.217 33 A C 1.723 179.295 177.584 -0.020 0.000 1.181 33 A CA 1.212 53.232 52.037 -0.029 0.000 0.623 33 A CB -0.467 18.515 19.000 -0.029 0.000 0.818 33 A HN 0.377 nan 8.150 nan 0.000 0.443 34 Q N -0.511 119.279 119.800 -0.018 0.000 2.553 34 Q HA 0.586 4.927 4.340 0.000 0.000 0.221 34 Q C -0.039 175.955 176.000 -0.011 0.000 1.219 34 Q CA 0.461 56.256 55.803 -0.013 0.000 0.955 34 Q CB 0.282 29.013 28.738 -0.011 0.000 1.399 34 Q HN 0.443 nan 8.270 nan 0.000 0.551 35 A N 3.219 126.034 122.820 -0.009 0.000 1.632 35 A HA 0.250 4.570 4.320 0.000 0.000 0.140 35 A C -0.172 177.409 177.584 -0.005 0.000 1.521 35 A CA 0.141 52.174 52.037 -0.006 0.000 1.881 35 A CB -0.032 18.964 19.000 -0.007 0.000 1.797 35 A HN 0.693 nan 8.150 nan 0.000 1.234 36 N N -0.899 117.797 118.700 -0.006 0.000 2.754 36 N HA -0.103 4.638 4.740 0.000 0.000 0.248 36 N C -0.354 175.154 175.510 -0.003 0.000 1.093 36 N CA 0.890 53.937 53.050 -0.005 0.000 0.699 36 N CB -1.108 37.376 38.487 -0.006 0.000 1.016 36 N HN 0.671 nan 8.380 nan 0.000 0.552 37 S N -1.703 113.996 115.700 -0.001 0.000 2.611 37 S HA 0.492 4.962 4.470 0.000 0.000 0.268 37 S C -0.162 174.439 174.600 0.002 0.000 1.156 37 S CA -0.868 57.332 58.200 0.000 0.000 0.817 37 S CB 1.378 64.578 63.200 0.000 0.000 1.122 37 S HN 0.243 nan 8.310 nan 0.000 0.466 38 R N 0.674 121.176 120.500 0.003 0.000 2.362 38 R HA 0.252 4.592 4.340 0.000 0.000 0.227 38 R C 0.780 177.083 176.300 0.005 0.000 0.905 38 R CA 0.226 56.329 56.100 0.004 0.000 1.067 38 R CB -0.079 30.223 30.300 0.004 0.000 1.078 38 R HN 0.552 nan 8.270 nan 0.000 0.516 39 N N -0.217 118.485 118.700 0.005 0.000 2.197 39 N HA 0.096 4.836 4.740 0.000 0.000 0.201 39 N C 0.969 176.483 175.510 0.006 0.000 1.148 39 N CA 0.130 53.183 53.050 0.005 0.000 0.883 39 N CB 0.652 39.141 38.487 0.004 0.000 1.012 39 N HN 0.108 nan 8.380 nan 0.000 0.507 40 A N 0.198 123.021 122.820 0.005 0.000 2.238 40 A HA 0.188 4.508 4.320 0.000 0.000 0.210 40 A C 1.525 179.112 177.584 0.006 0.000 1.179 40 A CA 0.180 52.219 52.037 0.004 0.000 0.827 40 A CB -0.540 18.461 19.000 0.001 0.000 0.856 40 A HN 0.496 nan 8.150 nan 0.000 0.488 41 I N -5.411 115.164 120.570 0.008 0.000 4.018 41 I HA 0.263 4.434 4.170 0.000 0.000 0.337 41 I C 1.742 177.868 176.117 0.016 0.000 1.327 41 I CA -0.051 61.255 61.300 0.011 0.000 1.100 41 I CB 0.031 38.037 38.000 0.010 0.000 1.025 41 I HN 0.010 nan 8.210 nan 0.000 0.396 42 R N 2.045 122.553 120.500 0.013 0.000 2.090 42 R HA -0.069 4.271 4.340 0.000 0.000 0.228 42 R C 2.252 178.562 176.300 0.016 0.000 1.110 42 R CA 1.444 57.553 56.100 0.015 0.000 0.973 42 R CB -0.124 30.183 30.300 0.011 0.000 0.869 42 R HN 0.371 nan 8.270 nan 0.000 0.440 43 K N 1.189 121.598 120.400 0.014 0.000 2.026 43 K HA -0.124 4.196 4.320 0.000 0.000 0.208 43 K C 1.964 178.576 176.600 0.021 0.000 1.048 43 K CA 