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 2rb6_1_A DATA FIRST_RESID 25 DATA SEQUENCE SSQYIXSTKD GKXITSDSKP KLDKTTGXYL YYDEDGREVX IKQEDVTQII DATA SEQUENCE ERLEHHH 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 25 S HA 0.000 nan 4.470 nan 0.000 0.327 25 S C 0.000 174.609 174.600 0.016 0.000 1.055 25 S CA 0.000 58.218 58.200 0.030 0.000 1.107 25 S CB 0.000 63.213 63.200 0.022 0.000 0.593 26 S N 1.978 117.680 115.700 0.003 0.000 2.569 26 S HA 0.279 4.749 4.470 -0.001 0.000 0.274 26 S C -0.095 174.450 174.600 -0.092 0.000 1.353 26 S CA 0.313 58.453 58.200 -0.101 0.000 1.023 26 S CB 0.616 63.702 63.200 -0.191 0.000 0.876 26 S HN 0.402 nan 8.310 nan 0.000 0.540 27 Q N 1.379 121.056 119.800 -0.205 0.000 2.293 27 Q HA 0.468 4.807 4.340 -0.001 0.000 0.261 27 Q C -2.059 173.781 176.000 -0.267 0.000 0.960 27 Q CA -0.236 55.499 55.803 -0.114 0.000 0.882 27 Q CB 0.602 29.297 28.738 -0.072 0.000 1.275 27 Q HN 0.584 nan 8.270 nan 0.000 0.445 28 Y N 3.265 123.554 120.300 -0.018 0.000 2.446 28 Y HA 0.664 5.213 4.550 -0.001 0.000 0.338 28 Y C -0.045 175.813 175.900 -0.070 0.000 1.055 28 Y CA -0.577 57.498 58.100 -0.043 0.000 1.101 28 Y CB 1.480 39.917 38.460 -0.038 0.000 1.221 28 Y HN 0.569 nan 8.280 nan 0.000 0.460 32 T N 2.712 117.243 114.554 -0.040 0.000 2.882 32 T HA 0.313 4.663 4.350 -0.001 0.000 0.287 32 T C 1.420 176.114 174.700 -0.011 0.000 0.992 32 T CA -0.636 61.451 62.100 -0.022 0.000 1.076 32 T CB 1.383 70.243 68.868 -0.013 0.000 0.961 32 T HN 0.601 nan 8.240 nan 0.000 0.490 33 K N 1.400 121.799 120.400 -0.002 0.000 2.160 33 K HA -0.196 4.123 4.320 -0.001 0.000 0.206 33 K C 1.504 178.105 176.600 0.002 0.000 1.047 33 K CA 1.917 58.205 56.287 0.002 0.000 0.930 33 K CB -0.018 32.486 32.500 0.008 0.000 0.720 33 K HN 0.687 nan 8.250 nan 0.000 0.450 34 D N -1.803 118.598 120.400 0.003 0.000 2.371 34 D HA -0.029 4.611 4.640 -0.001 0.000 0.221 34 D C 1.104 177.404 176.300 0.001 0.000 0.986 34 D CA 1.055 55.057 54.000 0.003 0.000 0.899 34 D CB 0.190 40.994 40.800 0.006 0.000 0.902 34 D HN 0.393 nan 8.370 nan 0.000 0.530 35 G N -0.711 108.087 108.800 -0.003 0.000 2.218 35 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.216 35 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.216 35 G C 0.464 175.360 174.900 -0.007 0.000 0.994 35 G CA -0.052 45.045 45.100 -0.005 0.000 0.637 35 G HN 0.287 nan 8.290 nan 0.000 0.505 39 T N 1.028 115.547 114.554 -0.059 0.000 2.944 39 T HA 0.838 5.188 4.350 -0.001 0.000 0.284 39 T C -0.390 174.328 