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 1rhi_1_4 DATA FIRST_RESID 26 DATA SEQUENCE YTVINYYKDA ASSSSAGQSF SMDPSKFTEP VKDLMLKGAP ALN 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 26 Y HA 0.000 nan 4.550 nan 0.000 0.201 26 Y C 0.000 175.902 175.900 0.003 0.000 1.272 26 Y CA 0.000 58.105 58.100 0.008 0.000 1.940 26 Y CB 0.000 38.467 38.460 0.012 0.000 1.050 27 T N 0.835 115.093 114.554 -0.493 0.000 2.887 27 T HA 0.865 5.214 4.350 -0.000 0.000 0.288 27 T C -1.751 172.632 174.700 -0.529 0.000 1.021 27 T CA -0.769 61.029 62.100 -0.503 0.000 1.000 27 T CB 1.591 70.339 68.868 -0.201 0.000 1.034 27 T HN 1.093 nan 8.240 nan 0.000 0.467 28 V N 3.670 123.321 119.914 -0.439 0.000 2.752 28 V HA 0.529 4.649 4.120 -0.000 0.000 0.302 28 V C -0.656 175.276 176.094 -0.269 0.000 1.133 28 V CA -0.937 61.181 62.300 -0.302 0.000 0.919 28 V CB 1.699 33.366 31.823 -0.260 0.000 1.026 28 V HN 1.110 nan 8.190 nan 0.000 0.429 29 I N 1.356 121.723 120.570 -0.337 0.000 2.509 29 I HA 0.676 4.846 4.170 -0.000 0.000 0.293 29 I C -0.525 175.220 176.117 -0.619 0.000 1.020 29 I CA -0.639 60.438 61.300 -0.371 0.000 1.088 29 I CB 2.280 40.101 38.000 -0.299 0.000 1.267 29 I HN 0.427 nan 8.210 nan 0.000 0.430 30 N N 4.951 123.412 118.700 -0.399 0.000 2.470 30 N HA 0.150 4.890 4.740 -0.000 0.000 0.268 30 N C -0.299 174.990 175.510 -0.369 0.000 1.136 30 N CA -0.060 52.776 53.050 -0.356 0.000 0.961 30 N CB 0.995 39.407 38.487 -0.125 0.000 1.067 30 N HN 0.664 nan 8.380 nan 0.000 0.468 31 Y N 0.689 120.860 120.300 -0.214 0.000 2.482 31 Y HA 0.165 4.715 4.550 -0.000 0.000 0.270 31 Y C -0.128 175.443 175.900 -0.547 0.000 1.152 31 Y CA 0.025 57.867 58.100 -0.430 0.000 1.292 31 Y CB -0.050 38.017 38.460 -0.654 0.000 1.070 31 Y HN 0.452 nan 8.280 nan 0.000 0.528 32 Y N -0.618 119.755 120.300 0.121 0.000 2.562 32 Y HA 0.363 4.913 4.550 -0.000 0.000 0.343 32 Y C 1.075 176.998 175.900 0.038 0.000 1.025 32 Y CA -2.045 56.101 58.100 0.077 0.000 1.082 32 Y CB 1.424 39.927 38.460 0.073 0.000 1.264 32 Y HN -0.300 nan 8.280 nan 0.000 0.478 33 K N 0.004 120.532 120.400 0.212 0.000 2.062 33 K HA -0.020 4.300 4.320 -0.000 0.000 0.205 33 K C -0.463 176.190 176.600 0.089 0.000 1.051 33 K CA 0.973 57.327 56.287 0.112 0.000 0.941 33 K CB 0.070 32.622 32.500 0.087 0.000 0.719 33 K HN 0.614 nan 8.250 nan 0.000 0.440 34 D N 0.423 120.878 120.400 0.093 0.000 2.350 34 D HA 0.056 4.696 4.640 -0.000 0.000 0.249 34 D C 0.727 177.060 176.300 0.055 0.000 1.119 34 D CA 0.072 54.105 54.000 0.054 0.000 0.886 34 D CB 1.658 42.473 40.800 0.025 0.000 1.195 34 D HN 0.101 nan 8.370 nan 0.000 0.437 35 A N 2.532 125.374 122.820 0.037 0.000 2.019 35 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 35 A C 2.063 179.665 177.584 0.030 0.000 1.164 35 A CA 1.765 53.822 52.037 0.033 0.000 0.644 35 A CB -0.343 18.670 19.000 0.023 0.000 0.805 35 A HN 0.644 nan 8.150 nan 0.000 0.449 36 A N -0.369 122.462 122.820 0.019 0.000 1.972 