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 2r3c_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKIE EIESKQKKIE NEIARIKKLL QLTVWGIKQL QARIL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 0.000 0.000 0.687 2 M N 1.208 120.808 119.600 -0.000 0.000 2.213 2 M HA -0.106 4.374 4.480 0.000 0.000 0.263 2 M C 2.096 178.396 176.300 -0.000 0.000 1.062 2 M CA 1.536 56.836 55.300 -0.000 0.000 1.105 2 M CB 0.002 32.602 32.600 -0.000 0.000 1.385 2 M HN 0.029 nan 8.290 nan 0.000 0.417 3 K N 0.262 120.662 120.400 -0.000 0.000 2.062 3 K HA -0.144 4.177 4.320 0.000 0.000 0.205 3 K C 1.783 178.383 176.600 -0.000 0.000 1.051 3 K CA 1.479 57.766 56.287 -0.000 0.000 0.941 3 K CB -0.082 32.418 32.500 -0.000 0.000 0.719 3 K HN 0.459 nan 8.250 nan 0.000 0.440 4 Q N 0.128 119.928 119.800 -0.000 0.000 2.167 4 Q HA -0.046 4.294 4.340 0.000 0.000 0.202 4 Q C 2.156 178.156 176.000 -0.000 0.000 0.970 4 Q CA 0.995 56.798 55.803 -0.000 0.000 0.855 4 Q CB 0.035 28.773 28.738 -0.000 0.000 0.911 4 Q HN 0.297 nan 8.270 nan 0.000 0.438 5 I N 0.603 121.173 120.570 -0.000 0.000 2.252 5 I HA -0.261 3.910 4.170 0.000 0.000 0.245 5 I C 1.974 178.091 176.117 -0.000 0.000 1.102 5 I CA 1.203 62.503 61.300 -0.000 0.000 1.385 5 I CB -0.101 37.899 38.000 0.000 0.000 1.064 5 I HN 0.212 nan 8.210 nan 0.000 0.414 6 E N 0.605 120.805 120.200 -0.000 0.000 2.077 6 E HA -0.241 4.109 4.350 0.000 0.000 0.193 6 E C 1.575 178.175 176.600 -0.000 0.000 0.989 6 E CA 1.393 57.793 56.400 -0.000 0.000 0.800 6 E CB -0.020 29.680 29.700 -0.000 0.000 0.746 6 E HN 0.432 nan 8.360 nan 0.000 0.452 7 D N 0.017 120.417 120.400 -0.000 0.000 2.234 7 D HA -0.096 4.544 4.640 0.000 0.000 0.205 7 D C 1.751 178.051 176.300 -0.000 0.000 0.962 7 D CA 0.788 54.788 54.000 -0.000 0.000 0.855 7 D CB 0.041 40.841 40.800 -0.000 0.000 0.951 7 D HN -0.076 nan 8.370 nan 0.000 0.500 8 K N 0.731 121.131 120.400 -0.000 0.000 2.103 8 K HA 0.080 4.401 4.320 0.000 0.000 0.204 8 K C 1.941 178.541 176.600 -0.000 0.000 1.052 8 K CA 0.509 56.796 56.287 -0.000 0.000 0.945 8 K CB -0.341 32.159 32.500 -0.000 0.000 0.722 8 K HN 0.080 nan 8.250 nan 0.000 0.443 9 I N 0.749 121.319 120.570 -0.000 0.000 2.286 9 I HA -0.257 3.914 4.170 0.000 0.000 0.248 9 I C 1.773 177.890 176.117 -0.000 0.000 1.115 9 I CA 1.389 62.689 61.300 -0.000 0.000 1.392 9 I CB -0.139 37.861 38.000 -0.000 0.000 1.065 9 I HN 0.289 nan 8.210 nan 0.000 0.418 10 E N 0.385 120.585 120.200 -0.000 0.000 2.150 10 E HA -0.210 4.140 4.350 