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 1jy3_1_P DATA FIRST_RESID 2 DATA SEQUENCE VATRDNCCIL DERFGSYCPT TCGIADFLNN YQTSVDKDLR TLEGIL 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.092 176.094 -0.003 0.000 1.182 2 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 2 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 3 A N 2.067 124.885 122.820 -0.003 0.000 2.374 3 A HA 0.934 5.254 4.320 -0.000 0.000 0.317 3 A C -0.046 177.538 177.584 -0.001 0.000 1.094 3 A CA 0.006 52.042 52.037 -0.001 0.000 0.765 3 A CB 1.711 20.710 19.000 -0.001 0.000 1.268 3 A HN 1.679 nan 8.150 nan 0.000 0.438 4 T N -0.723 113.832 114.554 0.001 0.000 2.898 4 T HA 0.284 4.634 4.350 -0.000 0.000 0.301 4 T C 0.807 175.508 174.700 0.002 0.000 1.049 4 T CA -0.356 61.745 62.100 0.001 0.000 1.095 4 T CB 0.582 69.452 68.868 0.002 0.000 0.976 4 T HN 0.607 nan 8.240 nan 0.000 0.539 5 R N 0.681 121.181 120.500 -0.001 0.000 2.357 5 R HA -0.018 4.322 4.340 -0.000 0.000 0.202 5 R C 0.919 177.221 176.300 0.003 0.000 1.047 5 R CA 0.977 57.077 56.100 -0.001 0.000 1.034 5 R CB -0.127 30.169 30.300 -0.006 0.000 0.875 5 R HN 0.792 nan 8.270 nan 0.000 0.473 6 D N -1.734 118.670 120.400 0.007 0.000 2.363 6 D HA -0.029 4.611 4.640 -0.000 0.000 0.214 6 D C 0.197 176.511 176.300 0.023 0.000 1.093 6 D CA 0.053 54.060 54.000 0.013 0.000 0.837 6 D CB 0.091 40.897 40.800 0.010 0.000 0.948 6 D HN -0.045 nan 8.370 nan 0.000 0.507 7 N N -0.123 118.589 118.700 0.020 0.000 2.545 7 N HA 0.051 4.791 4.740 -0.000 0.000 0.283 7 N C -0.297 175.224 175.510 0.018 0.000 1.596 7 N CA -0.203 52.862 53.050 0.025 0.000 0.862 7 N CB 0.027 38.525 38.487 0.019 0.000 1.422 7 N HN 0.255 nan 8.380 nan 0.000 0.489 8 C N -1.532 117.777 119.300 0.015 0.000 2.994 8 C HA 0.583 5.043 4.460 -0.000 0.000 0.284 8 C C 0.775 175.763 174.990 -0.002 0.000 1.404 8 C CA -0.821 58.199 59.018 0.003 0.000 1.775 8 C CB -1.697 26.043 27.740 -0.001 0.000 2.458 8 C HN 0.521 nan 8.230 nan 0.000 0.593 9 C N 1.909 121.214 119.300 0.008 0.000 3.074 9 C HA 0.506 4.966 4.460 -0.000 0.000 0.224 9 C C 0.067 175.034 174.990 -0.039 0.000 1.988 9 C CA -0.525 58.486 59.018 -0.013 0.000 1.470 9 C CB -1.680 26.074 27.740 0.025 0.000 2.762 9 C HN 0.659 nan 8.230 nan 0.000 0.502 10 I N 2.771 123.317 120.570 -0.040 0.000 2.406 10 I HA 0.107 4.277 4.170 -0.000 0.000 0.293 10 I C 0.841 176.852 176.117 -0.177 0.000 1.101 10 I CA 0.509 61.783 61.300 -0.043 0.000 1.334 10 I CB 0.938 38.941 38.000 0.004 0.000 1.421 10 I HN 0.440 nan 8.210 nan 0.000 0.513 11 L N 4.679 125.632 121.223 -0.451 0.000 