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 1fd4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIGDPVTcLK SGAIcHPVFc PRRYKQIGTc GLPGTKccKK P 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.904 174.900 0.008 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 I N 1.670 122.246 120.570 0.009 0.000 2.325 2 I HA 0.513 4.681 4.170 -0.003 0.000 0.291 2 I C 1.032 177.154 176.117 0.008 0.000 1.019 2 I CA 0.247 61.552 61.300 0.009 0.000 1.302 2 I CB 1.588 39.595 38.000 0.012 0.000 1.401 2 I HN 0.714 nan 8.210 nan 0.000 0.485 3 G N 4.450 113.254 108.800 0.006 0.000 4.530 3 G HA2 0.279 4.238 3.960 -0.003 0.000 0.284 3 G HA3 0.279 4.238 3.960 -0.003 0.000 0.284 3 G C -0.717 174.185 174.900 0.003 0.000 1.008 3 G CA -0.171 44.932 45.100 0.005 0.000 0.770 3 G HN 0.734 nan 8.290 nan 0.000 0.424 4 D N -2.191 118.210 120.400 0.002 0.000 2.609 4 D HA 0.480 5.118 4.640 -0.003 0.000 0.239 4 D C -2.357 173.941 176.300 -0.002 0.000 1.229 4 D CA -1.438 52.561 54.000 -0.001 0.000 0.808 4 D CB 2.049 42.849 40.800 -0.001 0.000 1.448 4 D HN -0.165 nan 8.370 nan 0.000 0.433 5 P HA -0.071 nan 4.420 nan 0.000 0.217 5 P C 1.414 178.711 177.300 -0.005 0.000 1.151 5 P CA 0.429 63.524 63.100 -0.008 0.000 0.828 5 P CB 0.220 31.912 31.700 -0.014 0.000 0.788 6 V N -0.384 119.527 119.914 -0.004 0.000 2.358 6 V HA -0.215 3.903 4.120 -0.003 0.000 0.246 6 V C 2.298 178.392 176.094 0.001 0.000 1.047 6 V CA 2.474 64.773 62.300 -0.002 0.000 1.035 6 V CB -1.854 29.968 31.823 -0.002 0.000 0.658 6 V HN 0.171 nan 8.190 nan 0.000 0.452 7 T N -1.166 113.389 114.554 0.002 0.000 2.788 7 T HA -0.260 4.088 4.350 -0.003 0.000 0.268 7 T C 1.969 176.674 174.700 0.007 0.000 1.044 7 T CA 1.750 63.853 62.100 0.004 0.000 1.139 7 T CB -0.594 68.277 68.868 0.004 0.000 0.867 7 T HN 0.629 nan 8.240 nan 0.000 0.454 8 c N 1.062 119.666 118.600 0.007 0.000 2.436 8 c HA 0.001 4.569 4.570 -0.003 0.000 0.277 8 c C 2.590 176.688 174.090 0.014 0.000 1.241 8 c CA 0.602 56.938 56.329 0.012 0.000 1.721 8 c CB -1.430 41.086 42.510 0.009 0.000 2.043 8 c HN 0.550 nan 8.230 nan 0.000 0.472 9 L N 0.460 121.689 121.223 0.009 0.000 2.156 9 L HA -0.072 4.266 4.340 -0.003 0.000 0.208 9 L C 2.757 179.634 176.870 0.012 0.000 1.095 9 L CA 1.447 56.294 54.840 0.011 0.000 0.770 9 L CB -0.585 41.475 42.059 0.003 0.000 0.914 9 L HN 0.343 nan 8.230 nan 0.000 0.439 10 K N -0.123 120.282 120.400 0.009 0.000 2.147 10 K HA -0.146 4.173 4.320 -0.003 0.000 0.205 10 K C 2.180 178.786 176.600 0.011 0.000 1.049 10 K CA 1.598 57.890 56.287 0.008 0.000 0.936 10 K CB -0.157 32.347 32.500 0.006 0.000 0.722 10 K HN 0.355 nan 8.250 nan 0.000 0.446 11 S N -0.625 115.083 115.700 0.014 0.000 2.607 11 S HA 0.043 4.512 4.470 -0.003 