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 1pvz_1_A DATA FIRST_RESID 1 DATA SEQUENCE TPFAIKcATD ADcSRKcPGN PPcRNGFcAc T 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 T HA 0.000 4.331 4.350 -0.032 0.000 0.228 1 T C 0.000 174.560 174.700 -0.234 0.000 1.109 1 T CA 0.000 62.061 62.100 -0.065 0.000 1.349 1 T CB 0.000 68.883 68.868 0.024 0.000 0.612 2 P HA 0.356 4.581 4.420 -0.324 0.000 0.246 2 P C -1.967 174.695 177.300 -1.064 0.000 1.686 2 P CA 0.017 62.725 63.100 -0.653 0.000 0.867 2 P CB -1.423 29.886 31.700 -0.652 0.000 1.733 3 F N -2.547 117.082 119.950 -0.537 0.000 2.605 3 F HA 0.296 3.133 4.527 -2.816 0.000 0.320 3 F C -1.717 173.625 175.800 -0.763 0.000 1.159 3 F CA -0.467 56.809 58.000 -1.207 0.000 0.999 3 F CB 3.066 41.656 39.000 -0.684 0.000 1.258 3 F HN -0.355 7.596 8.300 -0.392 0.114 0.464 4 A N 3.127 125.570 122.820 -0.627 0.000 5.650 4 A HA 0.445 4.718 4.320 -0.078 0.000 0.194 4 A C -1.891 175.784 177.584 0.153 0.000 0.895 4 A CA -0.446 51.535 52.037 -0.093 0.000 0.804 4 A CB 1.923 20.927 19.000 0.007 0.000 2.103 4 A HN -0.057 7.217 8.150 -1.461 0.000 1.022 5 I N 1.499 122.189 120.570 0.201 0.000 2.587 5 I HA -0.144 4.135 4.170 0.181 0.000 0.284 5 I C -0.254 176.064 176.117 0.336 0.000 1.134 5 I CA 0.369 61.798 61.300 0.215 0.000 1.410 5 I CB 0.530 38.603 38.000 0.123 0.000 1.392 5 I HN 0.260 8.556 8.210 0.143 0.000 0.545 6 K N 8.739 129.314 120.400 0.292 0.000 2.419 6 K HA -0.128 4.231 4.320 0.066 0.000 0.282 6 K C -1.391 175.204 176.600 -0.008 0.000 1.056 6 K CA 0.495 56.858 56.287 0.127 0.000 1.035 6 K CB -0.992 31.562 32.500 0.089 0.000 0.921 6 K HN 0.194 8.591 8.250 0.245 0.000 0.472 7 c N 4.165 122.690 118.600 -0.125 0.000 2.614 7 c HA 0.259 4.806 4.570 -0.038 0.000 0.320 7 c C -1.364 172.650 174.090 -0.127 0.000 1.200 7 c CA -1.825 54.454 56.329 -0.083 0.000 1.700 7 c CB 2.802 45.290 42.510 -0.036 0.000 2.275 7 c HN 0.374 8.328 8.230 -0.310 0.090 0.492 8 A N 1.581 124.355 122.820 -0.076 0.000 1.941 8 A HA 0.119 4.384 4.320 -0.091 0.000 0.214 8 A C -1.211 176.341 177.584 -0.053 0.000 1.368 8 A CA 1.633 53.628 52.037 -0.070 0.000 0.651 8 A CB 0.701 19.672 19.000 -0.048 0.000 1.064 8 A HN 0.370 8.490 8.150 -0.049 0.000 0.492 9 T N -6.074 108.460 114.554 -0.034 0.000 2.887 9 T HA 0.212 4.547 4.350 -0.024 0.000 0.292 9 T C 0.185 174.877 174.700 -0.012 0.000 1.087 9 T CA -2.799 59.288 62.100 -0.022 0.000 1.009 9 T CB 3.189 72.046 68.868 -0.018 0.000 1.203 9 T HN -0.771 7.452 8.240 -0.029 0.000 0.518 10 D N 2.877 123.272 120.400 -0.007 0.000 2.412 10 D HA -0.512 4.284 4.640 0.003 -0.154 0.191 10 D C 1.788 178.088 176.300 -0.000 0.000 1.019 10 D CA 3.136 57.135 54.000 -0.001 0.000 0.866 10 D CB -0.984 39.815 40.800 -0.002 0.000 0.966 10 D HN 0.333 8.697 8.370 -0.009 0.000 0.459 