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_J 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 0.961 64.133 63.100 0.120 0.000 0.770 2 P CB 0.239 31.989 31.700 0.084 0.000 0.786 3 V N -2.077 117.856 119.914 0.032 0.000 2.825 3 V HA -0.083 4.037 4.120 0.000 0.000 0.246 3 V C 2.143 178.124 176.094 -0.188 0.000 1.068 3 V CA 1.173 63.398 62.300 -0.126 0.000 1.088 3 V CB -1.193 30.471 31.823 -0.265 0.000 0.733 3 V HN -0.022 nan 8.190 nan 0.000 0.468 4 Y N 0.487 120.785 120.300 -0.004 0.000 2.448 4 Y HA -0.040 4.510 4.550 0.000 0.000 0.289 4 Y C 2.667 178.576 175.900 0.015 0.000 1.114 4 Y CA 1.301 59.397 58.100 -0.006 0.000 1.235 4 Y CB -0.484 37.957 38.460 -0.032 0.000 1.045 4 Y HN 0.143 nan 8.280 nan 0.000 0.554 5 T N 0.125 114.786 114.554 0.179 0.000 2.942 5 T HA -0.021 4.329 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 1.076 63.246 62.100 0.117 0.000 1.139 5 T CB -0.159 68.777 68.868 0.112 0.000 0.883 5 T HN 0.240 nan 8.240 nan 0.000 0.468 6 I N 0.434 121.031 120.570 0.045 0.000 2.480 6 I HA 0.027 4.197 4.170 0.000 0.000 0.251 6 I C 2.076 178.197 176.117 0.006 0.000 1.124 6 I CA 0.833 62.144 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 0.533 121.753 121.223 -0.006 0.000 2.109 7 L HA -0.125 4.215 4.340 0.000 0.000 0.207 7 L C 2.817 179.692 176.870 0.009 0.000 1.086 7 L CA 1.102 55.932 54.840 -0.016 0.000 0.760 7 L CB -0.534 41.492 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 1.502 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 -0.059 119.872 119.914 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 2.215 179.802 177.584 0.004 0.000 1.181 10 A CA 1.858 53.897 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 -0.653 115.050 115.700 0.006 0.000 2.597 11 S HA 0.487 4.957 4.470 0.000 0.000 0.224 11 S C 1.395 176.000 174.600 0.008 0.000 0.955 11 S CA 0.342 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 52.835 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 -0.145 114.414 114.554 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 63.698 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 1.365 121.282 119.914 0.004 0.000 3.041 14 V HA 0.038 4.158 4.120 0.000 0.000 0.260 14 V C 2.591 178.687 176.094 0.003 0.000 1.105 14 V CA 1.164 63.466 62.300 0.003 0.000 1.125 14 V CB -0.859 30.965 31.823 0.002 0.000 0.730 14 V HN 0.469 nan 8.190 nan 0.000 0.479 15 A N -0.315 122.508 122.820 0.005 0.000 1.874 15 A HA -0.022 4.298 4.320 0.000 0.000 0.214 15 A C 2.108 179.695 177.584 0.005 0.000 1.189 15 A CA 1.228 53.268 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 -1.176 118.427 119.600 0.005 0.000 2.618 16 M HA 0.144 4.625 4.480 0.000 0.000 0.240 16 M C 1.783 178.085 176.300 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 1.103 56.405 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 0.210 120.782 120.570 0.002 0.000 2.394 18 I HA -0.156 4.014 4.170 0.000 0.000 0.251 18 I C 2.387 178.505 176.117 0.002 0.000 1.136 18 I CA 1.276 62.578 61.300 0.002 0.000 1.425 18 I CB -0.684 37.317 38.000 0.002 0.000 1.079 18 I HN 0.409 nan 8.210 nan 0.000 0.425 19 G N 0.271 109.072 108.800 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 0.546 45.648 45.100 0.003 0.000 0.784 19 G HN 0.250 nan 8.290 nan 0.000 0.538 20 V N 0.663 120.578 119.914 0.002 0.000 2.878 20 V HA -0.042 4.078 4.120 0.000 0.000 0.250 20 V C 2.958 179.053 176.094 0.002 0.000 1.075 20 V CA 1.910 64.212 62.300 0.002 0.000 1.096 20 V CB -0.185 31.640 31.823 0.002 0.000 0.724 20 V HN 0.318 nan 8.190 nan 0.000 0.467 21 T N 0.211 114.766 114.554 