0.000 0.224 11 S C 1.288 175.901 174.600 0.020 0.000 0.969 11 S CA 0.587 58.797 58.200 0.016 0.000 0.927 11 S CB 0.137 63.347 63.200 0.017 0.000 0.772 11 S HN 0.437 nan 8.310 nan 0.000 0.533 12 G N 0.218 109.033 108.800 0.024 0.000 2.141 12 G HA2 -0.050 3.908 3.960 -0.003 0.000 0.242 12 G HA3 -0.050 3.908 3.960 -0.003 0.000 0.242 12 G C 0.260 175.192 174.900 0.053 0.000 0.982 12 G CA 0.034 45.153 45.100 0.032 0.000 0.662 12 G HN 1.192 nan 8.290 nan 0.000 0.527 13 A N -0.447 122.407 122.820 0.056 0.000 2.239 13 A HA 0.916 5.234 4.320 -0.003 0.000 0.303 13 A C 0.595 178.224 177.584 0.074 0.000 1.114 13 A CA -0.110 51.978 52.037 0.086 0.000 0.871 13 A CB 0.532 19.573 19.000 0.067 0.000 1.201 13 A HN 1.672 nan 8.150 nan 0.000 0.506 14 I N -3.063 117.550 120.570 0.072 0.000 2.648 14 I HA 0.632 4.800 4.170 -0.003 0.000 0.304 14 I C -0.964 175.144 176.117 -0.014 0.000 1.009 14 I CA -0.793 60.509 61.300 0.003 0.000 1.114 14 I CB 1.730 39.685 38.000 -0.075 0.000 1.293 14 I HN 0.373 nan 8.210 nan 0.000 0.449 15 c N 4.277 122.855 118.600 -0.036 0.000 2.255 15 c HA 0.520 5.088 4.570 -0.003 0.000 0.326 15 c C -0.212 173.835 174.090 -0.071 0.000 1.258 15 c CA -0.051 56.254 56.329 -0.040 0.000 1.676 15 c CB -0.819 41.666 42.510 -0.043 0.000 2.314 15 c HN 0.676 nan 8.230 nan 0.000 0.509 16 H N 3.828 122.799 119.070 -0.166 0.000 2.609 16 H HA 0.397 4.951 4.556 -0.002 0.000 0.344 16 H C -2.705 172.493 175.328 -0.218 0.000 1.040 16 H CA -1.590 54.308 56.048 -0.249 0.000 1.216 16 H CB 2.299 31.831 29.762 -0.382 0.000 1.529 16 H HN 0.340 nan 8.280 nan 0.000 0.519 17 P HA 0.009 nan 4.420 nan 0.000 0.271 17 P C 0.749 178.083 177.300 0.056 0.000 1.216 17 P CA 0.178 63.254 63.100 -0.040 0.000 0.776 17 P CB 1.345 32.997 31.700 -0.080 0.000 0.881 18 V N -0.129 119.834 119.914 0.083 0.000 0.449 18 V HA -0.324 3.794 4.120 -0.003 0.000 0.092 18 V C 0.506 176.748 176.094 0.247 0.000 2.531 18 V CA 2.419 64.823 62.300 0.173 0.000 3.708 18 V CB -2.537 29.451 31.823 0.275 0.000 0.981 18 V HN 0.748 nan 8.190 nan 0.000 1.031 19 F N -2.864 117.117 119.950 0.052 0.000 2.711 19 F HA 0.778 5.304 4.527 -0.002 0.000 0.313 19 F C -0.615 175.064 175.800 -0.202 0.000 1.141 19 F CA -1.027 56.941 58.000 -0.054 0.000 0.941 19 F CB 1.414 40.372 39.000 -0.070 0.000 1.349 19 F HN -0.080 nan 8.300 nan 0.000 0.464 20 c N 3.338 121.914 118.600 -0.040 0.000 2.273 20 c HA 0.603 5.171 4.570 -0.003 0.000 0.328 20 c C -2.017 172.089 174.090 0.028 0.000 1.275 20 c CA -1.030 55.203 56.329 -0.160 0.000 1.704 20 c CB 0.280 42.802 42.510 0.020 0.000 2.326 20 c HN 0.516 nan 8.230 nan 0.000 0.517 21 P HA 0.127 nan 4.420 nan 0.000 0.273 21 P C -0.122 177.299 177.300 0.202 0.000 1.250 21 P CA -0.453 62.706 