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 2juy_1_A DATA FIRST_RESID 1 DATA SEQUENCE FFcPFGcALV DcGPNRPcRD TGFXScDc 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 F HA 0.000 4.470 4.527 -0.095 0.000 0.279 1 F C 0.000 175.681 175.800 -0.199 0.000 0.967 1 F CA 0.000 57.882 58.000 -0.196 0.000 1.383 1 F CB 0.000 38.777 39.000 -0.371 0.000 1.145 2 F N 0.485 120.547 119.950 0.186 0.000 2.602 2 F HA 0.133 4.677 4.527 0.029 0.000 0.385 2 F C -0.375 175.503 175.800 0.129 0.000 1.063 2 F CA -0.784 57.276 58.000 0.101 0.000 1.233 2 F CB 0.088 39.146 39.000 0.097 0.000 1.067 2 F HN -0.393 7.984 8.300 0.129 0.000 0.564 3 c N 4.237 122.909 118.600 0.120 0.000 2.351 3 c HA 0.299 4.897 4.570 0.046 0.000 0.359 3 c C -0.811 173.314 174.090 0.058 0.000 1.193 3 c CA -3.330 53.019 56.329 0.034 0.000 2.270 3 c CB -0.224 42.239 42.510 -0.077 0.000 2.369 3 c HN 0.093 8.383 8.230 0.101 0.000 0.553 4 P HA 0.046 4.457 4.420 -0.014 0.000 0.210 4 P C -1.615 175.588 177.300 -0.160 0.000 1.173 4 P CA 1.229 64.166 63.100 -0.272 0.000 0.898 4 P CB 0.466 31.657 31.700 -0.849 0.000 0.758 5 F N -4.530 115.464 119.950 0.075 0.000 2.779 5 F HA 0.403 4.963 4.527 0.054 0.000 0.345 5 F C -1.113 174.710 175.800 0.038 0.000 1.270 5 F CA -1.577 56.455 58.000 0.054 0.000 1.074 5 F CB 0.542 39.571 39.000 0.048 0.000 1.268 5 F HN -0.288 7.435 8.300 -0.963 0.000 0.508 6 G N 0.862 109.666 108.800 0.006 0.000 2.470 6 G HA2 -0.143 3.835 3.960 0.030 0.000 0.145 6 G HA3 -0.143 3.875 3.960 0.097 0.000 0.145 6 G C -2.033 172.848 174.900 -0.032 0.000 1.223 6 G CA -0.146 44.972 45.100 0.030 0.000 1.058 6 G HN -0.800 7.421 8.290 -0.115 0.000 0.469 7 c N 3.641 122.241 118.600 0.001 0.000 2.625 7 c HA 0.225 4.788 4.570 -0.012 0.000 0.285 7 c C -0.002 174.084 174.090 -0.006 0.000 1.279 7 c CA -2.482 53.846 56.329 -0.002 0.000 1.698 7 c CB -1.135 41.384 42.510 0.014 0.000 1.821 7 c HN 0.029 8.280 8.230 0.036 0.000 0.600 8 A N 0.044 122.829 122.820 -0.058 0.000 2.484 8 A HA -0.064 4.248 4.320 -0.003 0.007 0.268 8 A C -0.429 177.105 177.584 -0.084 0.000 1.114 8 A CA 0.841 52.830 52.037 -0.079 0.000 0.780 8 A CB -0.137 18.741 19.000 -0.202 0.000 1.061 8 A HN -0.373 7.622 8.150 -0.094 0.099 0.505 9 L N -0.783 120.418 121.223 -0.036 0.000 4.001 9 L HA -0.389 3.922 4.340 -0.047 0.000 0.413 9 L C -0.691 176.166 176.870 -0.021 0.000 1.185 9 L CA 1.622 56.432 54.840 -0.050 0.000 0.963 9 L CB -2.291 39.722 42.059 -0.077 0.000 1.976 9 L HN 0.387 8.609 8.230 -0.014 0.000 0.939 10 V N -0.499 119.461 119.914 0.076 0.000 2.695 10 V HA -0.122 4.357 4.120 0.598 0.000 0.230 10 V C 0.130 176.375 176.094 0.253 0.000 1.110 10 V CA 1.938 64.419 62.300 0.302 0.000 1.159 10 V CB 1.065 32.990 31.823 0.169 0.000 0.875 10 V HN -0.586 7.504 8.190 0.038 0.123 0.502 11 D N -2.902 117.569 120.400 0.119 0.000 2.881 11 D HA 0.064 4.746 4.640 0.069 0.000 0.325 11 D C -0.291 176.030 176.300 0.035 0.000 1.621 11 D CA 0.377 54.423 54.000 0.076 0.000 0.785 11 D CB 0.782 41.627 40.800 0.076 0.000 1.233 11 D HN -0.236 8.182 8.370 0.080 0.000 0.447 12 c N -5.002 113.614 118.600 0.027 0.000 5.837 12 c HA 0.477 5.055 4.570 0.014 0.000 0.320 12 c C -0.855 173.246 174.090 0.018 0.000 0.742 12 c CA 0.596 56.935 56.329 0.018 0.000 2.376 12 c CB 2.303 44.824 42.510 0.017 0.000 2.046 12 c HN 0.054 8.302 8.230 0.030 0.000 0.350 13 G N 1.955 110.767 108.800 0.021 0.000 2.381 13 G HA2 -0.143 3.883 3.960 0.017 0.000 0.672 13 G HA3 -0.143 3.833 3.960 0.027 0.000 0.672 13 G C -3.307 171.618 174.900 0.041 0.000 1.324 13 G CA -0.048 45.067 45.100 0.025 0.000 0.975 13 G HN -0.054 8.249 8.290 0.023 0.000 0.593 14 P HA -0.058 4.436 4.420 0.124 0.000 0.235 14 P C -1.850 175.507 177.300 0.096 0.000 1.765 14 P CA 0.219 63.392 63.100 0.121 0.000 1.034 14 P CB -1.706 30.122 31.700 0.213 0.000 1.984 15 N N 0.476 119.216 118.700 0.067 0.000 2.406 15 N HA -0.046 4.727 4.740 0.054 0.000 0.271 15 N C -0.490 175.044 175.510 0.040 0.000 0.917 15 N CA 0.223 53.303 53.050 0.050 0.000 0.905 15 N CB 1.695 40.205 38.487 0.037 0.000 1.767 15 N HN 0.421 8.784 8.380 0.058 0.052 0.863 16 R N 1.723 122.243 120.500 0.033 0.000 2.410 16 R HA 0.495 4.848 4.340 0.022 0.000 0.288 16 R C -2.195 174.119 176.300 0.024 0.000 1.051 16 R CA -3.422 52.693 56.100 0.024 0.000 1.021 16 R CB -0.815 29.494 30.300 0.016 0.000 1.032 16 R HN -0.318 7.971 8.270 0.033 0.000 0.481 17 P HA 0.061 4.497 4.420 0.026 0.000 0.279 17 P C -1.377 175.924 177.300 0.001 0.000 1.252 17 P CA -0.221 62.889 63.100 0.016 0.000 0.811 17 P CB 0.858 32.567 31.700 0.015 0.000 1.035 18 c N -1.327 117.269 118.600 -0.006 0.000 3.213 18 c HA 0.131 4.685 4.570 -0.025 0.000 0.319 18 c C -0.584 173.487 174.090 -0.031 0.000 1.386 18 c CA -1.327 54.986 56.329 -0.026 0.000 1.494 18 c CB 4.020 46.504 42.510 -0.045 0.000 1.905 18 c HN 0.321 8.552 8.230 0.001 0.000 0.456 19 R N 1.827 122.300 120.500 -0.046 0.000 2.308 19 R HA 0.142 4.460 4.340 -0.038 0.000 0.325 19 R C -1.421 174.841 176.300 -0.063 0.000 1.161 19 R CA -1.757 54.314 56.100 -0.049 0.000 1.022 19 R CB -1.195 29.076 30.300 -0.049 0.000 1.091 19 R HN 0.435 8.577 8.270 -0.053 0.096 0.497 20 D N 2.921 123.288 120.400 -0.055 0.000 2.427 20 D HA 0.540 5.337 4.640 -0.083 -0.207 0.226 20 D C 0.497 176.747 176.300 -0.083 0.000 1.076 20 D CA -0.760 53.200 54.000 -0.067 0.000 0.849 20 D CB 0.519 41.294 40.800 -0.042 0.000 1.052 20 D HN 0.010 8.355 8.370 -0.041 0.000 0.515 21 T N 3.865 118.352 114.554 -0.112 0.000 3.000 21 T HA 0.164 4.442 4.350 -0.120 0.000 0.248 21 T C 0.342 174.899 174.700 -0.238 0.000 1.034 21 T CA 0.663 62.679 62.100 -0.138 0.000 1.060 21 T CB 0.788 69.588 68.868 -0.112 0.000 0.983 21 T HN 0.237 8.410 8.240 -0.111 0.000 0.482 22 G N 1.145 109.789 108.800 -0.260 0.000 2.519 22 G HA2 0.330 3.832 3.960 -0.763 0.000 0.307 22 G HA3 0.330 4.084 3.960 -0.343 0.000 0.307 22 G C -1.876 172.810 174.900 -0.356 0.000 1.266 22 G CA -0.874 43.952 45.100 -0.457 0.000 0.970 22 G HN -0.550 7.632 8.290 -0.180 0.000 0.481 26 c N 3.086 121.588 118.600 -0.165 0.000 2.373 26 c HA 0.089 4.729 4.570 -0.115 -0.139 0.354 26 c C -0.647 173.313 174.090 -0.216 0.000 1.249 26 c CA -0.987 55.246 56.329 -0.158 0.000 1.784 26 c CB -0.786 41.646 42.510 -0.130 0.000 2.408 26 c HN 0.716 8.835 8.230 -0.186 0.000 0.542 27 D N 6.693 127.000 120.400 -0.155 0.000 2.373 27 D HA 0.270 4.790 4.640 -0.199 0.000 0.227 27 D C -0.932 175.307 176.300 -0.102 0.000 1.091 27 D CA 0.061 53.973 54.000 -0.147 0.000 0.840 27 D CB 1.367 42.099 40.800 -0.114 0.000 1.060 27 D HN 0.296 8.480 8.370 -0.120 0.113 0.502 28 c N 0.000 118.542 118.600 -0.097 0.000 2.653 28 c HA 0.000 4.541 4.570 -0.048 0.000 0.325 28 c CA 0.000 56.296 56.329 -0.055 0.000 1.963 28 c CB 0.000 42.486 42.510 -0.040 0.000 2.134 28 c HN 0.000 8.153 8.230 -0.128 0.000 0.568