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 1z8y_1_P DATA FIRST_RESID 1 DATA SEQUENCE HPVYTILAVA SATVAMMIGV TVAVLCACLA RRECLT 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.436 175.328 0.180 0.000 0.993 1 H CA 0.000 56.177 56.048 0.215 0.000 1.023 1 H CB 0.000 29.813 29.762 0.086 0.000 1.292 2 P HA -0.010 nan 4.420 nan 0.000 0.228 2 P C 1.262 178.600 177.300 0.063 0.000 1.151 2 P CA 0.960 64.132 63.100 0.120 0.000 0.770 2 P CB 0.240 31.990 31.700 0.083 0.000 0.786 3 V N -2.072 117.862 119.914 0.032 0.000 2.825 3 V HA -0.084 4.036 4.120 0.000 0.000 0.246 3 V C 2.144 178.126 176.094 -0.187 0.000 1.068 3 V CA 1.176 63.400 62.300 -0.126 0.000 1.088 3 V CB -1.194 30.470 31.823 -0.265 0.000 0.733 3 V HN -0.022 nan 8.190 nan 0.000 0.468 4 Y N 0.490 120.788 120.300 -0.004 0.000 2.448 4 Y HA -0.041 4.509 4.550 0.000 0.000 0.289 4 Y C 2.668 178.577 175.900 0.015 0.000 1.114 4 Y CA 1.303 59.399 58.100 -0.006 0.000 1.235 4 Y CB -0.488 37.953 38.460 -0.032 0.000 1.045 4 Y HN 0.143 nan 8.280 nan 0.000 0.554 5 T N 0.126 114.788 114.554 0.179 0.000 2.942 5 T HA -0.022 4.328 4.350 0.000 0.000 0.265 5 T C 1.853 176.593 174.700 0.066 0.000 1.062 5 T CA 1.077 63.247 62.100 0.117 0.000 1.139 5 T CB -0.160 68.776 68.868 0.112 0.000 0.883 5 T HN 0.240 nan 8.240 nan 0.000 0.468 6 I N 0.433 121.029 120.570 0.045 0.000 2.480 6 I HA 0.027 4.197 4.170 0.000 0.000 0.251 6 I C 2.077 178.198 176.117 0.006 0.000 1.124 6 I CA 0.834 62.145 61.300 0.019 0.000 1.444 6 I CB -0.175 37.828 38.000 0.005 0.000 1.098 6 I HN 0.171 nan 8.210 nan 0.000 0.428 7 L N 0.532 121.751 121.223 -0.006 0.000 2.109 7 L HA -0.125 4.215 4.340 0.000 0.000 0.207 7 L C 2.816 179.692 176.870 0.009 0.000 1.086 7 L CA 1.100 55.931 54.840 -0.016 0.000 0.760 7 L CB -0.533 41.493 42.059 -0.055 0.000 0.910 7 L HN 0.218 nan 8.230 nan 0.000 0.437 8 A N -0.342 122.498 122.820 0.033 0.000 1.873 8 A HA -0.124 4.196 4.320 0.000 0.000 0.215 8 A C 2.149 179.749 177.584 0.028 0.000 1.186 8 A CA 1.503 53.563 52.037 0.040 0.000 0.616 8 A CB -0.709 18.328 19.000 0.061 0.000 0.823 8 A HN 0.192 nan 8.150 nan 0.000 0.442 9 V N -0.058 119.872 119.914 0.027 0.000 3.141 9 V HA -0.095 4.025 4.120 0.000 0.000 0.265 9 V C 2.764 178.866 176.094 0.013 0.000 1.126 9 V CA 1.290 63.602 62.300 0.020 0.000 1.141 9 V CB -1.015 30.821 31.823 0.022 0.000 0.743 9 V HN 0.597 nan 8.190 nan 0.000 0.492 10 A N 0.078 122.904 122.820 0.010 0.000 1.897 10 A HA -0.102 4.218 4.320 0.000 0.000 0.215 10 A C 2.216 179.802 177.584 0.004 0.000 1.181 10 A CA 1.858 53.898 52.037 0.004 0.000 0.620 10 A CB -0.298 18.701 19.000 -0.002 0.000 0.821 10 A HN 0.528 nan 8.150 nan 0.000 0.443 11 S N -0.654 115.049 115.700 0.006 0.000 2.597 11 S HA 0.487 4.957 4.470 0.000 0.000 0.224 11 S C 1.396 176.001 174.600 0.008 0.000 0.955 11 S CA 0.343 58.546 58.200 0.006 0.000 0.933 11 S CB 0.498 63.701 63.200 0.006 0.000 0.788 11 S HN 0.706 nan 8.310 nan 0.000 0.488 12 A N 1.385 124.211 122.820 0.010 0.000 1.963 12 A HA 0.150 4.470 4.320 0.000 0.000 0.207 12 A C 2.101 179.690 177.584 0.008 0.000 1.243 12 A CA 0.792 52.836 52.037 0.011 0.000 0.728 12 A CB -0.833 18.175 19.000 0.014 0.000 0.895 12 A HN 0.366 nan 8.150 nan 0.000 0.467 13 T N -0.146 114.413 114.554 0.008 0.000 2.857 13 T HA -0.051 4.299 4.350 0.000 0.000 0.266 13 T C 1.723 176.426 174.700 0.005 0.000 1.048 13 T CA 1.594 63.697 62.100 0.006 0.000 1.139 13 T CB -0.133 68.739 68.868 0.006 0.000 0.874 13 T HN 0.089 nan 8.240 nan 0.000 0.455 14 V N 1.367 121.284 119.914 0.004 0.000 3.041 14 V HA 0.037 4.157 4.120 0.000 0.000 0.260 14 V C 2.592 178.688 176.094 0.003 0.000 1.105 14 V CA 1.166 63.468 62.300 0.003 0.000 1.125 14 V CB -0.861 30.964 31.823 0.002 0.000 0.730 14 V HN 0.469 nan 8.190 nan 0.000 0.479 15 A N -0.314 122.508 122.820 0.005 0.000 1.874 15 A HA -0.023 4.297 4.320 0.000 0.000 0.214 15 A C 2.109 179.695 177.584 0.005 0.000 1.189 15 A CA 1.232 53.272 52.037 0.005 0.000 0.615 15 A CB -0.275 18.729 19.000 0.006 0.000 0.830 15 A HN 0.425 nan 8.150 nan 0.000 0.443 16 M N -1.177 118.426 119.600 0.005 0.000 2.618 16 M HA 0.144 4.624 4.480 0.000 0.000 0.240 16 M C 1.784 178.086 176.300 0.004 0.000 1.123 16 M CA 0.622 55.925 55.300 0.004 0.000 1.060 16 M CB -0.223 32.380 32.600 0.005 0.000 1.535 16 M HN 0.455 nan 8.290 nan 0.000 0.507 17 M N -0.248 119.354 119.600 0.003 0.000 2.544 17 M HA 0.049 4.529 4.480 0.000 0.000 0.251 17 M C 1.998 178.300 176.300 0.002 0.000 1.189 17 M CA 1.104 56.406 55.300 0.003 0.000 1.218 17 M CB 0.076 32.677 32.600 0.003 0.000 1.259 17 M HN 0.133 nan 8.290 nan 0.000 0.495 18 I N 0.208 120.779 120.570 0.002 0.000 2.394 18 I HA -0.155 4.015 4.170 0.000 0.000 0.251 18 I C 2.388 178.506 176.117 0.002 0.000 1.136 18 I CA 1.275 62.576 61.300 0.002 0.000 1.425 18 I CB -0.683 37.318 38.000 0.002 0.000 1.079 18 I HN 0.409 nan 8.210 nan 0.000 0.425 19 G N 0.273 109.075 