63.100 0.098 0.000 0.793 21 P CB 0.456 32.106 31.700 -0.084 0.000 1.011 22 R N 1.257 121.869 120.500 0.186 0.000 2.500 22 R HA -0.152 4.186 4.340 -0.003 0.000 0.281 22 R C 0.835 177.250 176.300 0.191 0.000 0.953 22 R CA 0.955 57.144 56.100 0.149 0.000 1.108 22 R CB -0.208 30.156 30.300 0.105 0.000 0.901 22 R HN 0.517 nan 8.270 nan 0.000 0.410 23 R N 0.509 121.070 120.500 0.102 0.000 3.606 23 R HA -0.264 4.074 4.340 -0.003 0.000 0.439 23 R C -0.587 175.670 176.300 -0.071 0.000 0.585 23 R CA 1.619 57.719 56.100 0.000 0.000 1.521 23 R CB -1.492 28.777 30.300 -0.051 0.000 2.112 23 R HN 0.547 nan 8.270 nan 0.000 0.375 24 Y N 1.846 122.147 120.300 0.003 0.000 2.299 24 Y HA 0.370 4.918 4.550 -0.002 0.000 0.326 24 Y C 0.807 176.706 175.900 -0.002 0.000 1.164 24 Y CA 0.052 58.149 58.100 -0.005 0.000 1.234 24 Y CB 0.913 39.359 38.460 -0.024 0.000 1.219 24 Y HN -0.154 nan 8.280 nan 0.000 0.497 25 K N 2.132 122.604 120.400 0.120 0.000 2.259 25 K HA 0.273 4.591 4.320 -0.003 0.000 0.249 25 K C -0.935 175.713 176.600 0.081 0.000 0.942 25 K CA -1.178 55.156 56.287 0.077 0.000 0.816 25 K CB 2.175 34.696 32.500 0.034 0.000 1.155 25 K HN 0.618 nan 8.250 nan 0.000 0.428 26 Q N 2.921 122.757 119.800 0.061 0.000 2.313 26 Q HA 0.123 4.461 4.340 -0.003 0.000 0.266 26 Q C 0.370 176.394 176.000 0.040 0.000 0.989 26 Q CA 0.069 55.901 55.803 0.050 0.000 0.890 26 Q CB 0.440 29.202 28.738 0.041 0.000 1.200 26 Q HN 0.769 nan 8.270 nan 0.000 0.396 27 I N 0.396 120.989 120.570 0.038 0.000 4.338 27 I HA 0.608 4.776 4.170 -0.003 0.000 0.329 27 I C 0.381 176.512 176.117 0.024 0.000 1.378 27 I CA -0.021 61.296 61.300 0.029 0.000 1.170 27 I CB 0.845 38.863 38.000 0.031 0.000 1.206 27 I HN 0.653 nan 8.210 nan 0.000 0.432 28 G N 1.309 110.124 108.800 0.024 0.000 2.360 28 G HA2 0.362 4.321 3.960 -0.003 0.000 0.276 28 G HA3 0.362 4.321 3.960 -0.003 0.000 0.276 28 G C -0.918 173.992 174.900 0.018 0.000 1.256 28 G CA 0.116 45.227 45.100 0.019 0.000 0.890 28 G HN 0.312 nan 8.290 nan 0.000 0.486 29 T N -3.230 111.332 114.554 0.013 0.000 2.910 29 T HA 0.533 4.882 4.350 -0.003 0.000 0.287 29 T C 0.034 174.738 174.700 0.006 0.000 1.050 29 T CA -0.098 62.008 62.100 0.011 0.000 1.011 29 T CB 1.642 70.516 68.868 0.010 0.000 1.195 29 T HN 1.020 nan 8.240 nan 0.000 0.540 30 c N 1.045 119.646 118.600 0.001 0.000 2.563 30 c HA 0.725 5.294 4.570 -0.003 0.000 0.307 30 c C 2.076 176.164 174.090 -0.004 0.000 1.371 30 c CA 0.044 56.371 56.329 -0.004 0.000 1.772 30 c CB -1.541 40.962 42.510 -0.011 0.000 2.283 30 c HN 1.335 nan 8.230 nan 0.000 0.570 31 G N 1.572 110.372 108.800 -0.001 0.000 2.708 31 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.229 31 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.229 