36 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 36 A C 2.342 179.932 177.584 0.010 0.000 1.169 36 A CA 1.917 53.959 52.037 0.008 0.000 0.635 36 A CB -0.816 18.180 19.000 -0.006 0.000 0.810 36 A HN 0.450 nan 8.150 nan 0.000 0.446 37 S N 0.656 116.364 115.700 0.014 0.000 2.440 37 S HA -0.072 4.397 4.470 -0.000 0.000 0.238 37 S C 1.288 175.950 174.600 0.104 0.000 1.010 37 S CA 0.760 58.972 58.200 0.021 0.000 0.972 37 S CB -0.551 62.673 63.200 0.040 0.000 0.774 37 S HN 0.821 nan 8.310 nan 0.000 0.501 38 S N 2.055 117.810 115.700 0.092 0.000 2.584 38 S HA 0.372 4.842 4.470 -0.000 0.000 0.270 38 S C 0.584 175.227 174.600 0.071 0.000 1.346 38 S CA -0.689 57.563 58.200 0.087 0.000 1.018 38 S CB 0.751 63.984 63.200 0.054 0.000 0.899 38 S HN 0.396 nan 8.310 nan 0.000 0.542 39 S N 1.700 117.445 115.700 0.076 0.000 2.625 39 S HA 0.355 4.825 4.470 -0.000 0.000 0.258 39 S C 0.389 175.020 174.600 0.052 0.000 1.256 39 S CA -0.811 57.430 58.200 0.069 0.000 0.983 39 S CB -0.298 62.954 63.200 0.085 0.000 1.032 39 S HN 0.743 nan 8.310 nan 0.000 0.572 40 S N 0.888 116.615 115.700 0.046 0.000 2.558 40 S HA 0.432 4.902 4.470 -0.000 0.000 0.288 40 S C 0.531 175.153 174.600 0.037 0.000 1.318 40 S CA -0.163 58.056 58.200 0.032 0.000 1.056 40 S CB -0.209 63.004 63.200 0.021 0.000 0.853 40 S HN 0.959 nan 8.310 nan 0.000 0.505 41 A N 3.087 125.922 122.820 0.026 0.000 2.332 41 A HA 0.620 4.940 4.320 -0.000 0.000 0.258 41 A C 0.971 178.568 177.584 0.022 0.000 1.087 41 A CA -0.083 51.971 52.037 0.027 0.000 0.802 41 A CB -0.151 18.860 19.000 0.019 0.000 1.042 41 A HN 0.892 nan 8.150 nan 0.000 0.489 42 G N -0.617 108.204 108.800 0.035 0.000 2.570 42 G HA2 0.416 4.376 3.960 -0.000 0.000 0.276 42 G HA3 0.416 4.376 3.960 -0.000 0.000 0.276 42 G C 0.139 175.026 174.900 -0.021 0.000 1.346 42 G CA -0.270 44.851 45.100 0.035 0.000 1.034 42 G HN 0.953 nan 8.290 nan 0.000 0.512 43 Q N -0.719 119.035 119.800 -0.077 0.000 2.288 43 Q HA 0.251 4.591 4.340 -0.000 0.000 0.258 43 Q C 1.242 177.068 176.000 -0.289 0.000 0.957 43 Q CA -0.201 55.418 55.803 -0.307 0.000 0.919 43 Q CB 0.842 29.184 28.738 -0.659 0.000 1.185 43 Q HN 0.386 nan 8.270 nan 0.000 0.408 44 S N 3.785 119.350 115.700 -0.224 0.000 2.383 44 S HA -0.146 4.324 4.470 -0.000 0.000 0.229 44 S C 0.181 174.802 174.600 0.035 0.000 1.030 44 S CA 0.771 58.929 58.200 -0.069 0.000 1.002 44 S CB -0.348 62.820 63.200 -0.054 0.000 0.829 44 S HN 0.811 nan 8.310 nan 0.000 0.467 45 F N 0.965 120.925 119.950 0.016 0.000 3.106 45 F HA -0.231 4.296 4.527 -0.000 0.000 0.281 45 F C 0.576 176.384 175.800 0.012 0.000 0.869 45 F CA 0.719 58.727 58.000 0.014 0.000 1.014 45 F CB -2.297 36.710 39.000 0.012 0.000 1.131 45 F HN 0.036 nan 8.300 nan 0.000 0.546 46 S N -0.497 115.281 115.700 0.131 0.000 2.794 46 S HA 0.388 4.858 4.470 -0.000 0.000 0.244 46 S C 0.335 174.968 174.600 0.056 0.000 1.045 46 S CA -0.631 57.623 58.200 0.090 0.000 1.114 46 S CB 0.247 63.489 