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 3e90_1_C DATA FIRST_RESID 49 DATA SEQUENCE GTDMWIERTA DISWESDAEI TGSSERVDVR LDDDGNFQLM N 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 49 G HA2 0.000 nan 3.960 nan 0.000 0.244 49 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 49 G C 0.000 174.923 174.900 0.039 0.000 0.946 49 G CA 0.000 45.116 45.100 0.027 0.000 0.502 50 T N -1.386 113.200 114.554 0.052 0.000 2.928 50 T HA 0.604 4.954 4.350 0.000 0.000 0.284 50 T C -0.496 174.271 174.700 0.112 0.000 1.008 50 T CA -0.609 61.537 62.100 0.076 0.000 1.057 50 T CB 2.308 71.228 68.868 0.087 0.000 1.018 50 T HN 0.258 nan 8.240 nan 0.000 0.493 51 D N 0.863 121.347 120.400 0.140 0.000 2.440 51 D HA 0.228 4.868 4.640 0.000 0.000 0.216 51 D C -0.023 176.485 176.300 0.347 0.000 1.150 51 D CA 0.065 54.196 54.000 0.217 0.000 0.832 51 D CB 0.333 41.226 40.800 0.155 0.000 0.992 51 D HN 0.522 nan 8.370 nan 0.000 0.502 52 M N 0.629 120.381 119.600 0.253 0.000 2.364 52 M HA 0.482 4.962 4.480 0.000 0.000 0.334 52 M C -1.032 175.444 176.300 0.292 0.000 1.107 52 M CA -0.830 54.556 55.300 0.144 0.000 0.988 52 M CB 2.126 34.727 32.600 0.002 0.000 1.673 52 M HN -0.024 nan 8.290 nan 0.000 0.441 53 W N 3.315 124.616 121.300 0.002 0.000 3.003 53 W HA 0.851 5.511 4.660 -0.001 0.000 0.362 53 W C -2.022 174.498 176.519 0.002 0.000 1.213 53 W CA -1.081 56.265 57.345 0.002 0.000 1.157 53 W CB 0.554 30.015 29.460 0.002 0.000 1.493 53 W HN 0.627 nan 8.180 nan 0.000 0.589 54 I N -0.973 119.696 120.570 0.164 0.000 2.892 54 I HA 0.748 4.918 4.170 0.000 0.000 0.306 54 I C -1.113 175.104 176.117 0.167 0.000 1.078 54 I CA -1.291 60.029 61.300 0.034 0.000 1.032 54 I CB 2.532 40.548 38.000 0.027 0.000 1.229 54 I HN 0.613 nan 8.210 nan 0.000 0.435 55 E N 3.056 123.307 120.200 0.085 0.000 2.260 55 E HA 0.342 4.692 4.350 0.000 0.000 0.266 55 E C -1.223 175.410 176.600 0.056 0.000 0.887 55 E CA -0.883 55.585 56.400 0.112 0.000 0.777 55 E CB 2.700 32.485 29.700 0.143 0.000 1.205 55 E HN 0.513 nan 8.360 nan 0.000 0.414 56 R N 1.454 121.986 120.500 0.053 0.000 2.570 56 R HA 0.063 4.403 4.340 0.000 0.000 0.277 56 R C 0.418 176.736 176.300 0.029 0.000 1.039 56 R CA 0.852 56.972 56.100 0.034 0.000 1.065 56 R CB 0.644 30.963 30.300 0.032 0.000 0.964 56 R HN 0.557 nan 8.270 nan 0.000 0.428 57 T N 1.197 115.761 114.554 0.018 0.000 2.986 57 T HA 0.416 4.766 4.350 0.000 0.000 0.264 57 T C -0.808 173.897 174.700 0.009 0.000 0.964 57 T CA 0.499 62.607 62.100 0.014 0.000 0.895 57 T CB 0.387 69.259 68.868 0.006 0.000 1.163 57 T HN 0.750 nan 8.240 nan 0.000 0.517 58 A N 0.441 123.267 122.820 0.010 0.000 2.490 58 A HA 0.583 4.903 4.320 0.000 0.000 0.292 58 A C -2.011 175.581 177.584 0.012 0.000 1.047 58 A CA -0.844 51.198 52.037 0.009 0.000 0.632 58 A CB 0.454 19.456 19.000 0.002 0.000 1.323 58 A HN 0.204 nan 8.150 