108.800 0.002 0.000 2.403 19 G HA2 -0.120 3.840 3.960 0.000 0.000 0.216 19 G HA3 -0.120 3.840 3.960 0.000 0.000 0.216 19 G C 1.621 176.523 174.900 0.002 0.000 1.154 19 G CA 0.547 45.649 45.100 0.003 0.000 0.784 19 G HN 0.250 nan 8.290 nan 0.000 0.538 20 V N 0.664 120.579 119.914 0.002 0.000 2.878 20 V HA -0.043 4.077 4.120 0.000 0.000 0.250 20 V C 2.958 179.054 176.094 0.002 0.000 1.075 20 V CA 1.912 64.214 62.300 0.002 0.000 1.096 20 V CB -0.187 31.637 31.823 0.002 0.000 0.724 20 V HN 0.318 nan 8.190 nan 0.000 0.467 21 T N 0.210 114.765 114.554 0.002 0.000 2.857 21 T HA -0.106 4.244 4.350 0.000 0.000 0.266 21 T C 1.904 176.605 174.700 0.001 0.000 1.048 21 T CA 1.444 63.545 62.100 0.001 0.000 1.139 21 T CB -0.025 68.844 68.868 0.001 0.000 0.874 21 T HN 0.291 nan 8.240 nan 0.000 0.455 22 V N 1.326 121.241 119.914 0.001 0.000 2.719 22 V HA 0.062 4.182 4.120 0.000 0.000 0.252 22 V C 2.662 178.757 176.094 0.001 0.000 1.065 22 V CA 1.268 63.569 62.300 0.001 0.000 1.086 22 V CB -0.806 31.018 31.823 0.001 0.000 0.700 22 V HN 0.486 nan 8.190 nan 0.000 0.467 23 A N -0.669 122.152 122.820 0.001 0.000 2.072 23 A HA 0.039 4.359 4.320 0.000 0.000 0.216 23 A C 2.189 179.774 177.584 0.001 0.000 1.156 23 A CA 1.218 53.256 52.037 0.002 0.000 0.701 23 A CB -0.047 18.954 19.000 0.002 0.000 0.816 23 A HN 0.330 nan 8.150 nan 0.000 0.458 24 V N -0.585 119.330 119.914 0.001 0.000 2.672 24 V HA -0.002 4.118 4.120 0.000 0.000 0.242 24 V C 2.355 178.450 176.094 0.001 0.000 1.059 24 V CA 0.899 63.200 62.300 0.001 0.000 1.081 24 V CB -0.438 31.386 31.823 0.001 0.000 0.752 24 V HN 0.504 nan 8.190 nan 0.000 0.472 25 L N -0.488 120.735 121.223 0.001 0.000 2.093 25 L HA -0.226 4.114 4.340 0.000 0.000 0.208 25 L C 2.576 179.446 176.870 0.001 0.000 1.085 25 L CA 1.688 56.528 54.840 0.001 0.000 0.755 25 L CB -0.501 41.559 42.059 0.001 0.000 0.904 25 L HN 0.468 nan 8.230 nan 0.000 0.435 26 C N -0.419 118.881 119.300 0.001 0.000 2.464 26 C HA 0.059 4.519 4.460 0.000 0.000 0.278 26 C C 2.955 177.945 174.990 0.001 0.000 1.375 26 C CA 0.580 59.598 59.018 0.001 0.000 1.761 26 C CB -0.582 27.159 27.740 0.001 0.000 1.944 26 C HN 0.544 nan 8.230 nan 0.000 0.509 27 A N -1.231 121.590 122.820 0.001 0.000 1.970 27 A HA -0.065 4.255 4.320 0.000 0.000 0.216 27 A C 2.147 179.732 177.584 0.001 0.000 1.170 27 A CA 1.837 53.875 52.037 0.001 0.000 0.645 27 A CB -0.968 18.033 19.000 0.001 0.000 0.816 27 A HN 0.688 nan 8.150 