0.000 0.000 0.193 10 E C 1.973 178.572 176.600 -0.000 0.000 0.985 10 E CA 0.922 57.321 56.400 -0.000 0.000 0.814 10 E CB 0.017 29.716 29.700 -0.000 0.000 0.752 10 E HN 0.511 nan 8.360 nan 0.000 0.466 11 E N 0.341 120.541 120.200 -0.000 0.000 2.158 11 E HA -0.094 4.256 4.350 0.000 0.000 0.191 11 E C 2.015 178.615 176.600 -0.000 0.000 0.982 11 E CA 0.517 56.917 56.400 -0.000 0.000 0.823 11 E CB 0.098 29.798 29.700 -0.000 0.000 0.766 11 E HN 0.280 nan 8.360 nan 0.000 0.468 12 I N 1.119 121.689 120.570 -0.000 0.000 2.286 12 I HA -0.198 3.972 4.170 0.000 0.000 0.245 12 I C 2.369 178.486 176.117 -0.000 0.000 1.104 12 I CA 0.928 62.228 61.300 -0.000 0.000 1.397 12 I CB -0.104 37.896 38.000 0.000 0.000 1.072 12 I HN 0.060 nan 8.210 nan 0.000 0.417 13 E N 0.239 120.438 120.200 -0.000 0.000 2.106 13 E HA -0.209 4.141 4.350 0.000 0.000 0.192 13 E C 2.301 178.901 176.600 -0.000 0.000 0.984 13 E CA 1.424 57.824 56.400 -0.000 0.000 0.806 13 E CB -0.024 29.675 29.700 -0.000 0.000 0.750 13 E HN 0.333 nan 8.360 nan 0.000 0.458 14 S N 0.562 116.262 115.700 -0.000 0.000 2.368 14 S HA -0.135 4.336 4.470 0.000 0.000 0.225 14 S C 1.909 176.508 174.600 -0.001 0.000 1.030 14 S CA 1.062 59.262 58.200 -0.001 0.000 0.999 14 S CB 0.069 63.269 63.200 -0.001 0.000 0.844 14 S HN -0.002 nan 8.310 nan 0.000 0.459 15 K N 1.044 121.444 120.400 -0.000 0.000 2.148 15 K HA 0.004 4.324 4.320 0.000 0.000 0.204 15 K C 2.286 178.886 176.600 -0.000 0.000 1.050 15 K CA 1.136 57.423 56.287 -0.000 0.000 0.942 15 K CB -0.611 31.889 32.500 -0.000 0.000 0.724 15 K HN 0.591 nan 8.250 nan 0.000 0.446 16 Q N 0.361 120.161 119.800 -0.000 0.000 2.167 16 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 16 Q C 1.562 177.562 176.000 -0.000 0.000 0.970 16 Q CA 1.161 56.964 55.803 -0.000 0.000 0.855 16 Q CB 0.265 29.003 28.738 -0.000 0.000 0.911 16 Q HN -0.016 nan 8.270 nan 0.000 0.438 17 K N 0.507 120.907 120.400 -0.001 0.000 2.155 17 K HA -0.115 4.205 4.320 0.000 0.000 0.203 17 K C 1.810 178.410 176.600 -0.001 0.000 1.052 17 K CA 0.937 57.223 56.287 -0.001 0.000 0.948 17 K CB -0.092 32.408 32.500 -0.001 0.000 0.728 17 K HN 0.166 nan 8.250 nan 0.000 0.448 18 K N 0.999 121.399 120.400 -0.001 0.000 2.057 18 K HA -0.010 4.311 4.320 0.000 0.000 0.206 18 K C 2.122 178.722 176.600 -0.001 0.000 1.050 18 K CA 0.766 57.052 56.287 -0.001 0.000 0.935 18 K CB -0.008 32.492 32.500 -0.001 0.000 0.715 18 K HN -0.025 nan 8.250 nan 0.000 0.439 19 I N 1.139 121.708 120.570 -0.000 