nan 0.000 0.448 59 D N 0.375 120.784 120.400 0.014 0.000 2.312 59 D HA 0.469 5.109 4.640 0.000 0.000 0.248 59 D C -0.156 176.158 176.300 0.024 0.000 1.086 59 D CA 0.130 54.142 54.000 0.020 0.000 0.948 59 D CB 0.991 41.805 40.800 0.023 0.000 1.162 59 D HN 0.449 nan 8.370 nan 0.000 0.446 60 I N 1.271 121.859 120.570 0.030 0.000 2.347 60 I HA 0.112 4.282 4.170 0.000 0.000 0.294 60 I C 0.554 176.705 176.117 0.056 0.000 1.090 60 I CA 0.290 61.613 61.300 0.039 0.000 1.314 60 I CB 0.275 38.298 38.000 0.038 0.000 1.423 60 I HN 0.071 nan 8.210 nan 0.000 0.503 61 S N 7.237 122.977 115.700 0.066 0.000 2.550 61 S HA 0.352 4.822 4.470 0.000 0.000 0.270 61 S C -1.480 173.206 174.600 0.144 0.000 1.145 61 S CA -0.755 57.507 58.200 0.103 0.000 0.852 61 S CB 1.716 64.960 63.200 0.073 0.000 1.119 61 S HN 0.586 nan 8.310 nan 0.000 0.465 62 W N 3.748 125.048 121.300 0.000 0.000 2.365 62 W HA 0.504 5.163 4.660 -0.000 0.000 0.316 62 W C -1.002 175.517 176.519 -0.001 0.000 1.164 62 W CA -0.336 57.009 57.345 -0.001 0.000 1.204 62 W CB 1.170 30.629 29.460 -0.001 0.000 1.213 62 W HN 0.666 nan 8.180 nan 0.000 0.539 63 E N 2.911 122.863 120.200 -0.413 0.000 2.145 63 E HA 0.055 4.405 4.350 0.000 0.000 0.270 63 E C 1.151 177.572 176.600 -0.299 0.000 0.906 63 E CA -0.089 56.169 56.400 -0.236 0.000 0.761 63 E CB 1.972 31.547 29.700 -0.208 0.000 1.116 63 E HN 0.538 nan 8.360 nan 0.000 0.408 64 S N 1.847 117.556 115.700 0.015 0.000 2.419 64 S HA -0.166 4.304 4.470 0.000 0.000 0.233 64 S C 0.864 175.470 174.600 0.009 0.000 1.016 64 S CA 1.189 59.455 58.200 0.110 0.000 0.974 64 S CB -0.057 63.232 63.200 0.148 0.000 0.786 64 S HN 0.515 nan 8.310 nan 0.000 0.492 65 D N 1.690 122.065 120.400 -0.040 0.000 2.395 65 D HA 0.340 4.980 4.640 0.000 0.000 0.226 65 D C 0.328 176.576 176.300 -0.086 0.000 1.146 65 D CA -0.027 53.947 54.000 -0.044 0.000 0.830 65 D CB -0.168 40.615 40.800 -0.028 0.000 0.958 65 D HN 0.481 nan 8.370 nan 0.000 0.501 66 A N 0.987 123.712 122.820 -0.158 0.000 2.454 66 A HA 0.132 4.452 4.320 0.000 0.000 0.260 66 A C 0.658 178.162 177.584 -0.133 0.000 1.106 66 A CA -0.306 51.617 52.037 -0.189 0.000 0.780 66 A CB 0.394 19.191 19.000 -0.339 0.000 1.044 66 A HN 0.071 nan 8.150 nan 0.000 0.498 67 E N 1.283 121.425 120.200 -0.098 0.000 2.398 67 E HA 0.118 4.469 4.350 0.000 0.000 0.263 67 E C -0.400 176.158 176.600 -0.070 0.000 1.046 67 E CA 0.116 56.476 56.400 -0.067 0.000 0.908 67 E CB 1.373 31.042 29.700 -0.052 0.000 0.963 67 E HN 0.659 nan 8.360 nan 0.000 0.431 68 I N 1.224 121.767 120.570 -0.046 0.000 2.437 68 I HA 0.239 4.409 4.170 0.000 0.000 0.298 68 I C -0.015 176.084 176.117 -0.029 0.000 0.984 68 I CA 0.136 61.414 61.300 -0.037 0.000 1.214 68 I CB 1.450 39.441 38.000 -0.016 0.000 1.365 68 I HN 0.385 nan 8.210 nan 0.000 0.469 69 T N 3.798 118.334 114.554 -0.029 0.000 2.731 69 T HA 0.721 5.071 