174.700 0.030 0.000 1.010 39 T CA -0.751 61.340 62.100 -0.015 0.000 1.025 39 T CB 2.150 71.034 68.868 0.025 0.000 1.079 39 T HN 0.637 nan 8.240 nan 0.000 0.516 40 S N -0.571 115.184 115.700 0.093 0.000 2.543 40 S HA 0.310 4.780 4.470 -0.001 0.000 0.274 40 S C -0.789 173.937 174.600 0.210 0.000 1.149 40 S CA -0.708 57.603 58.200 0.186 0.000 0.866 40 S CB 1.567 64.880 63.200 0.188 0.000 1.111 40 S HN 0.744 nan 8.310 nan 0.000 0.457 41 D N 1.703 122.219 120.400 0.194 0.000 2.339 41 D HA 0.230 4.870 4.640 -0.001 0.000 0.217 41 D C -0.096 176.318 176.300 0.188 0.000 1.050 41 D CA 0.449 54.552 54.000 0.172 0.000 0.856 41 D CB 0.620 41.480 40.800 0.100 0.000 0.922 41 D HN 0.334 nan 8.370 nan 0.000 0.518 42 S N 0.121 115.914 115.700 0.155 0.000 2.568 42 S HA 0.226 4.695 4.470 -0.001 0.000 0.293 42 S C -0.151 174.291 174.600 -0.263 0.000 1.089 42 S CA -0.835 57.384 58.200 0.031 0.000 0.945 42 S CB 2.997 66.218 63.200 0.036 0.000 1.077 42 S HN -0.024 nan 8.310 nan 0.000 0.485 43 K N 3.347 123.415 120.400 -0.554 0.000 2.436 43 K HA 0.107 4.426 4.320 -0.001 0.000 0.282 43 K C -2.251 174.133 176.600 -0.359 0.000 1.044 43 K CA -1.190 54.501 56.287 -0.994 0.000 1.028 43 K CB 0.091 32.254 32.500 -0.562 0.000 0.919 43 K HN 0.249 nan 8.250 nan 0.000 0.474 44 P HA 0.020 nan 4.420 nan 0.000 0.267 44 P C -1.270 176.126 177.300 0.159 0.000 1.205 44 P CA 0.081 63.199 63.100 0.029 0.000 0.765 44 P CB 0.721 32.396 31.700 -0.040 0.000 0.828 45 K N 3.062 123.575 120.400 0.188 0.000 2.253 45 K HA 0.293 4.612 4.320 -0.001 0.000 0.277 45 K C -0.401 176.237 176.600 0.064 0.000 1.053 45 K CA -0.917 55.444 56.287 0.124 0.000 0.892 45 K CB 0.401 32.943 32.500 0.069 0.000 1.102 45 K HN 0.299 nan 8.250 nan 0.000 0.469 46 L N 4.404 125.574 121.223 -0.088 0.000 2.313 46 L HA 0.200 4.539 4.340 -0.001 0.000 0.282 46 L C -0.664 176.051 176.870 -0.258 0.000 1.092 46 L CA 0.300 54.851 54.840 -0.481 0.000 0.831 46 L CB 0.813 42.459 42.059 -0.687 0.000 1.159 46 L HN 0.563 nan 8.230 nan 0.000 0.442 47 D N 4.356 124.613 120.400 -0.239 0.000 2.428 47 D HA 0.130 4.769 4.640 -0.001 0.000 0.221 47 D C 0.658 176.874 176.300 -0.140 0.000 1.123 47 D CA -0.089 53.828 54.000 -0.137 0.000 0.869 47 D CB 0.884 41.628 40.800 -0.094 0.000 1.032 47 D HN 0.591 nan 8.370 nan 0.000 0.506 48 K N 1.394 121.725 120.400 -0.114 0.000 2.283 48 K HA -0.062 4.258 4.320 -0.001 0.000 0.202 48 K C 1.504 178.066 176.600 -0.064 0.000 1.048 48 K CA 0.860 57.093 56.287 -0.091 0.000 0.948 48 K CB 0.306 32.764 32.500 -0.069 0.000 0.742 48 K HN 0.390 nan 8.250 nan 0.000 0.458 49 T N 0.412 114.933 114.554 -0.056 0.000 2.777 49 T HA -0.111 4.238 4.350 -0.001 0.000 0.266 49 T C 1.944 176.620 174.700 -0.040 0.000 1.040 49 T CA 1.938 64.014 62.100 -0.041 0.000 1.141 49 T CB -0.143 68.704 68.868 -0.035 0.000 0.868 49 T HN 0.446 nan 8.240 nan 0.000 0.444 50 T N -1.438 113.087 114.554 -0.048 0.000 3.054 50 T HA 0.511 4.861 4.350 -0.001 0.000 0.255 50 T C 1.175 175.847 174.700 -0.047 0.000 1.035 50 T CA 0.338 62.413 62.100 -0.041 0.000 0.941 50 T CB -0.069 68.777 68.868 -0.037 0.000 1.026 50 T HN 0.605 nan 8.240 nan 0.000 0.533 54 L N 5.401 126.746 121.223 0.203 0.000 2.307 54 L HA 0.521 4.860 4.340 -0.001 0.000 0.282 54 L C -0.502 176.467 176.870 0.165 0.000 1.051 54 L CA -0.682 54.203 54.840 0.075 0.000 0.804 54 L CB 0.970 43.009 42.059 -0.033 0.000 1.197 54 L HN 0.810 nan 8.230 nan 0.000 0.431 55 Y N 1.556 121.796 120.300 -0.101 0.000 2.689 55 Y HA 0.544 5.094 4.550 -0.001 0.000 0.333 55 Y C -1.884 173.902 175.900 -0.190 0.000 1.208 55 Y CA -1.509 56.559 58.100 -0.053 0.000 1.055 55 Y CB 1.113 39.571 38.460 -0.003 0.000 1.304 55 Y HN 0.313 nan 8.280 nan 0.000 0.455 56 Y N 2.344 122.720 120.300 0.126 0.000 2.341 56 Y HA 0.335 4.884 4.550 -0.001 0.000 0.337 56 Y C 0.053 176.027 175.900 0.125 0.000 1.014 56 Y CA -0.862 57.245 58.100 0.012 0.000 1.111 56 Y CB 1.159 39.639 38.460 0.033 0.000 1.194 56 Y HN 0.701 nan 8.280 nan 0.000 0.462 57 D N 1.298 121.768 120.400 0.117 0.000 2.348 57 D HA 0.116 4.756 4.640 -0.001 0.000 0.249 57 D C -0.753 175.636 176.300 0.150 0.000 1.110 57 D CA -0.662 53.437 54.000 0.165 0.000 0.967 57 D CB 1.079 41.913 40.800 0.058 0.000 1.139 57 D HN 0.430 nan 8.370 nan 0.000 0.466 58 E N 0.336 120.614 120.200 0.131 0.000 2.417 58 E HA 0.089 4.439 4.350 -0.001 0.000 0.261 58 E C -0.288 176.356 176.600 0.072 0.000 1.000 58 E CA 0.124 56.580 56.400 0.095 0.000 0.919 58 E CB -0.258 29.489 29.700 0.078 0.000 0.955 58 E HN 0.266 nan 8.360 nan 0.000 0.455 59 D N 1.862 122.300 120.400 0.063 0.000 2.812 59 D HA -0.157 4.482 4.640 -0.001 0.000 0.237 59 D C 0.170 176.500 176.300 0.049 0.000 1.162 59 D CA 1.605 55.634 54.000 0.048 0.000 0.740 59 D CB -0.921 39.901 40.800 0.036 0.000 1.000 59 D HN 0.699 nan 8.370 nan 0.000 0.416 60 G N -0.862 107.977 108.800 0.066 0.000 2.340 60 G HA2 0.394 4.353 3.960 -0.001 0.000 0.299 60 G HA3 0.394 4.353 3.960 -0.001 0.000 0.299 60 G C -0.719 174.236 174.900 0.091 0.000 1.291 60 G CA -0.705 44.429 45.100 0.057 0.000 