0.000 2.252 19 I HA -0.249 3.921 4.170 0.000 0.000 0.245 19 I C 2.086 178.204 176.117 0.000 0.000 1.102 19 I CA 1.388 62.688 61.300 0.000 0.000 1.385 19 I CB -0.182 37.818 38.000 0.000 0.000 1.064 19 I HN 0.276 nan 8.210 nan 0.000 0.414 20 E N 0.693 120.893 120.200 -0.000 0.000 2.077 20 E HA -0.213 4.138 4.350 0.000 0.000 0.193 20 E C 1.860 178.460 176.600 -0.001 0.000 0.989 20 E CA 1.143 57.543 56.400 -0.000 0.000 0.800 20 E CB -0.077 29.623 29.700 -0.001 0.000 0.746 20 E HN 0.445 nan 8.360 nan 0.000 0.452 21 N N 0.850 119.549 118.700 -0.001 0.000 2.188 21 N HA -0.133 4.608 4.740 0.000 0.000 0.184 21 N C 1.473 176.982 175.510 -0.002 0.000 1.018 21 N CA 0.918 53.967 53.050 -0.002 0.000 0.858 21 N CB -0.078 38.408 38.487 -0.002 0.000 0.989 21 N HN 0.269 nan 8.380 nan 0.000 0.426 22 E N 0.396 120.595 120.200 -0.001 0.000 2.106 22 E HA -0.029 4.321 4.350 0.000 0.000 0.192 22 E C 1.904 178.505 176.600 0.000 0.000 0.984 22 E CA 0.555 56.954 56.400 -0.000 0.000 0.806 22 E CB -0.021 29.679 29.700 0.000 0.000 0.750 22 E HN 0.340 nan 8.360 nan 0.000 0.458 23 I N 1.077 121.647 120.570 0.000 0.000 2.252 23 I HA -0.239 3.931 4.170 0.000 0.000 0.245 23 I C 2.534 178.652 176.117 0.001 0.000 1.102 23 I CA 0.782 62.083 61.300 0.001 0.000 1.385 23 I CB -0.266 37.735 38.000 0.002 0.000 1.064 23 I HN 0.080 nan 8.210 nan 0.000 0.414 24 A N 0.886 123.705 122.820 -0.001 0.000 1.902 24 A HA -0.262 4.058 4.320 0.000 0.000 0.217 24 A C 2.424 180.006 177.584 -0.003 0.000 1.181 24 A CA 1.938 53.974 52.037 -0.002 0.000 0.623 24 A CB -0.643 18.355 19.000 -0.003 0.000 0.818 24 A HN 0.376 nan 8.150 nan 0.000 0.443 25 R N -0.340 120.158 120.500 -0.003 0.000 2.075 25 R HA -0.027 4.313 4.340 0.000 0.000 0.232 25 R C 1.909 178.208 176.300 -0.002 0.000 1.126 25 R CA 1.599 57.697 56.100 -0.004 0.000 0.963 25 R CB -0.387 29.911 30.300 -0.004 0.000 0.858 25 R HN 0.526 nan 8.270 nan 0.000 0.435 26 I N 0.894 121.465 120.570 0.001 0.000 2.226 26 I HA -0.266 3.904 4.170 0.000 0.000 0.245 26 I C 2.258 178.378 176.117 0.006 0.000 1.100 26 I CA 1.424 62.726 61.300 0.004 0.000 1.374 26 I CB -0.190 37.813 38.000 0.005 0.000 1.057 26 I HN 0.192 nan 8.210 nan 0.000 0.413 27 K N 0.769 121.172 120.400 0.005 0.000 2.103 27 K HA -0.185 4.135 4.320 0.000 0.000 0.207 27 K C 2.108 178.711 176.600 0.006 0.000 1.048 27 K CA 1.320 57.611 56.287 0.006 0.000 0.930 27 K CB -0.042 32.461 32.500 0.005 0.000 0.716 27 K HN 0.306 nan 8.250 nan 0.000 0.444 28 K N 0.405 120.805 