2.616 11 L HA 0.300 4.640 4.340 -0.000 0.000 0.229 11 L C 0.235 176.936 176.870 -0.282 0.000 1.110 11 L CA 0.313 54.826 54.840 -0.545 0.000 0.884 11 L CB 0.017 41.446 42.059 -1.049 0.000 1.115 11 L HN 0.587 nan 8.230 nan 0.000 0.481 12 D N 0.447 120.810 120.400 -0.061 0.000 2.764 12 D HA 0.027 4.667 4.640 -0.000 0.000 0.227 12 D C 0.654 177.057 176.300 0.170 0.000 1.347 12 D CA -0.125 53.960 54.000 0.142 0.000 0.953 12 D CB 1.639 42.652 40.800 0.354 0.000 1.476 12 D HN 0.278 nan 8.370 nan 0.000 0.585 13 E N 2.597 122.854 120.200 0.096 0.000 2.267 13 E HA -0.160 4.190 4.350 -0.000 0.000 0.197 13 E C 0.858 177.486 176.600 0.047 0.000 0.998 13 E CA 0.793 57.230 56.400 0.061 0.000 0.830 13 E CB 0.163 29.881 29.700 0.029 0.000 0.751 13 E HN 0.324 nan 8.360 nan 0.000 0.491 14 R N -0.837 119.698 120.500 0.057 0.000 2.280 14 R HA 0.142 4.482 4.340 -0.000 0.000 0.195 14 R C 0.729 176.853 176.300 -0.293 0.000 0.935 14 R CA 0.405 56.433 56.100 -0.119 0.000 1.033 14 R CB 0.183 30.368 30.300 -0.191 0.000 0.964 14 R HN 0.210 nan 8.270 nan 0.000 0.489 15 F N -0.046 119.957 119.950 0.087 0.000 2.682 15 F HA 0.300 4.827 4.527 -0.000 0.000 0.308 15 F C 1.358 177.229 175.800 0.117 0.000 1.093 15 F CA 0.326 58.380 58.000 0.089 0.000 1.244 15 F CB 1.032 40.091 39.000 0.097 0.000 1.052 15 F HN 0.121 nan 8.300 nan 0.000 0.573 16 G N 0.419 109.377 108.800 0.262 0.000 2.584 16 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.229 16 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.229 16 G C -0.347 174.730 174.900 0.296 0.000 1.320 16 G CA -0.373 44.851 45.100 0.207 0.000 0.891 16 G HN 0.224 nan 8.290 nan 0.000 0.573 17 S N -0.573 115.257 115.700 0.218 0.000 2.537 17 S HA 0.660 5.130 4.470 -0.000 0.000 0.275 17 S C -0.369 174.429 174.600 0.330 0.000 1.272 17 S CA -0.459 57.880 58.200 0.230 0.000 1.050 17 S CB 0.200 63.467 63.200 0.112 0.000 0.961 17 S HN 0.572 nan 8.310 nan 0.000 0.496 18 Y N 1.925 122.235 120.300 0.017 0.000 2.335 18 Y HA 0.542 5.091 4.550 -0.000 0.000 0.323 18 Y C 0.750 176.648 175.900 -0.004 0.000 1.224 18 Y CA -1.367 56.737 58.100 0.007 0.000 1.241 18 Y CB 0.845 39.305 38.460 0.001 0.000 1.235 18 Y HN 0.611 nan 8.280 nan 0.000 0.492 19 C N 2.658 122.020 119.300 0.102 0.000 3.090 19 C HA 0.546 5.006 4.460 -0.000 0.000 0.305 19 C C -2.011 172.987 174.990 0.015 0.000 1.292 19 C CA -1.304 57.738 59.018 0.040 0.000 1.482 19 C CB 1.516 29.259 27.740 0.005 0.000 1.897 19 C HN 0.722 nan 8.230 nan 0.000 0.469 20 P HA 0.319 nan 4.420 nan 0.000 0.272 20 P C -0.231 177.058 177.300 -0.019 0.000 1.240 20 P CA 