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 1yv8_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTccPSIVAR SNFNVcRLPG TPEALcATYT GcIIIPGATc PGDYAN 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 4.409 4.350 0.098 0.000 0.228 1 T C 0.000 174.757 174.700 0.095 0.000 1.109 1 T CA 0.000 nan 62.100 nan 0.000 1.349 1 T CB 0.000 68.902 68.868 0.056 0.000 0.612 2 T N 1.310 115.936 114.554 0.119 0.000 2.909 2 T HA 0.923 5.475 4.350 -0.009 -0.208 0.299 2 T C -1.484 173.225 174.700 0.015 0.000 1.073 2 T CA -1.172 60.952 62.100 0.040 0.000 0.999 2 T CB 3.261 72.178 68.868 0.082 0.000 1.098 2 T HN -0.002 8.323 8.240 0.141 0.000 0.477 3 c N 3.709 122.288 118.600 -0.036 0.000 2.397 3 c HA 0.382 4.959 4.570 0.012 0.000 0.325 3 c C -1.348 172.716 174.090 -0.043 0.000 1.201 3 c CA -0.569 55.765 56.329 0.009 0.000 1.377 3 c CB 0.868 43.428 42.510 0.084 0.000 2.038 3 c HN 0.083 8.271 8.230 -0.069 0.000 0.457 4 c N 5.197 123.714 118.600 -0.138 0.000 2.561 4 c HA 0.549 4.886 4.570 -0.389 0.000 0.319 4 c C -2.069 171.746 174.090 -0.458 0.000 1.198 4 c CA -2.685 53.455 56.329 -0.315 0.000 1.665 4 c CB 1.789 44.177 42.510 -0.203 0.000 2.258 4 c HN 0.549 8.728 8.230 -0.085 0.000 0.493 5 P HA 0.020 4.125 4.420 -0.525 0.000 0.196 5 P C -0.877 176.247 177.300 -0.292 0.000 1.151 5 P CA 0.221 62.929 63.100 -0.653 0.000 0.857 5 P CB 0.847 32.016 31.700 -0.885 0.000 0.703 6 S N -1.991 113.574 115.700 -0.225 0.000 2.673 6 S HA -0.206 4.212 4.470 -0.086 0.000 0.308 6 S C 1.918 176.467 174.600 -0.085 0.000 1.246 6 S CA 0.248 58.381 58.200 -0.112 0.000 1.077 6 S CB 0.376 63.528 63.200 -0.080 0.000 0.814 6 S HN -0.196 7.956 8.310 -0.263 0.000 0.503 7 I N 7.800 128.338 120.570 -0.055 0.000 2.113 7 I HA -0.423 3.901 4.170 -0.030 -0.171 0.242 7 I C 1.886 177.997 176.117 -0.009 0.000 1.064 7 I CA 3.586 64.869 61.300 -0.028 0.000 1.320 7 I CB 0.006 37.996 38.000 -0.017 0.000 1.028 7 I HN 0.557 8.737 8.210 -0.050 0.000 0.406 8 V N -1.295 118.616 119.914 -0.006 0.000 2.277 8 V HA -0.588 3.541 4.120 0.015 0.000 0.253 8 V C 1.531 177.639 176.094 0.024 0.000 1.067 8 V CA 3.991 66.297 62.300 0.011 0.000 1.047 8 V CB -0.834 30.994 31.823 0.008 0.000 0.649 8 V HN 0.068 8.251 8.190 -0.012 0.000 0.447 9 A N -2.134 120.690 122.820 0.007 0.000 1.917 9 A HA -0.376 3.972 4.320 0.047 0.000 0.219 9 A C 2.108 179.732 177.584 0.067 0.000 1.182 9 A CA 3.048 55.098 52.037 0.020 0.000 0.633 9 A CB -0.719 18.252 19.000 -0.047 0.000 0.819 9 A HN -0.615 7.441 8.150 -0.017 0.084 0.448 