120.400 0.000 0.000 2.062 28 K HA -0.103 4.217 4.320 0.000 0.000 0.205 28 K C 2.075 178.673 176.600 -0.003 0.000 1.051 28 K CA 0.687 56.971 56.287 -0.006 0.000 0.941 28 K CB -0.148 32.343 32.500 -0.015 0.000 0.719 28 K HN 0.032 nan 8.250 nan 0.000 0.440 29 L N 1.533 122.757 121.223 0.001 0.000 2.093 29 L HA -0.091 4.250 4.340 0.000 0.000 0.208 29 L C 2.036 178.919 176.870 0.022 0.000 1.085 29 L CA 1.236 56.080 54.840 0.008 0.000 0.755 29 L CB -0.512 41.551 42.059 0.007 0.000 0.904 29 L HN 0.049 nan 8.230 nan 0.000 0.435 30 L N -0.723 120.513 121.223 0.022 0.000 2.093 30 L HA -0.155 4.185 4.340 0.000 0.000 0.208 30 L C 2.339 179.235 176.870 0.044 0.000 1.085 30 L CA 1.649 56.507 54.840 0.030 0.000 0.755 30 L CB -0.778 41.295 42.059 0.023 0.000 0.904 30 L HN 0.344 nan 8.230 nan 0.000 0.435 31 Q N -0.709 119.115 119.800 0.040 0.000 2.230 31 Q HA -0.045 4.296 4.340 0.000 0.000 0.202 31 Q C 2.295 178.350 176.000 0.092 0.000 0.963 31 Q CA 1.176 57.014 55.803 0.058 0.000 0.866 31 Q CB -0.119 28.640 28.738 0.036 0.000 0.931 31 Q HN 0.530 nan 8.270 nan 0.000 0.452 32 L N 0.400 121.663 121.223 0.065 0.000 2.109 32 L HA -0.127 4.213 4.340 0.000 0.000 0.207 32 L C 2.513 179.489 176.870 0.176 0.000 1.086 32 L CA 1.651 56.541 54.840 0.083 0.000 0.760 32 L CB -0.667 41.400 42.059 0.014 0.000 0.910 32 L HN 0.284 nan 8.230 nan 0.000 0.437 33 T N -3.411 111.215 114.554 0.119 0.000 2.821 33 T HA -0.113 4.238 4.350 0.000 0.000 0.267 33 T C 1.806 176.575 174.700 0.115 0.000 1.046 33 T CA 1.032 63.198 62.100 0.110 0.000 1.139 33 T CB -0.674 68.233 68.868 0.066 0.000 0.871 33 T HN 0.063 nan 8.240 nan 0.000 0.454 34 V N -0.065 119.917 119.914 0.115 0.000 2.343 34 V HA -0.082 4.038 4.120 0.000 0.000 0.247 34 V C 2.197 178.361 176.094 0.116 0.000 1.051 34 V CA 1.724 64.080 62.300 0.093 0.000 1.036 34 V CB -0.890 30.983 31.823 0.084 0.000 0.654 34 V HN 0.718 nan 8.190 nan 0.000 0.451 35 W N 1.236 122.536 121.300 -0.000 0.000 2.381 35 W HA -0.036 4.624 4.660 -0.000 0.000 0.301 35 W C 2.310 178.829 176.519 -0.000 0.000 1.205 35 W CA 1.702 59.047 57.345 -0.000 0.000 1.285 35 W CB -0.580 28.880 29.460 -0.000 0.000 1.133 35 W HN 0.231 nan 8.180 nan 0.000 0.521 36 G N 0.761 109.719 108.800 0.263 0.000 2.418 36 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 36 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 36 G C 1.460 176.323 174.900 -0.061 0.000 1.158 36 G CA 1.420 46.587 45.100 0.112 0.000 0.771 36 G HN 0.342 nan 8.290 nan 0.000 0.545 