0.841 60 G HN 0.208 nan 8.290 nan 0.000 0.500 61 R N 0.142 120.664 120.500 0.036 0.000 2.519 61 R HA 0.421 4.760 4.340 -0.001 0.000 0.244 61 R C 0.634 176.840 176.300 -0.157 0.000 1.241 61 R CA -0.138 55.971 56.100 0.016 0.000 1.120 61 R CB 0.367 30.648 30.300 -0.033 0.000 1.333 61 R HN 0.761 nan 8.270 nan 0.000 0.587 62 E N 0.314 120.283 120.200 -0.384 0.000 2.392 62 E HA 0.291 4.640 4.350 -0.001 0.000 0.256 62 E C -0.572 175.728 176.600 -0.499 0.000 1.145 62 E CA -0.691 55.284 56.400 -0.707 0.000 0.929 62 E CB 1.239 30.470 29.700 -0.780 0.000 0.998 62 E HN 0.249 nan 8.360 nan 0.000 0.442 66 K N 5.665 126.133 120.400 0.113 0.000 2.382 66 K HA 0.132 4.452 4.320 -0.001 0.000 0.275 66 K C 0.720 177.409 176.600 0.149 0.000 1.009 66 K CA -0.402 55.943 56.287 0.097 0.000 0.970 66 K CB 0.601 33.137 32.500 0.060 0.000 0.934 66 K HN 0.572 nan 8.250 nan 0.000 0.479 67 Q N 3.063 122.948 119.800 0.142 0.000 2.061 67 Q HA -0.239 4.101 4.340 -0.001 0.000 0.204 67 Q C 1.513 177.608 176.000 0.158 0.000 0.984 67 Q CA 2.213 58.144 55.803 0.215 0.000 0.846 67 Q CB 0.058 28.827 28.738 0.051 0.000 0.902 67 Q HN 0.778 nan 8.270 nan 0.000 0.421 68 E N -0.635 119.618 120.200 0.087 0.000 2.265 68 E HA -0.181 4.169 4.350 -0.001 0.000 0.196 68 E C 0.882 177.515 176.600 0.054 0.000 0.996 68 E CA 1.379 57.816 56.400 0.061 0.000 0.832 68 E CB -0.127 29.596 29.700 0.039 0.000 0.756 68 E HN 0.234 nan 8.360 nan 0.000 0.491 69 D N 0.535 120.972 120.400 0.062 0.000 2.347 69 D HA 0.033 4.673 4.640 -0.001 0.000 0.213 69 D C -0.289 176.028 176.300 0.029 0.000 0.985 69 D CA 0.341 54.367 54.000 0.043 0.000 0.879 69 D CB 0.541 41.368 40.800 0.045 0.000 0.919 69 D HN 0.001 nan 8.370 nan 0.000 0.526 70 V N 1.294 121.233 119.914 0.041 0.000 2.383 70 V HA 0.137 4.257 4.120 -0.001 0.000 0.275 70 V C 1.605 177.697 176.094 -0.004 0.000 1.036 70 V CA -0.006 62.289 62.300 -0.009 0.000 0.889 70 V CB 1.378 33.163 31.823 -0.063 0.000 0.985 70 V HN 0.188 nan 8.190 nan 0.000 0.459 71 T N 1.366 115.907 114.554 -0.021 0.000 3.009 71 T HA 0.102 4.452 4.350 -0.001 0.000 0.258 71 T C 0.441 175.129 174.700 -0.019 0.000 1.063 71 T CA 0.430 62.523 62.100 -0.011 0.000 1.139 71 T CB 0.076 68.938 68.868 -0.011 0.000 0.890 71 T HN 0.774 nan 8.240 nan 0.000 0.471 72 Q N -0.313 119.459 119.800 -0.047 0.000 2.578 72 Q HA 0.619 4.959 4.340 -0.001 0.000 0.284 72 Q C -2.020 173.928 176.000 -0.088 0.000 0.960 72 Q CA -1.083 54.691 55.803 -0.049 0.000 0.809 72 Q CB 1.302 30.023 28.738 -0.030 0.000 1.462 72 Q