0.216 63.312 63.100 -0.007 0.000 0.791 20 P CB 0.295 31.981 31.700 -0.023 0.000 0.978 21 T N -3.342 111.202 114.554 -0.016 0.000 2.847 21 T HA 0.202 4.552 4.350 -0.000 0.000 0.279 21 T C 1.324 176.019 174.700 -0.009 0.000 0.984 21 T CA 0.061 62.149 62.100 -0.020 0.000 0.988 21 T CB 0.029 68.886 68.868 -0.019 0.000 1.040 21 T HN 0.534 nan 8.240 nan 0.000 0.528 22 T N -2.072 112.477 114.554 -0.007 0.000 3.072 22 T HA -0.046 4.304 4.350 -0.000 0.000 0.266 22 T C 1.976 176.685 174.700 0.016 0.000 1.127 22 T CA 0.471 62.573 62.100 0.003 0.000 1.107 22 T CB -1.081 67.788 68.868 0.002 0.000 0.910 22 T HN 0.687 nan 8.240 nan 0.000 0.513 23 C N 1.611 120.918 119.300 0.013 0.000 2.457 23 C HA 0.221 4.681 4.460 -0.000 0.000 0.278 23 C C 3.189 178.202 174.990 0.039 0.000 1.309 23 C CA 0.343 59.375 59.018 0.022 0.000 1.735 23 C CB -1.446 26.302 27.740 0.014 0.000 1.992 23 C HN 0.742 nan 8.230 nan 0.000 0.493 24 G N 0.824 109.645 108.800 0.035 0.000 2.402 24 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.216 24 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.216 24 G C 1.412 176.362 174.900 0.084 0.000 1.162 24 G CA 0.668 45.802 45.100 0.056 0.000 0.777 24 G HN 0.363 nan 8.290 nan 0.000 0.539 25 I N 1.954 122.553 120.570 0.049 0.000 2.179 25 I HA -0.156 4.014 4.170 -0.000 0.000 0.242 25 I C 3.260 179.448 176.117 0.118 0.000 1.088 25 I CA 1.351 62.686 61.300 0.058 0.000 1.357 25 I CB -1.364 36.646 38.000 0.017 0.000 1.051 25 I HN 0.265 nan 8.210 nan 0.000 0.409 26 A N 0.477 123.348 122.820 0.085 0.000 1.933 26 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 26 A C 1.989 179.632 177.584 0.098 0.000 1.175 26 A CA 1.884 53.971 52.037 0.084 0.000 0.628 26 A CB -0.557 18.474 19.000 0.052 0.000 0.814 26 A HN 0.365 nan 8.150 nan 0.000 0.444 27 D N -1.293 119.165 120.400 0.098 0.000 2.144 27 D HA -0.086 4.554 4.640 -0.000 0.000 0.200 27 D C 1.602 177.967 176.300 0.108 0.000 0.978 27 D CA 0.980 55.030 54.000 0.084 0.000 0.833 27 D CB -0.392 40.450 40.800 0.071 0.000 0.961 27 D HN 0.495 nan 8.370 nan 0.000 0.470 28 F N 1.108 121.073 119.950 0.026 0.000 2.102 28 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 28 F C 2.093 177.937 175.800 0.073 0.000 1.105 28 F CA 0.772 58.790 58.000 0.031 0.000 1.239 28 F CB -0.142 38.857 39.000 -0.002 0.000 0.991 28 F HN -0.100 nan 8.300 nan 0.000 0.474 29 L N 1.177 122.586 121.223 0.310 0.000 2.046 29 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 29 L C 2.241 179.198 176.870 0.145 0.000 1.077 29 L CA 2.099 57.101 54.840 0.271 0.000 0.747 29 L CB -1.364 40.827 