10 R N -1.302 119.231 120.500 0.054 0.000 2.066 10 R HA -0.270 4.215 4.340 0.242 0.000 0.232 10 R C 2.138 178.529 176.300 0.151 0.000 1.131 10 R CA 2.860 59.048 56.100 0.147 0.000 0.955 10 R CB -0.086 30.266 30.300 0.088 0.000 0.851 10 R HN -0.012 8.160 8.270 0.009 0.103 0.432 11 S N -0.505 115.241 115.700 0.077 0.000 2.389 11 S HA -0.353 4.137 4.470 0.033 0.000 0.231 11 S C 2.300 176.929 174.600 0.048 0.000 1.052 11 S CA 3.734 61.962 58.200 0.046 0.000 1.053 11 S CB -0.466 62.751 63.200 0.028 0.000 0.886 11 S HN -0.084 8.259 8.310 0.054 0.000 0.456 12 N N 1.226 119.972 118.700 0.077 0.000 2.250 12 N HA -0.190 4.564 4.740 0.023 0.000 0.181 12 N C 1.824 177.398 175.510 0.107 0.000 1.017 12 N CA 3.165 56.257 53.050 0.070 0.000 0.866 12 N CB 0.039 38.585 38.487 0.098 0.000 0.985 12 N HN -0.578 7.847 8.380 0.087 0.007 0.429 13 F N 2.098 122.051 119.950 0.004 0.000 2.216 13 F HA -0.364 4.172 4.527 0.014 0.000 0.300 13 F C 1.208 177.005 175.800 -0.004 0.000 1.085 13 F CA 2.465 60.469 58.000 0.007 0.000 1.326 13 F CB -0.041 38.966 39.000 0.012 0.000 1.027 13 F HN -0.291 8.087 8.300 0.291 0.097 0.497 14 N N -1.450 117.134 118.700 -0.194 0.000 2.376 14 N HA -0.191 4.248 4.740 -0.501 0.000 0.177 14 N C 1.542 176.934 175.510 -0.197 0.000 1.024 14 N CA 3.259 56.136 53.050 -0.289 0.000 0.893 14 N CB 0.652 39.067 38.487 -0.120 0.000 0.980 14 N HN 0.034 8.408 8.380 0.018 0.017 0.439 15 V N -0.153 119.691 119.914 -0.118 0.000 2.446 15 V HA -0.194 3.872 4.120 -0.091 0.000 0.244 15 V C 2.127 178.155 176.094 -0.110 0.000 1.039 15 V CA 3.513 65.757 62.300 -0.093 0.000 1.045 15 V CB 0.535 32.323 31.823 -0.058 0.000 0.681 15 V HN -0.549 7.461 8.190 -0.075 0.136 0.459 16 c N 0.440 118.976 118.600 -0.107 0.000 2.432 16 c HA -0.203 4.298 4.570 -0.116 0.000 0.282 16 c C 1.148 175.167 174.090 -0.118 0.000 1.388 16 c CA 2.394 58.660 56.329 -0.105 0.000 1.777 16 c CB -1.979 40.497 42.510 -0.057 0.000 1.882 16 c HN 0.823 8.881 8.230 -0.082 0.123 0.520 17 R N -1.116 119.266 120.500 -0.196 0.000 2.276 17 R HA 0.016 4.270 4.340 -0.144 0.000 0.196 17 R C 1.220 177.428 176.300 -0.154 0.000 0.961 17 R CA 0.753 56.727 56.100 -0.211 0.000 1.024 17 R CB -0.433 29.610 30.300 -0.427 0.000 0.940 17 R HN -0.519 7.569 8.270 -0.250 0.033 0.480 18 L N -0.449 120.692 121.223 -0.138 0.000 2.013 18 L HA -0.212 4.068 4.340 -0.100 0.000 0.212 18 L C -0.845 175.980 176.870 -0.075 0.000 1.073 18 L CA 3.317 58.098 54.840 -0.099 0.000 0.753 18 L CB -1.716 40.291 42.059 -0.086 0.000 0.890 18 