31 G C 0.206 175.105 174.900 -0.001 0.000 1.236 31 G CA 0.194 45.294 45.100 -0.001 0.000 0.749 31 G HN 0.499 nan 8.290 nan 0.000 0.515 32 L N 2.533 123.753 121.223 -0.005 0.000 2.461 32 L HA 0.385 4.723 4.340 -0.003 0.000 0.272 32 L C -1.798 175.071 176.870 -0.001 0.000 1.197 32 L CA -1.814 53.023 54.840 -0.005 0.000 0.836 32 L CB 0.136 42.189 42.059 -0.011 0.000 1.105 32 L HN 0.029 nan 8.230 nan 0.000 0.477 33 P HA -0.018 nan 4.420 nan 0.000 0.262 33 P C 0.827 178.133 177.300 0.010 0.000 1.182 33 P CA 0.875 63.979 63.100 0.006 0.000 0.761 33 P CB 0.604 32.307 31.700 0.006 0.000 0.795 34 G N 2.110 110.920 108.800 0.017 0.000 2.205 34 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.269 34 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.269 34 G C 0.381 175.295 174.900 0.023 0.000 0.977 34 G CA 0.693 45.809 45.100 0.026 0.000 0.652 34 G HN 0.797 nan 8.290 nan 0.000 0.539 35 T N -0.756 113.804 114.554 0.009 0.000 2.901 35 T HA 0.582 4.930 4.350 -0.003 0.000 0.301 35 T C -0.029 174.676 174.700 0.007 0.000 1.012 35 T CA -0.200 61.900 62.100 -0.000 0.000 1.135 35 T CB 1.943 70.803 68.868 -0.014 0.000 0.936 35 T HN 0.184 nan 8.240 nan 0.000 0.539 36 K N 2.111 122.515 120.400 0.007 0.000 2.221 36 K HA 0.420 4.738 4.320 -0.003 0.000 0.258 36 K C -0.497 176.108 176.600 0.008 0.000 0.944 36 K CA -0.828 55.466 56.287 0.010 0.000 0.823 36 K CB 1.705 34.209 32.500 0.007 0.000 1.113 36 K HN 0.805 nan 8.250 nan 0.000 0.431 37 c N 3.486 122.095 118.600 0.015 0.000 2.325 37 c HA 0.519 5.087 4.570 -0.003 0.000 0.347 37 c C -0.140 173.974 174.090 0.040 0.000 1.263 37 c CA -0.235 56.107 56.329 0.022 0.000 1.806 37 c CB -1.363 41.160 42.510 0.022 0.000 2.405 37 c HN 0.753 nan 8.230 nan 0.000 0.537 38 c N 5.624 124.260 118.600 0.059 0.000 2.547 38 c HA 0.777 5.345 4.570 -0.003 0.000 0.313 38 c C -0.470 173.777 174.090 0.261 0.000 1.191 38 c CA -0.792 55.611 56.329 0.124 0.000 1.474 38 c CB 1.040 43.588 42.510 0.064 0.000 2.081 38 c HN 0.957 nan 8.230 nan 0.000 0.476 39 K N 1.565 122.118 120.400 0.255 0.000 2.523 39 K HA 0.380 4.698 4.320 -0.003 0.000 0.257 39 K C -1.119 175.453 176.600 -0.046 0.000 0.932 39 K CA -0.536 55.851 56.287 0.166 0.000 0.812 39 K CB 1.283 33.829 32.500 0.076 0.000 1.326 39 K HN 0.685 nan 8.250 nan 0.000 0.433 40 K N 3.524 123.739 120.400 -0.308 0.000 2.368 40 K HA 0.191 4.510 4.320 -0.003 0.000 0.282 40 K C -2.126 174.383 176.600 -0.151 0.000 1.035 40 K CA -1.418 54.661 56.287 -0.346 0.000 0.973 40 K CB 0.401 32.618 32.500 -0.472 0.000 0.957 40 K HN 0.392 nan 8.250 nan 0.000 0.474 41 P HA 0.000 nan 4.420 nan 0.000 0.000 41 P CA 0.000 63.065 63.100 -0.058 0.000 0.000 41 P CB 0.000 31.676 31.700 -0.041 0.000 0.000