42.059 0.218 0.000 0.896 29 L HN 0.339 nan 8.230 nan 0.000 0.432 30 N N -0.234 118.512 118.700 0.076 0.000 2.120 30 N HA -0.277 4.463 4.740 -0.000 0.000 0.188 30 N C 1.781 177.282 175.510 -0.016 0.000 1.024 30 N CA 1.751 54.818 53.050 0.027 0.000 0.852 30 N CB -0.183 38.316 38.487 0.021 0.000 1.003 30 N HN 0.573 nan 8.380 nan 0.000 0.424 31 N N -0.456 118.210 118.700 -0.056 0.000 2.142 31 N HA -0.209 4.531 4.740 -0.000 0.000 0.186 31 N C 1.910 177.359 175.510 -0.103 0.000 1.023 31 N CA 1.161 54.150 53.050 -0.102 0.000 0.852 31 N CB -0.438 37.951 38.487 -0.164 0.000 0.998 31 N HN 0.317 nan 8.380 nan 0.000 0.424 32 Y N 0.878 121.001 120.300 -0.295 0.000 2.145 32 Y HA -0.121 4.429 4.550 -0.000 0.000 0.286 32 Y C 2.460 178.298 175.900 -0.103 0.000 1.145 32 Y CA 1.710 59.667 58.100 -0.239 0.000 1.148 32 Y CB -0.629 37.675 38.460 -0.260 0.000 0.981 32 Y HN 0.164 nan 8.280 nan 0.000 0.507 33 Q N -0.074 119.628 119.800 -0.163 0.000 2.119 33 Q HA -0.140 4.200 4.340 -0.000 0.000 0.201 33 Q C 2.022 177.908 176.000 -0.190 0.000 0.972 33 Q CA 2.230 57.883 55.803 -0.249 0.000 0.847 33 Q CB -0.390 28.306 28.738 -0.069 0.000 0.903 33 Q HN 0.559 nan 8.270 nan 0.000 0.433 34 T N 0.121 114.604 114.554 -0.119 0.000 2.777 34 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 34 T C 1.908 176.546 174.700 -0.104 0.000 1.040 34 T CA 1.457 63.502 62.100 -0.091 0.000 1.141 34 T CB -0.252 68.579 68.868 -0.061 0.000 0.868 34 T HN 0.300 nan 8.240 nan 0.000 0.444 35 S N 0.488 116.116 115.700 -0.119 0.000 2.348 35 S HA -0.098 4.372 4.470 -0.000 0.000 0.221 35 S C 2.183 176.708 174.600 -0.125 0.000 1.033 35 S CA 1.226 59.364 58.200 -0.103 0.000 1.010 35 S CB -0.541 62.608 63.200 -0.086 0.000 0.891 35 S HN 0.267 nan 8.310 nan 0.000 0.442 36 V N 1.910 121.697 119.914 -0.211 0.000 2.343 36 V HA -0.142 3.978 4.120 -0.000 0.000 0.247 36 V C 2.334 178.335 176.094 -0.155 0.000 1.051 36 V CA 2.292 64.463 62.300 -0.215 0.000 1.036 36 V CB -0.958 30.627 31.823 -0.396 0.000 0.654 36 V HN 0.640 nan 8.190 nan 0.000 0.451 37 D N 0.140 120.446 120.400 -0.155 0.000 2.149 37 D HA -0.246 4.394 4.640 -0.000 0.000 0.198 37 D C 2.223 178.480 176.300 -0.073 0.000 0.990 37 D CA 1.599 55.537 54.000 -0.103 0.000 0.839 37 D CB -0.181 40.565 40.800 -0.090 0.000 0.948 37 D HN 0.384 nan 8.370 nan 0.000 0.460 38 K N -0.091 120.267 120.400 -0.070 0.000 2.057 38 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 38 K C 1.288 177.861 176.600 -0.044 0.000 1.050 38 K CA 1.543 57.800 56.287 -0.050 0.000 0.935 38 K CB -0.002 32.470 32.500 -0.046 0.000 0.715 38 