1.217 57.513 56.287 0.015 0.000 0.929 43 K CB -0.067 32.440 32.500 0.011 0.000 0.713 43 K HN 0.081 nan 8.250 nan 0.000 0.439 44 L N 0.562 121.798 121.223 0.022 0.000 2.056 44 L HA -0.153 4.187 4.340 0.000 0.000 0.207 44 L C 2.395 179.293 176.870 0.046 0.000 1.078 44 L CA 0.700 55.558 54.840 0.030 0.000 0.749 44 L CB -0.327 41.746 42.059 0.023 0.000 0.901 44 L HN 0.044 nan 8.230 nan 0.000 0.433 45 V N -0.026 119.914 119.914 0.043 0.000 2.343 45 V HA -0.301 3.819 4.120 0.000 0.000 0.247 45 V C 2.552 178.672 176.094 0.043 0.000 1.051 45 V CA 1.795 64.125 62.300 0.050 0.000 1.036 45 V CB -0.449 31.398 31.823 0.040 0.000 0.654 45 V HN 0.402 nan 8.190 nan 0.000 0.451 46 K N 0.012 120.432 120.400 0.032 0.000 2.097 46 K HA -0.164 4.156 4.320 0.000 0.000 0.205 46 K C 1.934 178.551 176.600 0.028 0.000 1.050 46 K CA 1.709 58.011 56.287 0.025 0.000 0.938 46 K CB -0.143 32.368 32.500 0.019 0.000 0.718 46 K HN 0.553 nan 8.250 nan 0.000 0.442 47 N N -0.983 117.737 118.700 0.034 0.000 2.120 47 N HA -0.094 4.646 4.740 0.000 0.000 0.188 47 N C 0.886 176.426 175.510 0.050 0.000 1.024 47 N CA 1.431 54.504 53.050 0.038 0.000 0.852 47 N CB 0.159 38.670 38.487 0.039 0.000 1.003 47 N HN 0.384 nan 8.380 nan 0.000 0.424 48 G N -1.714 107.127 108.800 0.070 0.000 2.159 48 G HA2 -0.198 3.763 3.960 0.000 0.000 0.170 48 G HA3 -0.198 3.763 3.960 0.000 0.000 0.170 48 G C 0.845 175.852 174.900 0.178 0.000 1.007 48 G CA 0.388 45.544 45.100 0.093 0.000 0.672 48 G HN 0.267 nan 8.290 nan 0.000 0.507 49 T N 0.475 115.121 114.554 0.155 0.000 2.821 49 T HA 0.203 4.553 4.350 0.000 0.000 0.267 49 T C 1.193 176.026 174.700 0.221 0.000 1.046 49 T CA 1.225 63.423 62.100 0.163 0.000 1.139 49 T CB 0.211 69.119 68.868 0.067 0.000 0.871 49 T HN 0.464 nan 8.240 nan 0.000 0.454 50 I N 2.122 122.811 120.570 0.198 0.000 2.433 50 I HA 0.515 4.685 4.170 0.000 0.000 0.292 50 I C -0.523 175.735 176.117 0.235 0.000 1.001 50 I CA -1.106 60.329 61.300 0.224 0.000 1.119 50 I CB 2.063 40.128 38.000 0.110 0.000 1.289 50 I HN -0.050 nan 8.210 nan 0.000 0.438 51 V N 2.707 122.803 119.914 0.304 0.000 3.141 51 V HA 0.657 4.777 4.120 0.000 0.000 0.312 51 V C -0.973 175.194 176.094 0.121 0.000 1.157 51 V CA -0.911 61.470 62.300 0.135 0.000 1.041 51 V CB 2.136 33.950 31.823 -0.015 0.000 1.071 51 V HN 0.782 nan 8.190 nan 0.000 0.441 52 K N 1.584 122.011 120.400 0.044 0.000 2.345 52 K HA 0.565 4.885 4.320 0.000 0.000 0.255 52 K C -0.617 175.984 176.600 0.001 0.000 0.934 52 K CA -0.789 55.522 56.287 0.039 0.000 0.801 52 K CB 1.888 34.406 32.500 0.030 0.000 1.137 52 K HN 0.819 nan 8.250 nan 0.000 0.424 53 K N 0.000 120.406 120.400 0.009 0.000 0.000 53 K HA 0.000 4.320 4.320 0.000 0.000 0.000 53 K CA 0.000 56.280 56.287 -0.012 0.000 0.000 53 K CB 0.000 32.497 32.500 -0.005 0.000 0.000 53 K HN 0.000 nan 8.250 nan 0.000 0.000