HN 0.299 nan 8.270 nan 0.000 0.392 73 I N 2.214 122.741 120.570 -0.071 0.000 2.410 73 I HA 0.443 4.612 4.170 -0.001 0.000 0.286 73 I C -0.795 175.327 176.117 0.008 0.000 1.009 73 I CA -0.855 60.406 61.300 -0.065 0.000 1.111 73 I CB 1.527 39.469 38.000 -0.097 0.000 1.262 73 I HN 0.517 nan 8.210 nan 0.000 0.443 74 I N 5.941 126.515 120.570 0.008 0.000 2.339 74 I HA 0.306 4.475 4.170 -0.001 0.000 0.290 74 I C 0.082 176.132 176.117 -0.111 0.000 0.994 74 I CA -0.445 60.838 61.300 -0.028 0.000 1.191 74 I CB 1.478 39.449 38.000 -0.049 0.000 1.343 74 I HN 0.594 nan 8.210 nan 0.000 0.458 75 E N 7.339 127.429 120.200 -0.183 0.000 2.134 75 E HA 0.398 4.748 4.350 -0.001 0.000 0.278 75 E C -0.838 175.580 176.600 -0.304 0.000 0.959 75 E CA -0.782 55.343 56.400 -0.459 0.000 0.783 75 E CB 1.032 30.505 29.700 -0.377 0.000 1.095 75 E HN 0.502 nan 8.360 nan 0.000 0.399 76 R N 4.104 124.400 120.500 -0.339 0.000 2.310 76 R HA 0.279 4.619 4.340 -0.001 0.000 0.324 76 R C -0.784 175.385 176.300 -0.218 0.000 0.955 76 R CA -0.859 55.119 56.100 -0.202 0.000 0.830 76 R CB 0.853 31.068 30.300 -0.142 0.000 1.154 76 R HN 0.422 nan 8.270 nan 0.000 0.458 77 L N 2.203 123.306 121.223 -0.199 0.000 2.439 77 L HA 0.153 4.493 4.340 -0.001 0.000 0.269 77 L C 0.656 177.287 176.870 -0.399 0.000 1.179 77 L CA 0.602 55.268 54.840 -0.290 0.000 0.828 77 L CB 0.531 42.397 42.059 -0.322 0.000 1.106 77 L HN 0.461 nan 8.230 nan 0.000 0.467 78 E N 1.096 121.085 120.200 -0.352 0.000 2.231 78 E HA 0.257 4.606 4.350 -0.001 0.000 0.277 78 E C -0.482 175.818 176.600 -0.499 0.000 0.999 78 E CA -0.161 56.081 56.400 -0.263 0.000 0.827 78 E CB 0.935 30.632 29.700 -0.005 0.000 1.101 78 E HN 0.589 nan 8.360 nan 0.000 0.393 79 H N -0.133 118.727 119.070 -0.350 0.000 3.622 79 H HA 0.130 4.685 4.556 -0.001 0.000 0.259 79 H C 0.071 174.854 175.328 -0.908 0.000 1.145 79 H CA -0.173 55.469 56.048 -0.677 0.000 1.178 79 H CB 0.723 30.191 29.762 -0.491 0.000 1.542 79 H HN 0.438 nan 8.280 nan 0.000 0.586 80 H N 1.337 120.212 119.070 -0.326 0.000 2.640 80 H HA 0.086 4.642 4.556 -0.001 0.000 0.312 80 H C -0.003 175.232 175.328 -0.156 0.000 1.110 80 H CA -0.038 55.890 56.048 -0.200 0.000 1.098 80 H CB -0.580 29.134 29.762 -0.081 0.000 1.485 80 H HN 0.599 nan 8.280 nan 0.000 0.526 81 H N 0.000 119.123 119.070 0.088 0.000 2.539 81 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 81 H CA 0.000 56.079 56.048 0.052 0.000 1.023 81 H CB 0.000 29.773 29.762 0.018 0.000 1.292 81 H HN 0.000 nan 8.280 nan 0.000 0.496