nan 0.000 0.447 28 C N -0.750 118.551 119.300 0.001 0.000 2.486 28 C HA 0.077 4.537 4.460 0.000 0.000 0.279 28 C C 2.559 177.549 174.990 0.001 0.000 1.302 28 C CA 0.728 59.747 59.018 0.001 0.000 1.720 28 C CB -1.310 26.431 27.740 0.001 0.000 2.030 28 C HN 0.613 nan 8.230 nan 0.000 0.490 29 L N 1.075 122.298 121.223 0.001 0.000 2.141 29 L HA -0.090 4.250 4.340 0.000 0.000 0.209 29 L C 2.794 179.664 176.870 0.001 0.000 1.094 29 L CA 1.430 56.270 54.840 0.001 0.000 0.763 29 L CB -0.708 41.351 42.059 0.001 0.000 0.908 29 L HN 0.325 nan 8.230 nan 0.000 0.437 30 A N 0.023 122.843 122.820 0.001 0.000 1.968 30 A HA -0.105 4.215 4.320 0.000 0.000 0.217 30 A C 2.369 179.954 177.584 0.001 0.000 1.169 30 A CA 0.968 53.005 52.037 0.001 0.000 0.638 30 A CB -0.256 18.744 19.000 0.001 0.000 0.812 30 A HN 0.306 nan 8.150 nan 0.000 0.446 31 R N -1.121 119.380 120.500 0.001 0.000 2.210 31 R HA 0.129 4.469 4.340 0.000 0.000 0.203 31 R C 2.190 178.491 176.300 0.001 0.000 1.010 31 R CA 0.569 56.669 56.100 0.001 0.000 1.008 31 R CB -0.023 30.277 30.300 0.001 0.000 0.923 31 R HN 0.425 nan 8.270 nan 0.000 0.469 32 R N 0.479 120.980 120.500 0.001 0.000 2.090 32 R HA 0.020 4.360 4.340 0.000 0.000 0.219 32 R C 1.181 177.482 176.300 0.000 0.000 1.100 32 R CA 0.724 56.824 56.100 0.000 0.000 0.991 32 R CB 0.191 30.491 30.300 0.000 0.000 0.893 32 R HN 0.180 nan 8.270 nan 0.000 0.443 33 E N -0.400 119.800 120.200 0.000 0.000 2.463 33 E HA -0.015 4.335 4.350 0.000 0.000 0.191 33 E C 0.648 177.248 176.600 0.000 0.000 1.083 33 E CA -0.071 56.329 56.400 0.000 0.000 0.872 33 E CB 0.319 30.019 29.700 0.000 0.000 0.966 33 E HN 0.320 nan 8.360 nan 0.000 0.491 34 C N -0.959 118.341 119.300 0.000 0.000 2.878 34 C HA 0.190 4.650 4.460 0.000 0.000 0.490 34 C C 2.141 177.131 174.990 0.000 0.000 1.339 34 C CA -0.282 58.736 59.018 0.000 0.000 2.353 34 C CB -0.173 27.567 27.740 0.000 0.000 3.174 34 C HN 0.393 nan 8.230 nan 0.000 0.569 35 L N 0.811 122.035 121.223 0.000 0.000 2.217 35 L HA -0.003 4.337 4.340 0.000 0.000 0.211 35 L C 1.383 178.253 176.870 0.000 0.000 1.107 35 L CA 0.997 55.837 54.840 0.000 0.000 0.783 35 L CB -0.570 41.489 42.059 0.000 0.000 0.919 35 L HN 0.360 nan 8.230 nan 0.000 0.442 36 T N 0.000 114.554 114.554 0.000 0.000 3.816 36 T HA 0.000 4.350 4.350 0.000 0.000 0.228 36 T CA 0.000 62.100 62.100 0.000 0.000 1.349 36 T CB 0.000 68.868 68.868 0.000 0.000 0.612 36 T HN 0.000 nan 8.240 nan 0.000 0.658