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 1r5u_1_L DATA FIRST_RESID 25 DATA SEQUENCE ATLKYICAEC SSKLSLSRTD AVRCKDCGHR ILLKARTKRL VQFEAR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.582 177.584 -0.004 0.000 1.274 25 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 25 A CB 0.000 19.001 19.000 0.001 0.000 0.831 26 T N -0.671 113.877 114.554 -0.009 0.000 0.541 26 T HA 0.158 4.508 4.350 0.000 0.000 0.774 26 T C -0.255 174.436 174.700 -0.014 0.000 0.992 26 T CA 1.350 63.442 62.100 -0.014 0.000 4.077 26 T CB -0.846 68.017 68.868 -0.008 0.000 2.303 26 T HN 2.345 nan 8.240 nan 0.000 0.398 27 L N -2.674 118.534 121.223 -0.025 0.000 3.086 27 L HA 0.541 4.881 4.340 0.000 0.000 0.287 27 L C -0.447 176.372 176.870 -0.084 0.000 0.869 27 L CA -0.822 54.003 54.840 -0.024 0.000 1.089 27 L CB 0.617 42.667 42.059 -0.015 0.000 1.699 27 L HN 0.698 nan 8.230 nan 0.000 0.372 28 K N -1.622 118.697 120.400 -0.136 0.000 2.596 28 K HA 0.363 4.683 4.320 0.000 0.000 0.202 28 K C -1.405 174.638 176.600 -0.929 0.000 1.638 28 K CA -0.034 55.977 56.287 -0.459 0.000 1.022 28 K CB 0.999 33.253 32.500 -0.410 0.000 1.382 28 K HN 0.550 nan 8.250 nan 0.000 0.622 29 Y N -0.337 119.968 120.300 0.009 0.000 2.705 29 Y HA 0.545 5.095 4.550 0.000 0.000 0.332 29 Y C -0.817 175.091 175.900 0.013 0.000 1.221 29 Y CA -1.111 56.996 58.100 0.011 0.000 1.059 29 Y CB 1.691 40.158 38.460 0.011 0.000 1.298 29 Y HN -0.243 nan 8.280 nan 0.000 0.459 30 I N 0.929 121.615 120.570 0.193 0.000 2.692 30 I HA 0.280 4.450 4.170 0.000 0.000 0.293 30 I C -1.112 175.065 176.117 0.101 0.000 1.200 30 I CA -0.719 60.647 61.300 0.110 0.000 1.036 30 I CB 1.967 40.008 38.000 0.069 0.000 1.258 30 I HN 0.641 nan 8.210 nan 0.000 0.421 31 C N 4.068 123.416 119.300 0.081 0.000 2.644 31 C HA 0.505 4.965 4.460 0.000 0.000 0.417 31 C C 1.789 176.817 174.990 0.063 0.000 1.304 31 C CA 0.207 59.271 59.018 0.076 0.000 2.035 31 C CB 0.640 28.427 27.740 0.079 0.000 2.673 31 C HN 0.969 nan 8.230 nan 0.000 0.602 32 A N 3.152 126.005 122.820 0.055 0.000 2.119 32 A HA 0.032 4.352 4.320 0.000 0.000 0.216 32 A C 1.977 179.566 177.584 0.008 0.000 1.152 32 A CA 1.276 53.329 52.037 0.027 0.000 0.708 32 A CB -0.210 18.797 19.000 0.012 0.000 0.805 32 A HN 0.977 nan 8.150 nan 0.000 0.460 33 E N -1.033 119.181 120.200 0.022 0.000 2.121 33 E HA -0.044 4.306 4.350 0.000 0.000 0.194 33 E C 1.869 178.492 176.600 0.039 0.000 0.940 33 E CA 0.889 57.294 56.400 0.008 0.000 0.884 33 E CB 0.044 29.733 29.700 -0.017 0.000 0.874 33 E HN 0.729 nan 8.360 nan 0.000 0.471 34 C N 1.311 120.654 119.300 0.071 0.000 2.562 34 C HA 0.180 4.640 4.460 0.000 0.000 0.266 34 C C 0.944 175.960 174.990 0.043 0.000 1.382 34 C CA -0.373 58.678 59.018 0.056 0.000 1.742 34 C CB -1.289 26.489 27.740 