K HN 0.103 nan 8.250 nan 0.000 0.439 39 D N 1.018 121.388 120.400 -0.051 0.000 2.117 39 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 39 D C 2.029 178.308 176.300 -0.036 0.000 0.982 39 D CA 0.879 54.855 54.000 -0.039 0.000 0.828 39 D CB -0.101 40.675 40.800 -0.040 0.000 0.967 39 D HN 0.220 nan 8.370 nan 0.000 0.464 40 L N 0.425 121.621 121.223 -0.045 0.000 2.046 40 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 40 L C 2.633 179.485 176.870 -0.030 0.000 1.077 40 L CA 0.881 55.699 54.840 -0.037 0.000 0.747 40 L CB -0.279 41.754 42.059 -0.045 0.000 0.896 40 L HN -0.025 nan 8.230 nan 0.000 0.432 41 R N -0.265 120.216 120.500 -0.032 0.000 2.091 41 R HA -0.184 4.156 4.340 -0.000 0.000 0.238 41 R C 2.162 178.450 176.300 -0.021 0.000 1.136 41 R CA 2.151 58.236 56.100 -0.026 0.000 0.959 41 R CB -0.330 29.954 30.300 -0.027 0.000 0.856 41 R HN 0.268 nan 8.270 nan 0.000 0.437 42 T N 1.530 116.072 114.554 -0.021 0.000 2.708 42 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 42 T C 1.832 176.523 174.700 -0.014 0.000 1.037 42 T CA 1.457 63.547 62.100 -0.017 0.000 1.146 42 T CB -0.137 68.721 68.868 -0.017 0.000 0.865 42 T HN 0.185 nan 8.240 nan 0.000 0.435 43 L N 0.617 121.831 121.223 -0.015 0.000 2.083 43 L HA -0.081 4.258 4.340 -0.000 0.000 0.209 43 L C 2.584 179.448 176.870 -0.011 0.000 1.083 43 L CA 1.377 56.209 54.840 -0.012 0.000 0.752 43 L CB -0.512 41.540 42.059 -0.012 0.000 0.899 43 L HN 0.318 nan 8.230 nan 0.000 0.433 44 E N -0.334 119.858 120.200 -0.013 0.000 2.347 44 E HA -0.100 4.250 4.350 -0.000 0.000 0.196 44 E C 2.017 178.611 176.600 -0.010 0.000 1.008 44 E CA 0.682 57.075 56.400 -0.011 0.000 0.852 44 E CB -0.091 29.601 29.700 -0.014 0.000 0.783 44 E HN 0.522 nan 8.360 nan 0.000 0.505 45 G N 0.605 109.399 108.800 -0.010 0.000 2.939 45 G HA2 0.062 4.022 3.960 -0.000 0.000 0.210 45 G HA3 0.062 4.022 3.960 -0.000 0.000 0.210 45 G C 0.608 175.504 174.900 -0.008 0.000 1.160 45 G CA -0.325 44.769 45.100 -0.009 0.000 0.770 45 G HN 0.043 nan 8.290 nan 0.000 0.543 46 I N 1.880 122.445 120.570 -0.007 0.000 2.416 46 I HA 0.206 4.376 4.170 -0.000 0.000 0.288 46 I C 0.336 176.450 176.117 -0.005 0.000 1.051 46 I CA -0.294 61.002 61.300 -0.006 0.000 1.375 46 I CB 1.249 39.245 38.000 -0.006 0.000 1.407 46 I HN -0.083 nan 8.210 nan 0.000 0.516 47 L N 0.000 121.220 121.223 -0.004 0.000 2.949 47 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 47 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 47 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 47 L HN 0.000 nan 8.230 nan 0.000 0.502