37 I N 0.249 120.801 120.570 -0.030 0.000 2.394 37 I HA -0.101 4.069 4.170 0.000 0.000 0.251 37 I C 2.665 178.717 176.117 -0.108 0.000 1.136 37 I CA 1.085 62.354 61.300 -0.050 0.000 1.425 37 I CB -0.089 37.900 38.000 -0.018 0.000 1.079 37 I HN 0.122 nan 8.210 nan 0.000 0.425 38 K N 0.450 120.751 120.400 -0.164 0.000 2.057 38 K HA -0.192 4.128 4.320 0.000 0.000 0.206 38 K C 2.192 178.622 176.600 -0.283 0.000 1.050 38 K CA 1.165 57.324 56.287 -0.213 0.000 0.935 38 K CB 0.144 32.497 32.500 -0.246 0.000 0.715 38 K HN 0.231 nan 8.250 nan 0.000 0.439 39 Q N 0.529 120.073 119.800 -0.426 0.000 2.123 39 Q HA -0.076 4.264 4.340 0.000 0.000 0.199 39 Q C 2.230 178.098 176.000 -0.222 0.000 0.966 39 Q CA 0.941 56.498 55.803 -0.408 0.000 0.845 39 Q CB -0.170 28.201 28.738 -0.611 0.000 0.907 39 Q HN 0.367 nan 8.270 nan 0.000 0.439 40 L N 0.575 121.696 121.223 -0.170 0.000 2.056 40 L HA -0.181 4.159 4.340 0.000 0.000 0.207 40 L C 2.714 179.534 176.870 -0.082 0.000 1.078 40 L CA 1.272 56.054 54.840 -0.097 0.000 0.749 40 L CB -0.460 41.561 42.059 -0.064 0.000 0.901 40 L HN 0.313 nan 8.230 nan 0.000 0.433 41 Q N 0.127 119.874 119.800 -0.089 0.000 2.084 41 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 41 Q C 2.273 178.231 176.000 -0.071 0.000 0.978 41 Q CA 1.750 57.512 55.803 -0.069 0.000 0.844 41 Q CB -0.026 28.672 28.738 -0.067 0.000 0.898 41 Q HN 0.509 nan 8.270 nan 0.000 0.426 42 A N 1.089 123.852 122.820 -0.094 0.000 1.972 42 A HA -0.208 4.112 4.320 0.000 0.000 0.219 42 A C 2.079 179.621 177.584 -0.068 0.000 1.169 42 A CA 1.538 53.524 52.037 -0.085 0.000 0.635 42 A CB -0.559 18.374 19.000 -0.112 0.000 0.810 42 A HN 0.387 nan 8.150 nan 0.000 0.446 43 R N 0.195 120.652 120.500 -0.072 0.000 2.073 43 R HA -0.026 4.314 4.340 0.000 0.000 0.229 43 R C 2.062 178.338 176.300 -0.039 0.000 1.120 43 R CA 1.544 57.612 56.100 -0.053 0.000 0.967 43 R CB -0.388 29.879 30.300 -0.054 0.000 0.862 43 R HN 0.697 nan 8.270 nan 0.000 0.436 44 I N -1.182 119.364 120.570 -0.039 0.000 3.059 44 I HA 0.087 4.257 4.170 0.000 0.000 0.270 44 I C 0.393 176.494 176.117 -0.027 0.000 1.238 44 I CA 0.331 61.613 61.300 -0.029 0.000 1.478 44 I CB 0.133 38.117 38.000 -0.027 0.000 1.097 44 I HN -0.008 nan 8.210 nan 0.000 0.455 45 L N 0.000 121.204 121.223 -0.031 0.000 2.949 45 L HA 0.000 4.340 4.340 0.000 0.000 0.249 45 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 45 L CB 0.000 42.041 42.059 -0.029 0.000 0.961 45 L HN 0.000 nan 8.230 nan 0.000 0.502