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 1.446 63.547 62.100 0.001 0.000 1.139 21 T CB -0.026 68.843 68.868 0.001 0.000 0.874 21 T HN 0.291 nan 8.240 nan 0.000 0.455 22 V N 1.325 121.240 119.914 0.001 0.000 2.719 22 V HA 0.061 4.181 4.120 0.000 0.000 0.252 22 V C 2.662 178.756 176.094 0.001 0.000 1.065 22 V CA 1.269 63.570 62.300 0.001 0.000 1.086 22 V CB -0.805 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 -0.671 122.150 122.820 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 1.217 53.255 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 -0.437 31.387 31.823 0.001 0.000 0.752 24 V HN 0.504 nan 8.190 nan 0.000 0.472 25 L N -0.491 120.733 121.223 0.001 0.000 2.093 25 L HA -0.226 4.114 4.340 0.000 0.000 0.208 25 L C 2.575 179.445 176.870 0.001 0.000 1.085 25 L CA 1.683 56.524 54.840 0.001 0.000 0.755 25 L CB -0.499 41.561 42.059 0.001 0.000 0.904 25 L HN 0.468 nan 8.230 nan 0.000 0.435 26 C N -0.420 118.880 119.300 0.001 0.000 2.464 26 C HA 0.058 4.518 4.460 0.000 0.000 0.278 26 C C 2.955 177.946 174.990 0.001 0.000 1.375 26 C CA 0.581 59.600 59.018 0.001 0.000 1.761 26 C CB -0.580 27.160 27.740 0.001 0.000 1.944 26 C HN 0.544 nan 8.230 nan 0.000 0.509 27 A N -1.228 121.592 122.820 0.001 0.000 1.970 27 A HA -0.066 4.254 4.320 0.000 0.000 0.216 27 A C 2.148 179.733 177.584 0.001 0.000 1.170 27 A CA 1.840 53.878 52.037 0.001 0.000 0.645 27 A CB -0.970 18.031 19.000 0.001 0.000 0.816 27 A HN 0.688 nan 8.150 nan 0.000 0.447 28 C N -0.749 118.552 119.300 0.001 0.000 2.486 28 C HA 0.076 4.536 4.460 0.000 0.000 0.279 28 C C 2.559 177.550 174.990 0.001 0.000 1.302 28 C CA 0.729 59.748 59.018 0.001 0.000 1.720 28 C CB -1.310 26.430 27.740 0.001 0.000 2.030 28 C HN 0.613 nan 8.230 nan 0.000 0.490 29 L N 1.071 122.295 121.223 0.001 0.000 2.141 29 L HA -0.090 4.250 4.340 0.000 0.000 0.209 29 L C 2.793 179.664 176.870 0.001 0.000 1.094 29 L CA 1.428 56.268 54.840 0.001 0.000 0.763 29 L CB -0.707 41.352 42.059 0.001 0.000 0.908 29 L HN 0.325 nan 8.230 nan 0.000 0.437 30 A N 0.021 122.841 122.820 0.001 0.000 1.968 30 A HA -0.105 4.215 4.320 0.000 0.000 0.217 30 A C 2.369 179.953 177.584 0.001 0.000 1.169 30 A CA 0.966 53.003 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 -1.120 119.381 120.500 0.001 0.000 2.210 31 R HA 0.129 4.469 4.340 0.000 0.000 0.203 31 R C 2.191 178.491 176.300 0.001 0.000 1.010 31 R CA 0.570 56.670 56.100 0.001 0.000 1.008 31 R CB -0.024 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 0.480 120.980 120.500 0.001 0.000 2.090 32 R HA 0.019 4.359 4.340 0.000 0.000 0.219 32 R C 1.182 177.483 176.300 0.000 0.000 1.100 32 R CA 0.726 56.826 56.100 0.000 0.000 0.991 32 R CB 0.190 30.490 30.300 0.000 0.000 0.893 32 R HN 0.180 nan 8.270 nan 0.000 0.443 33 E N -0.402 119.798 120.200 0.000 0.000 2.463 33 E HA -0.015 4.335 4.350 0.000 0.000 0.191 33 E C 0.647 177.248 176.600 0.000 0.000 1.083 33 E CA -0.072 56.329 56.400 0.000 0.000 0.872 33 E CB 0.319 30.020 29.700 0.000 0.000 0.966 33 E HN 0.320 nan 8.360 nan 0.000 0.491 34 C N -0.961 118.340 119.300 0.000 0.000 2.878 34 C HA 0.191 4.651 4.460 0.000 0.000 0.490 34 C C 2.140 177.130 174.990 0.000 0.000 1.339 34 C CA -0.283 58.736 59.018 0.000 0.000 2.353 34 C CB -0.172 27.569 27.740 0.000 0.000 3.174 34 C HN 0.393 nan 8.230 nan 0.000 0.569 35 L N 0.811 122.034 121.223 0.000 0.000 2.217 35 L HA -0.003 4.337 4.340 0.000 0.000 0.211 35 L C 1.383 178.254 176.870 0.000 0.000 1.107 35 L CA 0.996 55.837 54.840 0.000 0.000 0.783 35 L CB -0.570 41.490 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