4.350 0.000 0.000 0.300 69 T C -0.413 174.275 174.700 -0.020 0.000 1.283 69 T CA 0.352 62.438 62.100 -0.024 0.000 1.005 69 T CB 1.051 69.901 68.868 -0.029 0.000 1.420 69 T HN 1.325 nan 8.240 nan 0.000 0.503 70 G N 1.268 110.057 108.800 -0.019 0.000 2.760 70 G HA2 0.246 4.206 3.960 0.000 0.000 0.246 70 G HA3 0.246 4.206 3.960 0.000 0.000 0.246 70 G C -0.296 174.596 174.900 -0.013 0.000 1.359 70 G CA 0.219 45.309 45.100 -0.018 0.000 0.861 70 G HN 1.985 nan 8.290 nan 0.000 0.541 71 S N -2.139 113.552 115.700 -0.014 0.000 2.618 71 S HA 0.773 5.243 4.470 0.000 0.000 0.277 71 S C 0.036 174.628 174.600 -0.013 0.000 1.138 71 S CA 0.314 58.507 58.200 -0.011 0.000 0.844 71 S CB 1.969 65.162 63.200 -0.012 0.000 1.127 71 S HN 1.639 nan 8.310 nan 0.000 0.474 72 S N 1.508 117.202 115.700 -0.009 0.000 2.849 72 S HA 0.202 4.672 4.470 0.000 0.000 0.244 72 S C -0.013 174.579 174.600 -0.014 0.000 1.297 72 S CA -0.558 57.636 58.200 -0.010 0.000 1.241 72 S CB -0.583 62.614 63.200 -0.004 0.000 0.958 72 S HN 0.585 nan 8.310 nan 0.000 0.489 73 E N 2.327 122.515 120.200 -0.019 0.000 2.436 73 E HA 0.077 4.427 4.350 0.000 0.000 0.262 73 E C 0.240 176.825 176.600 -0.025 0.000 1.063 73 E CA 0.400 56.787 56.400 -0.021 0.000 0.944 73 E CB 0.484 30.169 29.700 -0.025 0.000 0.950 73 E HN 0.358 nan 8.360 nan 0.000 0.444 74 R N 0.923 121.410 120.500 -0.022 0.000 2.371 74 R HA 0.320 4.660 4.340 0.000 0.000 0.312 74 R C -0.447 175.840 176.300 -0.023 0.000 0.980 74 R CA -0.529 55.558 56.100 -0.022 0.000 0.867 74 R CB 1.161 31.452 30.300 -0.015 0.000 1.163 74 R HN 0.329 nan 8.270 nan 0.000 0.492 75 V N -1.298 118.597 119.914 -0.032 0.000 2.815 75 V HA 0.511 4.631 4.120 0.000 0.000 0.314 75 V C -0.387 175.694 176.094 -0.022 0.000 1.064 75 V CA -1.035 61.249 62.300 -0.028 0.000 0.952 75 V CB 2.433 34.234 31.823 -0.037 0.000 1.020 75 V HN 0.488 nan 8.190 nan 0.000 0.439 76 D N 3.024 123.419 120.400 -0.008 0.000 2.280 76 D HA 0.543 5.183 4.640 0.000 0.000 0.243 76 D C 0.015 176.325 176.300 0.017 0.000 1.129 76 D CA 0.206 54.210 54.000 0.006 0.000 0.848 76 D CB 1.960 42.766 40.800 0.010 0.000 1.107 76 D HN 0.854 nan 8.370 nan 0.000 0.471 77 V N 0.156 120.092 119.914 0.037 0.000 3.160 77 V HA 0.708 4.829 4.120 0.000 0.000 0.310 77 V C -0.539 175.635 176.094 0.133 0.000 1.181 77 V CA -1.163 61.187 62.300 0.084 0.000 1.047 77 V CB 2.834 34.702 31.823 0.075 0.000 1.068 77 V HN 0.451 nan 8.190 nan 0.000 0.441 78 R N 0.872 121.478 120.500 0.177 0.000 2.621 78 R HA 0.705 5.045 4.340 0.000 0.000 0.284 78 R C -2.148 174.227 176.300 0.124 0.000 0.998 78 R CA -0.828 55.350 56.100 0.130 0.000 0.895 78 R CB 2.083 32.422 30.300 0.065 0.000 1.195 78 R HN 0.821 nan 8.270 nan 0.000 0.450 79 L N 5.021 126.249 121.223 0.008 0.000 2.272 79 L HA 0.302 4.642 4.340 0.000 0.000 0.284 79 L C -0.735 176.039 176.870 -0.160 0.000 1.045 79 L