11 A N -0.402 122.416 122.820 -0.003 0.000 1.903 11 A HA -0.364 3.956 4.320 -0.000 0.000 0.219 11 A C 2.401 179.984 177.584 -0.001 0.000 1.191 11 A CA 3.273 55.309 52.037 -0.002 0.000 0.638 11 A CB -0.744 18.254 19.000 -0.004 0.000 0.823 11 A HN 0.310 8.457 8.150 -0.004 0.000 0.451 12 D N -1.387 119.011 120.400 -0.004 0.000 2.097 12 D HA -0.199 4.440 4.640 -0.002 0.000 0.195 12 D C 1.823 178.126 176.300 0.004 0.000 0.989 12 D CA 2.713 56.711 54.000 -0.003 0.000 0.827 12 D CB 0.005 40.798 40.800 -0.013 0.000 0.966 12 D HN -0.452 7.788 8.370 -0.008 0.125 0.456 13 c N 0.543 119.147 118.600 0.007 0.000 2.349 13 c HA -0.518 4.066 4.570 0.025 0.000 0.274 13 c C 2.033 176.132 174.090 0.015 0.000 1.178 13 c CA 4.150 60.489 56.329 0.017 0.000 1.769 13 c CB -1.764 40.756 42.510 0.017 0.000 2.047 13 c HN 0.229 8.292 8.230 0.002 0.169 0.448 14 S N -0.074 115.632 115.700 0.010 0.000 2.365 14 S HA -0.412 4.263 4.470 0.010 -0.199 0.225 14 S C 2.469 177.074 174.600 0.009 0.000 1.039 14 S CA 3.188 61.393 58.200 0.009 0.000 1.033 14 S CB -0.079 63.124 63.200 0.006 0.000 0.887 14 S HN 0.218 8.532 8.310 0.008 0.000 0.447 15 R N 0.028 120.532 120.500 0.007 0.000 2.119 15 R HA -0.277 4.067 4.340 0.006 0.000 0.246 15 R C 1.251 177.558 176.300 0.011 0.000 1.146 15 R CA 2.818 58.922 56.100 0.007 0.000 0.962 15 R CB 0.106 30.409 30.300 0.005 0.000 0.863 15 R HN -0.006 8.082 8.270 0.006 0.186 0.442 16 K N -2.067 118.342 120.400 0.015 0.000 2.021 16 K HA -0.084 4.246 4.320 0.017 0.000 0.205 16 K C -0.102 176.508 176.600 0.017 0.000 1.047 16 K CA 1.719 58.017 56.287 0.019 0.000 0.943 16 K CB 0.830 33.346 32.500 0.027 0.000 0.725 16 K HN -0.374 7.773 8.250 0.015 0.112 0.439 17 c N -1.985 116.626 118.600 0.017 0.000 2.478 17 c HA 0.587 5.166 4.570 0.014 0.000 0.334 17 c C -2.531 171.567 174.090 0.013 0.000 1.106 17 c CA -3.885 52.454 56.329 0.016 0.000 1.363 17 c CB 0.385 42.907 42.510 0.020 0.000 1.941 17 c HN 0.038 8.279 8.230 0.018 0.000 0.436 18 P HA -0.009 4.546 4.420 0.008 -0.130 0.274 18 P C 0.555 177.860 177.300 0.008 0.000 1.256 18 P CA 0.465 63.570 63.100 0.008 0.000 0.795 18 P CB 0.531 32.235 31.700 0.007 0.000 1.038 19 G N -0.517 108.286 108.800 0.006 0.000 2.134 19 G HA2 -0.352 3.610 3.960 0.005 0.000 0.209 19 G HA3 -0.352 3.611 3.960 0.006 0.000 0.209 19 G C -0.797 174.106 174.900 0.006 0.000 0.993 19 G CA -0.458 44.645 45.100 0.006 0.000 0.669 19 G HN -0.045 8.248 8.290 0.006 0.000 0.519 20 N N -1.913 116.791 118.700 0.006 0.000 2.714 20 N HA -0.341 4.402 4.740 0.006 0.000 0.253 20 N C -2.192 173.322 175.510 0.007 0.000 1.024 20 N CA 0.360 53.413 53.050 0.006 0.000 0.726 20 N CB -1.545 36.944 38.487 0.004 0.000 0.908 20 N HN 0.077 8.460 8.380 0.006 0.000 0.542 21 P HA 0.144 4.570 4.420 0.010 0.000 0.270 21 P C -2.153 175.154 