L HN -0.617 7.342 8.230 -0.147 0.183 0.432 19 P HA 0.106 4.499 4.420 -0.046 0.000 0.333 19 P C -0.583 176.690 177.300 -0.046 0.000 1.315 19 P CA -0.705 62.364 63.100 -0.052 0.000 0.746 19 P CB 0.499 32.168 31.700 -0.051 0.000 1.575 20 G N -1.245 107.534 108.800 -0.034 0.000 3.343 20 G HA2 0.040 3.985 3.960 -0.025 0.000 0.279 20 G HA3 0.040 3.989 3.960 -0.018 0.000 0.279 20 G C -1.345 173.544 174.900 -0.018 0.000 0.919 20 G CA -0.126 44.960 45.100 -0.024 0.000 1.812 20 G HN 0.269 8.540 8.290 -0.032 0.000 0.584 21 T N 3.486 118.027 114.554 -0.022 0.000 2.881 21 T HA 0.347 4.699 4.350 0.004 0.000 0.290 21 T C -2.590 172.116 174.700 0.011 0.000 1.000 21 T CA -3.159 58.938 62.100 -0.005 0.000 0.978 21 T CB 1.584 70.442 68.868 -0.017 0.000 0.997 21 T HN -0.576 7.601 8.240 -0.035 0.042 0.443 22 P HA 0.200 4.646 4.420 0.044 0.000 0.276 22 P C 0.488 177.852 177.300 0.106 0.000 1.230 22 P CA -0.720 62.413 63.100 0.056 0.000 0.776 22 P CB 0.831 32.563 31.700 0.052 0.000 0.888 23 E N 3.190 123.479 120.200 0.148 0.000 2.208 23 E HA -0.539 4.097 4.350 0.476 0.000 0.202 23 E C 1.936 178.681 176.600 0.242 0.000 1.014 23 E CA 4.055 60.646 56.400 0.319 0.000 0.819 23 E CB -0.419 29.475 29.700 0.322 0.000 0.735 23 E HN 0.660 9.088 8.360 0.114 0.000 0.469 24 A N -1.328 121.577 122.820 0.140 0.000 1.902 24 A HA -0.220 4.148 4.320 0.080 0.000 0.217 24 A C 2.251 179.902 177.584 0.111 0.000 1.181 24 A CA 3.016 55.112 52.037 0.098 0.000 0.623 24 A CB -0.675 18.367 19.000 0.069 0.000 0.818 24 A HN 0.211 8.403 8.150 0.119 0.030 0.443 25 L N -2.529 118.764 121.223 0.118 0.000 2.093 25 L HA -0.335 4.076 4.340 0.120 0.000 0.208 25 L C 1.837 178.815 176.870 0.181 0.000 1.085 25 L CA 3.247 58.163 54.840 0.127 0.000 0.755 25 L CB 0.193 42.309 42.059 0.094 0.000 0.904 25 L HN -0.177 8.021 8.230 0.108 0.097 0.435 26 c N -2.044 116.682 118.600 0.211 0.000 2.538 26 c HA -0.120 4.598 4.570 0.246 0.000 0.281 26 c C 1.923 176.191 174.090 0.298 0.000 1.320 26 c CA 1.798 58.300 56.329 0.288 0.000 1.714 26 c CB -1.919 40.798 42.510 0.344 0.000 2.095 26 c HN -0.493 7.782 8.230 0.207 0.079 0.497 27 A N 0.958 123.912 122.820 0.223 0.000 1.958 27 A HA -0.324 3.836 4.320 -0.267 0.000 0.221 27 A C 2.131 179.732 177.584 0.028 0.000 1.178 27 A CA 3.338 55.353 52.037 -0.037 0.000 0.642 27 A CB -0.796 18.163 19.000 -0.069 0.000 0.816 27 A HN 0.895 9.093 8.150 0.294 0.128 0.453 28 T N -0.206 114.400 114.554 0.087 0.000 2.809 28 T HA -0.277 4.092 4.350 0.031 0.000 0.260 28 T C 1.314 176.066 