0.064 0.000 1.812 34 C HN 0.315 nan 8.230 nan 0.000 0.559 35 S N 1.162 116.889 115.700 0.045 0.000 3.356 35 S HA -0.153 4.317 4.470 0.000 0.000 0.376 35 S C -0.012 174.611 174.600 0.038 0.000 0.924 35 S CA 0.623 58.846 58.200 0.039 0.000 1.316 35 S CB -2.607 60.610 63.200 0.029 0.000 0.922 35 S HN 1.582 nan 8.310 nan 0.000 0.553 36 S N -0.320 115.406 115.700 0.044 0.000 2.501 36 S HA 0.615 5.085 4.470 0.000 0.000 0.301 36 S C -0.340 174.289 174.600 0.048 0.000 1.096 36 S CA -1.295 56.929 58.200 0.040 0.000 1.063 36 S CB 1.415 64.637 63.200 0.037 0.000 1.042 36 S HN 0.482 nan 8.310 nan 0.000 0.494 37 K N 2.543 122.968 120.400 0.041 0.000 2.083 37 K HA 0.151 4.471 4.320 0.000 0.000 0.246 37 K C 0.422 177.059 176.600 0.061 0.000 1.160 37 K CA -0.371 55.944 56.287 0.047 0.000 1.060 37 K CB 0.032 32.548 32.500 0.027 0.000 1.417 37 K HN 0.520 nan 8.250 nan 0.000 0.329 38 L N 1.704 122.981 121.223 0.090 0.000 1.861 38 L HA -0.070 4.270 4.340 0.000 0.000 0.236 38 L C 0.163 177.106 176.870 0.122 0.000 1.072 38 L CA 1.545 56.443 54.840 0.097 0.000 1.324 38 L CB -0.220 41.901 42.059 0.102 0.000 1.126 38 L HN 0.736 nan 8.230 nan 0.000 0.635 39 S N -1.532 114.291 115.700 0.206 0.000 2.707 39 S HA 0.015 4.485 4.470 0.000 0.000 0.857 39 S C -1.066 173.618 174.600 0.141 0.000 0.803 39 S CA 0.061 58.413 58.200 0.254 0.000 1.562 39 S CB -1.462 61.823 63.200 0.143 0.000 1.125 39 S HN 0.669 nan 8.310 nan 0.000 0.230 40 L N 3.755 125.058 121.223 0.132 0.000 2.491 40 L HA 0.751 5.091 4.340 0.000 0.000 0.254 40 L C 0.699 177.599 176.870 0.050 0.000 1.048 40 L CA -0.352 54.518 54.840 0.050 0.000 0.855 40 L CB 2.313 44.367 42.059 -0.008 0.000 1.466 40 L HN 0.948 nan 8.230 nan 0.000 0.409 41 S N 0.242 115.957 115.700 0.026 0.000 2.646 41 S HA 0.543 5.013 4.470 0.000 0.000 0.273 41 S C 0.042 174.646 174.600 0.006 0.000 1.168 41 S CA -0.754 57.460 58.200 0.024 0.000 1.013 41 S CB 0.888 64.099 63.200 0.018 0.000 1.098 41 S HN 0.582 nan 8.310 nan 0.000 0.544 42 R N -0.247 120.258 120.500 0.008 0.000 2.774 42 R HA 0.362 4.702 4.340 0.000 0.000 0.269 42 R C 0.146 176.443 176.300 -0.006 0.000 1.068 42 R CA 0.386 56.486 56.100 -0.000 0.000 1.180 42 R CB -0.504 29.799 30.300 0.004 0.000 1.077 42 R HN 0.812 nan 8.270 nan 0.000 0.513 43 T N 0.274 114.822 114.554 -0.011 0.000 4.039 43 T HA -0.117 4.233 4.350 0.000 0.000 0.352 43 T C -0.313 174.377 174.700 -0.017 0.000 0.756 43 T CA 1.298 63.391 62.100 -0.012 0.000 1.923 43 T CB -1.076 67.788 68.868 -0.007 0.000 1.848 43 T HN 0.751 nan 8.240 nan 0.000 0.835 44 D N -1.438 118.946 120.400 -0.025 0.000 2.539 44 D HA 0.473 5.113 4.640 0.000 0.000 0.232 44 D C 1.568 177.840 176.300 -0.046 0.000 1.256 44 D CA 0.604 54.584 54.000 -0.033 0.000 0.810 44 D CB 0.713 41.493 40.800 -0.034 0.000 