CA -0.331 54.362 54.840 -0.245 0.000 0.842 79 L CB 0.698 42.526 42.059 -0.384 0.000 1.224 79 L HN 0.678 nan 8.230 nan 0.000 0.430 80 D N 1.665 121.983 120.400 -0.137 0.000 2.393 80 D HA 0.015 4.655 4.640 0.000 0.000 0.246 80 D C 0.401 176.641 176.300 -0.100 0.000 1.275 80 D CA -0.151 53.797 54.000 -0.087 0.000 0.979 80 D CB 0.632 41.399 40.800 -0.055 0.000 1.101 80 D HN 0.481 nan 8.370 nan 0.000 0.505 81 D N -0.929 119.431 120.400 -0.067 0.000 2.350 81 D HA -0.093 4.547 4.640 0.000 0.000 0.216 81 D C 0.196 176.458 176.300 -0.064 0.000 0.968 81 D CA 0.758 54.721 54.000 -0.061 0.000 0.894 81 D CB -0.039 40.737 40.800 -0.041 0.000 0.909 81 D HN 0.428 nan 8.370 nan 0.000 0.520 82 D N -0.340 120.019 120.400 -0.069 0.000 2.342 82 D HA 0.144 4.784 4.640 0.000 0.000 0.221 82 D C 1.384 177.633 176.300 -0.085 0.000 1.101 82 D CA 0.093 54.056 54.000 -0.062 0.000 0.837 82 D CB 0.664 41.437 40.800 -0.045 0.000 0.938 82 D HN 0.169 nan 8.370 nan 0.000 0.508 83 G N 1.644 110.366 108.800 -0.130 0.000 2.160 83 G HA2 -0.248 3.712 3.960 0.000 0.000 0.251 83 G HA3 -0.248 3.712 3.960 0.000 0.000 0.251 83 G C -0.017 174.744 174.900 -0.232 0.000 1.008 83 G CA -0.350 44.637 45.100 -0.188 0.000 0.724 83 G HN 0.224 nan 8.290 nan 0.000 0.514 84 N N -0.164 118.418 118.700 -0.198 0.000 2.400 84 N HA 0.593 5.333 4.740 0.000 0.000 0.288 84 N C -0.252 175.160 175.510 -0.163 0.000 1.024 84 N CA -0.369 52.603 53.050 -0.131 0.000 0.894 84 N CB 1.054 39.516 38.487 -0.040 0.000 1.173 84 N HN 0.087 nan 8.380 nan 0.000 0.487 85 F N 0.978 120.926 119.950 -0.003 0.000 2.389 85 F HA 0.215 4.743 4.527 0.001 0.000 0.337 85 F C 0.906 176.704 175.800 -0.002 0.000 1.112 85 F CA -0.084 57.914 58.000 -0.002 0.000 1.192 85 F CB 0.876 39.875 39.000 -0.002 0.000 1.185 85 F HN 0.056 nan 8.300 nan 0.000 0.552 86 Q N 3.579 123.500 119.800 0.202 0.000 2.285 86 Q HA 0.350 4.690 4.340 0.000 0.000 0.269 86 Q C -0.813 175.242 176.000 0.093 0.000 1.030 86 Q CA -0.730 55.139 55.803 0.108 0.000 0.788 86 Q CB 2.608 31.383 28.738 0.062 0.000 1.266 86 Q HN 0.619 nan 8.270 nan 0.000 0.438 87 L N 2.570 123.830 121.223 0.062 0.000 2.559 87 L HA 0.108 4.448 4.340 0.000 0.000 0.274 87 L C 0.594 177.485 176.870 0.035 0.000 1.205 87 L CA 0.374 55.238 54.840 0.039 0.000 0.907 87 L CB 0.115 42.188 42.059 0.023 0.000 1.153 87 L HN 0.487 nan 8.230 nan 0.000 0.490 88 M N 5.438 125.058 119.600 0.033 0.000 2.135 88 M HA 0.237 4.717 4.480 0.000 0.000 0.345 88 M C -0.714 175.597 176.300 0.018 0.000 1.340 88 M CA 0.479 55.796 55.300 0.028 0.000 1.162 88 M CB -0.121 32.498 32.600 0.032 0.000 1.570 88 M HN 0.674 nan 8.290 nan 0.000 0.454 89 N N 0.000 118.710 118.700 0.016 0.000 0.000 89 N HA 0.000 4.740 4.740 0.000 0.000 0.000 89 N CA 0.000 53.057 53.050 0.012 0.000 0.000 89 N CB 0.000 38.492 38.487 0.009 0.000 0.000 89 N HN 0.000 nan 8.380 nan 0.000 0.000