174.700 0.088 0.000 1.039 28 T CA 4.251 66.390 62.100 0.065 0.000 1.141 28 T CB 0.292 69.198 68.868 0.063 0.000 0.869 28 T HN -0.753 7.540 8.240 0.118 0.018 0.437 29 Y N 0.594 120.920 120.300 0.044 0.000 2.333 29 Y HA -0.240 4.330 4.550 0.033 0.000 0.290 29 Y C 0.840 176.767 175.900 0.045 0.000 1.144 29 Y CA 2.620 60.747 58.100 0.044 0.000 1.228 29 Y CB 0.483 38.975 38.460 0.054 0.000 0.985 29 Y HN -0.659 7.799 8.280 0.296 0.000 0.542 30 T N -6.447 108.265 114.554 0.263 0.000 2.988 30 T HA -0.025 4.446 4.350 0.202 0.000 0.240 30 T C 1.127 175.865 174.700 0.063 0.000 1.014 30 T CA 1.073 63.279 62.100 0.176 0.000 1.155 30 T CB 2.727 71.719 68.868 0.205 0.000 0.872 30 T HN 0.153 8.403 8.240 0.245 0.138 0.440 31 G N 2.458 111.269 108.800 0.018 0.000 2.148 31 G HA2 -0.207 3.765 3.960 0.021 0.000 0.120 31 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.120 31 G C -0.879 173.996 174.900 -0.042 0.000 1.034 31 G CA -0.391 44.708 45.100 -0.002 0.000 0.710 31 G HN -0.105 8.068 8.290 0.021 0.129 0.495 32 c N -1.351 117.155 118.600 -0.156 0.000 2.325 32 c HA 0.118 4.701 4.570 -0.159 -0.109 0.370 32 c C -0.432 173.560 174.090 -0.164 0.000 1.217 32 c CA 0.200 56.370 56.329 -0.265 0.000 2.254 32 c CB 1.662 43.706 42.510 -0.777 0.000 2.282 32 c HN -0.689 7.353 8.230 -0.170 0.085 0.564 33 I N -3.347 117.159 120.570 -0.106 0.000 2.846 33 I HA 0.501 4.638 4.170 -0.055 0.000 0.307 33 I C -1.901 174.170 176.117 -0.077 0.000 1.053 33 I CA -1.862 59.404 61.300 -0.056 0.000 1.050 33 I CB 3.542 41.548 38.000 0.010 0.000 1.239 33 I HN 0.005 8.158 8.210 -0.094 0.000 0.439 34 I N 2.132 122.680 120.570 -0.038 0.000 2.336 34 I HA 0.417 4.732 4.170 0.002 -0.144 0.292 34 I C 0.050 176.171 176.117 0.006 0.000 0.991 34 I CA -0.739 60.559 61.300 -0.003 0.000 1.227 34 I CB 1.163 39.173 38.000 0.018 0.000 1.366 34 I HN -0.007 8.185 8.210 -0.030 0.000 0.466 35 I N 3.843 124.423 120.570 0.017 0.000 2.545 35 I HA 0.512 4.686 4.170 0.007 0.000 0.292 35 I C -1.754 174.376 176.117 0.022 0.000 1.040 35 I CA -3.743 57.565 61.300 0.014 0.000 1.068 35 I CB 2.015 40.023 38.000 0.013 0.000 1.251 35 I HN 0.163 8.389 8.210 0.027 0.000 0.424 36 P HA 0.014 4.447 4.420 0.023 0.000 0.233 36 P C -0.716 176.594 177.300 0.018 0.000 1.167 36 P CA 0.392 63.503 63.100 0.018 0.000 0.770 36 P CB 0.551 32.259 31.700 0.013 0.000 0.837 37 G N -1.667 107.142 108.800 0.016 0.000 2.392 37 G HA2 -0.145 3.827 3.960 0.019 0.000 0.260 37 G HA3 -0.145 3.823 3.960 0.013 0.000 0.260 37 G C -2.072 172.836 