63.200 0.071 0.000 1.085 46 S HN 0.197 nan 8.310 nan 0.000 0.488 47 M N 2.168 121.803 119.600 0.059 0.000 2.252 47 M HA 0.145 4.625 4.480 -0.000 0.000 0.333 47 M C -0.082 176.243 176.300 0.040 0.000 1.111 47 M CA 0.815 56.145 55.300 0.050 0.000 1.140 47 M CB 0.204 32.835 32.600 0.051 0.000 1.538 47 M HN 0.196 nan 8.290 nan 0.000 0.448 48 D N 2.969 123.389 120.400 0.033 0.000 2.634 48 D HA 0.260 4.900 4.640 -0.000 0.000 0.236 48 D C -2.143 174.145 176.300 -0.019 0.000 1.323 48 D CA -0.962 53.036 54.000 -0.004 0.000 0.884 48 D CB 0.899 41.674 40.800 -0.041 0.000 1.496 48 D HN 0.149 nan 8.370 nan 0.000 0.525 49 P HA -0.093 nan 4.420 nan 0.000 0.228 49 P C 1.121 178.439 177.300 0.030 0.000 1.151 49 P CA 0.578 63.751 63.100 0.122 0.000 0.770 49 P CB 0.178 31.950 31.700 0.119 0.000 0.786 50 S N 1.794 117.463 115.700 -0.051 0.000 2.370 50 S HA -0.212 4.258 4.470 -0.000 0.000 0.226 50 S C 1.699 176.209 174.600 -0.150 0.000 1.033 50 S CA 1.510 59.668 58.200 -0.070 0.000 1.011 50 S CB -0.981 62.179 63.200 -0.066 0.000 0.852 50 S HN 0.416 nan 8.310 nan 0.000 0.457 51 K N 0.713 120.908 120.400 -0.341 0.000 2.360 51 K HA -0.034 4.286 4.320 -0.000 0.000 0.201 51 K C 1.021 177.370 176.600 -0.418 0.000 1.046 51 K CA 1.342 57.351 56.287 -0.463 0.000 0.940 51 K CB -0.460 31.614 32.500 -0.709 0.000 0.748 51 K HN 0.413 nan 8.250 nan 0.000 0.465 52 F N 0.796 120.747 119.950 0.002 0.000 2.653 52 F HA 0.103 4.630 4.527 -0.000 0.000 0.288 52 F C 2.353 178.153 175.800 0.001 0.000 1.121 52 F CA 0.648 58.648 58.000 0.001 0.000 1.384 52 F CB -0.295 38.704 39.000 -0.000 0.000 1.115 52 F HN 0.110 nan 8.300 nan 0.000 0.599 53 T N -2.872 111.772 114.554 0.149 0.000 3.037 53 T HA 0.177 4.527 4.350 -0.000 0.000 0.252 53 T C 0.670 175.398 174.700 0.046 0.000 1.073 53 T CA 0.411 62.567 62.100 0.093 0.000 1.091 53 T CB -0.074 68.842 68.868 0.079 0.000 0.935 53 T HN 0.193 nan 8.240 nan 0.000 0.488 54 E N 1.526 121.739 120.200 0.021 0.000 4.230 54 E HA 0.218 4.568 4.350 -0.000 0.000 0.216 54 E C -2.674 173.921 176.600 -0.007 0.000 1.132 54 E CA -1.263 55.141 56.400 0.007 0.000 1.404 54 E CB 1.302 31.002 29.700 -0.000 0.000 1.183 54 E HN 0.317 nan 8.360 nan 0.000 0.431 55 P HA -0.020 nan 4.420 nan 0.000 0.254 55 P C 0.066 177.363 177.300 -0.004 0.000 1.631 55 P CA 0.059 63.152 63.100 -0.012 0.000 0.861 55 P CB -0.434 31.267 31.700 0.001 0.000 1.663 56 V N -2.515 117.397 119.914 -0.003 0.000 2.732 56 V HA 0.267 4.387 4.120 -0.000 0.000 0.297 56 V C 1.729 177.820 176.094 -0.005 0.000 1.060 56 V CA -0.556 61.743 62.300 -0.001 0.000 1.038 56 V CB 1.580 33.404 31.823 0.001 0.000 1.003 56 V HN -0.060 nan 8.190 nan 0.000 0.481 57 K N 1.168 121.566 120.400 -0.003 0.000 1.984 57 K HA -0.040 4.280 4.320 -0.000 0.000 0.209 57 K C 0.493 177.090 176.600 -0.004 0.000 1.046 57 K CA 1.347 57.631 56.287 -0.004 0.000 0.934 57 K CB 0.032 32.531 32.500 -0.002 0.000 0.717 57 K HN 0.916 nan 8.250 nan 0.000 0.438 58 D N 