177.300 0.013 0.000 1.223 21 P CA -0.940 62.167 63.100 0.012 0.000 0.785 21 P CB -0.280 31.429 31.700 0.016 0.000 0.923 22 P HA 0.119 4.545 4.420 0.008 0.000 0.279 22 P C -1.281 176.031 177.300 0.020 0.000 1.252 22 P CA -0.554 62.553 63.100 0.012 0.000 0.811 22 P CB 1.123 32.829 31.700 0.010 0.000 1.035 23 c N -0.390 118.220 118.600 0.017 0.000 2.454 23 c HA 0.657 5.389 4.570 0.049 -0.133 0.336 23 c C -0.120 173.986 174.090 0.026 0.000 1.189 23 c CA -1.154 55.191 56.329 0.028 0.000 1.877 23 c CB 2.836 45.352 42.510 0.010 0.000 2.348 23 c HN 0.160 8.396 8.230 0.009 0.000 0.508 24 R N 1.043 121.572 120.500 0.049 0.000 2.604 24 R HA 0.193 4.544 4.340 0.017 0.000 0.281 24 R C -1.162 175.186 176.300 0.079 0.000 1.020 24 R CA -0.814 55.309 56.100 0.039 0.000 0.899 24 R CB 3.164 33.479 30.300 0.025 0.000 1.205 24 R HN 0.875 9.095 8.270 0.087 0.103 0.450 25 N N 3.906 122.632 118.700 0.044 0.000 2.708 25 N HA -0.373 4.378 4.740 0.018 0.000 0.249 25 N C -0.273 175.237 175.510 -0.000 0.000 1.097 25 N CA 0.523 53.612 53.050 0.066 0.000 0.710 25 N CB -0.341 38.208 38.487 0.103 0.000 1.032 25 N HN 0.700 9.089 8.380 0.014 0.000 0.551 26 G N -8.039 100.706 108.800 -0.091 0.000 2.249 26 G HA2 -0.382 3.483 3.960 -0.158 0.000 0.273 26 G HA3 -0.382 3.380 3.960 -0.330 0.000 0.273 26 G C -1.374 173.241 174.900 -0.476 0.000 1.036 26 G CA 0.611 45.556 45.100 -0.257 0.000 0.824 26 G HN 0.072 8.314 8.290 -0.038 0.025 0.504 27 F N -2.086 117.865 119.950 0.002 0.000 2.540 27 F HA 0.647 5.336 4.527 0.027 -0.146 0.317 27 F C -1.193 174.611 175.800 0.006 0.000 1.104 27 F CA -2.267 55.743 58.000 0.015 0.000 0.913 27 F CB 3.323 42.339 39.000 0.025 0.000 1.170 27 F HN -0.192 8.027 8.300 0.134 0.162 0.450 28 c N 3.782 122.499 118.600 0.195 0.000 2.632 28 c HA 0.076 4.692 4.570 0.076 0.000 0.415 28 c C 0.739 174.888 174.090 0.097 0.000 1.332 28 c CA -0.737 55.656 56.329 0.107 0.000 1.874 28 c CB 0.223 42.781 42.510 0.080 0.000 2.596 28 c HN 0.716 8.979 8.230 0.233 0.107 0.590 29 A N 6.991 129.849 122.820 0.063 0.000 2.015 29 A HA -0.203 4.145 4.320 0.046 0.000 0.219 29 A C -0.167 177.438 177.584 0.035 0.000 1.163 29 A CA 1.427 53.490 52.037 0.044 0.000 0.646 29 A CB 0.035 19.052 19.000 0.029 0.000 0.806 29 A HN 0.381 8.562 8.150 0.052 0.000 0.448 30 c N -1.887 116.734 118.600 0.036 0.000 2.679 30 c HA 0.104 4.688 4.570 0.022 0.000 0.417 30 c C 0.225 174.334 174.090 0.031 0.000 1.302 30 c CA -2.088 54.259 56.329 0.029 0.000 1.973 30 c CB -1.210 41.316 42.510 0.027 0.000 2.715 30 c HN -0.514 7.704 8.230 0.041 0.036 0.628 31 T N 0.000 114.567 114.554 0.022 0.000 3.816 31 T HA 0.000 4.362 4.350 0.021 0.000 0.228 31 T CA 0.000 62.112 62.100 0.020 0.000 1.349 31 T CB 0.000 68.876 68.868 0.014 0.000 0.612 31 T HN 0.000 8.251 8.240 0.018 0.000 0.658