174.900 0.014 0.000 1.226 37 G CA -0.148 44.962 45.100 0.016 0.000 0.913 37 G HN -0.810 7.434 8.290 0.015 0.055 0.483 38 A N -1.036 121.792 122.820 0.012 0.000 2.860 38 A HA -0.167 4.159 4.320 0.009 0.000 0.267 38 A C -0.403 177.190 177.584 0.014 0.000 1.421 38 A CA 0.540 52.583 52.037 0.010 0.000 0.831 38 A CB -1.373 17.630 19.000 0.006 0.000 1.041 38 A HN 0.141 8.298 8.150 0.011 0.000 0.623 39 T N -2.810 111.755 114.554 0.018 0.000 0.664 39 T HA -0.303 4.063 4.350 0.027 0.000 0.760 39 T C -1.130 173.587 174.700 0.027 0.000 0.985 39 T CA 1.205 63.320 62.100 0.024 0.000 3.980 39 T CB 0.279 69.160 68.868 0.021 0.000 2.256 39 T HN -0.241 7.983 8.240 0.018 0.027 0.402 40 c N 0.364 118.984 118.600 0.033 0.000 2.325 40 c HA 0.272 4.870 4.570 0.047 0.000 0.370 40 c C -0.866 173.250 174.090 0.043 0.000 1.217 40 c CA -2.127 54.229 56.329 0.045 0.000 2.254 40 c CB -1.036 41.507 42.510 0.054 0.000 2.282 40 c HN 0.105 8.354 8.230 0.032 0.000 0.564 41 P HA 0.010 4.444 4.420 0.023 0.000 0.306 41 P C -0.576 176.755 177.300 0.052 0.000 1.301 41 P CA -0.241 62.885 63.100 0.043 0.000 0.744 41 P CB 0.758 32.483 31.700 0.041 0.000 1.400 42 G N -3.336 105.492 108.800 0.046 0.000 3.159 42 G HA2 -0.035 3.948 3.960 0.039 0.000 0.232 42 G HA3 -0.035 3.944 3.960 0.031 0.000 0.232 42 G C -0.401 174.535 174.900 0.059 0.000 1.116 42 G CA 0.599 45.725 45.100 0.043 0.000 0.767 42 G HN 0.199 8.511 8.290 0.037 0.000 0.547 43 D N -3.091 117.367 120.400 0.097 0.000 2.514 43 D HA 0.112 4.805 4.640 0.087 0.000 0.225 43 D C -1.404 175.043 176.300 0.244 0.000 1.159 43 D CA 0.084 54.163 54.000 0.131 0.000 0.823 43 D CB 1.167 42.039 40.800 0.119 0.000 1.097 43 D HN -0.246 8.137 8.370 0.103 0.049 0.519 44 Y N -1.074 119.218 120.300 -0.013 0.000 2.682 44 Y HA 0.064 4.602 4.550 -0.019 0.000 0.251 44 Y C -1.782 174.108 175.900 -0.016 0.000 1.172 44 Y CA -1.537 56.552 58.100 -0.019 0.000 1.186 44 Y CB 1.418 39.862 38.460 -0.028 0.000 1.216 44 Y HN -0.556 7.867 8.280 0.238 0.000 0.540 45 A N 0.401 123.261 122.820 0.066 0.000 2.666 45 A HA 0.043 4.386 4.320 0.038 0.000 0.312 45 A C -1.164 176.412 177.584 -0.013 0.000 1.471 45 A CA 0.676 52.730 52.037 0.029 0.000 1.134 45 A CB -1.251 17.770 19.000 0.036 0.000 1.129 45 A HN -0.266 7.870 8.150 0.080 0.063 0.539 46 N N 0.000 118.677 118.700 -0.038 0.000 1.763 46 N HA 0.000 4.730 4.740 -0.016 0.000 0.220 46 N CA 0.000 53.025 53.050 -0.042 0.000 0.885 46 N CB 0.000 38.443 38.487 -0.073 0.000 1.341 46 N HN 0.000 8.356 8.380 -0.040 0.000 0.667