1.638 122.036 120.400 -0.002 0.000 2.264 58 D HA 0.063 4.703 4.640 -0.000 0.000 0.250 58 D C -0.395 175.903 176.300 -0.002 0.000 1.113 58 D CA -0.258 53.741 54.000 -0.002 0.000 0.871 58 D CB 1.376 42.175 40.800 -0.001 0.000 1.167 58 D HN 0.153 nan 8.370 nan 0.000 0.447 59 L N 2.150 123.371 121.223 -0.003 0.000 2.499 59 L HA 0.115 4.455 4.340 -0.000 0.000 0.273 59 L C -0.415 176.455 176.870 -0.001 0.000 1.195 59 L CA 0.342 55.180 54.840 -0.003 0.000 0.882 59 L CB 0.081 42.137 42.059 -0.004 0.000 1.133 59 L HN 0.259 nan 8.230 nan 0.000 0.483 60 M N 5.808 125.407 119.600 -0.000 0.000 2.268 60 M HA 0.358 4.838 4.480 -0.000 0.000 0.344 60 M C -1.159 175.142 176.300 0.002 0.000 1.106 60 M CA -0.695 54.605 55.300 0.001 0.000 1.010 60 M CB 1.765 34.367 32.600 0.003 0.000 1.649 60 M HN 0.423 nan 8.290 nan 0.000 0.443 61 L N 4.057 125.281 121.223 0.002 0.000 2.287 61 L HA 0.377 4.717 4.340 -0.000 0.000 0.287 61 L C 0.079 176.951 176.870 0.003 0.000 1.022 61 L CA -0.207 54.634 54.840 0.002 0.000 0.814 61 L CB 1.356 43.415 42.059 0.001 0.000 1.217 61 L HN 0.541 nan 8.230 nan 0.000 0.420 62 K N 3.131 123.534 120.400 0.004 0.000 2.491 62 K HA 0.240 4.560 4.320 -0.000 0.000 0.279 62 K C 0.900 177.502 176.600 0.004 0.000 1.026 62 K CA 1.231 57.521 56.287 0.005 0.000 1.070 62 K CB 0.076 32.580 32.500 0.005 0.000 0.887 62 K HN 0.881 nan 8.250 nan 0.000 0.481 63 G N 2.098 110.900 108.800 0.004 0.000 2.259 63 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.217 63 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.217 63 G C -0.055 174.846 174.900 0.003 0.000 1.001 63 G CA 0.017 45.119 45.100 0.003 0.000 0.627 63 G HN 0.931 nan 8.290 nan 0.000 0.501 64 A N 0.610 123.431 122.820 0.003 0.000 2.294 64 A HA 0.816 5.136 4.320 -0.000 0.000 0.330 64 A C -2.206 175.380 177.584 0.002 0.000 1.133 64 A CA -1.144 50.895 52.037 0.002 0.000 0.836 64 A CB 0.336 19.337 19.000 0.002 0.000 1.190 64 A HN 0.137 nan 8.150 nan 0.000 0.492 65 P HA 0.155 nan 4.420 nan 0.000 0.260 65 P C 0.796 178.097 177.300 0.003 0.000 1.185 65 P CA 0.770 63.871 63.100 0.002 0.000 0.763 65 P CB 0.827 32.528 31.700 0.002 0.000 0.776 66 A N 4.819 127.641 122.820 0.003 0.000 1.908 66 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 66 A C 0.807 178.393 177.584 0.003 0.000 1.181 66 A CA 1.297 53.337 52.037 0.004 0.000 0.627 66 A CB -0.371 18.632 19.000 0.004 0.000 0.818 66 A HN 0.519 nan 8.150 nan 0.000 0.445 67 L N -0.696 120.528 121.223 0.003 0.000 2.410 67 L HA 0.374 4.714 4.340 -0.000 0.000 0.270 67 L C -0.609 176.262 176.870 0.002 0.000 0.983 67 L CA -0.494 54.347 54.840 0.003 0.000 0.822 67 L CB 1.918 43.978 42.059 0.003 0.000 1.285 67 L HN 0.410 nan 8.230 nan 0.000 0.409 68 N N 0.000 118.701 118.700 0.002 0.000 1.763 68 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 68 N CA 0.000 53.051 53.050 0.002 0.000 0.885 68 N CB 0.000 38.488 38.487 0.001 0.000 1.341 68 N HN 0.000 nan 8.380 nan 0.000 0.667