1.090 44 D HN 0.632 nan 8.370 nan 0.000 0.519 45 A N 0.198 122.991 122.820 -0.045 0.000 5.195 45 A HA -0.314 4.006 4.320 0.000 0.000 0.339 45 A C 0.341 177.879 177.584 -0.076 0.000 1.740 45 A CA 1.496 53.503 52.037 -0.050 0.000 0.704 45 A CB -0.824 18.153 19.000 -0.039 0.000 1.441 45 A HN 0.361 nan 8.150 nan 0.000 0.397 46 V N -0.496 119.374 119.914 -0.073 0.000 2.809 46 V HA 0.716 4.836 4.120 0.000 0.000 0.290 46 V C -0.183 175.872 176.094 -0.065 0.000 1.305 46 V CA 0.334 62.577 62.300 -0.095 0.000 0.939 46 V CB 1.648 33.417 31.823 -0.089 0.000 1.081 46 V HN 1.230 nan 8.190 nan 0.000 0.439 47 R N 1.655 122.115 120.500 -0.067 0.000 2.979 47 R HA 0.644 4.984 4.340 0.000 0.000 0.286 47 R C -1.285 174.991 176.300 -0.040 0.000 0.972 47 R CA -0.128 55.944 56.100 -0.046 0.000 0.828 47 R CB 1.178 31.449 30.300 -0.049 0.000 1.368 47 R HN 0.805 nan 8.270 nan 0.000 0.511 48 C N -0.037 119.240 119.300 -0.038 0.000 3.018 48 C HA 0.648 5.108 4.460 0.000 0.000 0.393 48 C C -1.051 173.919 174.990 -0.032 0.000 2.195 48 C CA -0.532 58.474 59.018 -0.021 0.000 1.696 48 C CB 1.463 29.202 27.740 -0.002 0.000 2.455 48 C HN 0.546 nan 8.230 nan 0.000 0.478 49 K N 1.740 122.128 120.400 -0.021 0.000 2.299 49 K HA 0.345 4.665 4.320 0.000 0.000 0.268 49 K C -0.331 176.248 176.600 -0.034 0.000 1.075 49 K CA 0.516 56.789 56.287 -0.022 0.000 0.936 49 K CB 0.764 33.261 32.500 -0.006 0.000 1.228 49 K HN 0.784 nan 8.250 nan 0.000 0.454 50 D N -0.479 119.890 120.400 -0.052 0.000 2.136 50 D HA -0.186 4.454 4.640 0.000 0.000 0.181 50 D C -0.222 176.007 176.300 -0.118 0.000 1.459 50 D CA 1.707 55.669 54.000 -0.063 0.000 1.512 50 D CB -0.835 39.943 40.800 -0.037 0.000 1.370 50 D HN 0.690 nan 8.370 nan 0.000 0.544 51 C N 0.810 120.009 119.300 -0.167 0.000 2.185 51 C HA 0.846 5.306 4.460 0.000 0.000 0.357 51 C C 1.882 176.573 174.990 -0.498 0.000 1.053 51 C CA -0.240 58.533 59.018 -0.408 0.000 1.552 51 C CB -0.172 27.380 27.740 -0.314 0.000 1.679 51 C HN 0.489 nan 8.230 nan 0.000 0.453 52 G N 1.709 110.296 108.800 -0.356 0.000 3.122 52 G HA2 -0.075 3.885 3.960 0.000 0.000 0.201 52 G HA3 -0.075 3.885 3.960 0.000 0.000 0.201 52 G C 0.480 175.285 174.900 -0.160 0.000 1.214 52 G CA 0.108 45.084 45.100 -0.207 0.000 1.027 52 G HN 0.930 nan 8.290 nan 0.000 0.499 53 H N 0.460 119.525 119.070 -0.008 0.000 3.191 53 H HA 0.091 4.647 4.556 -0.000 0.000 0.261 53 H C 1.023 176.343 175.328 -0.013 0.000 1.013 53 H CA 0.100 56.143 56.048 -0.008 0.000 1.457 53 H CB 0.348 30.108 29.762 -0.003 0.000 1.535 53 H HN 0.267 nan 8.280 nan 0.000 0.518 54 R N 3.445 123.995 120.500 0.084 0.000 2.858 54 R HA 0.041 4.381 4.340 0.000 0.000 0.228 54 R C 1.658 177.974 176.300 0.027 0.000 1.471 54 R CA -0.013 56.104 56.100 0.029 0.000 1.342 54 R CB -0.307 29.999 30.300 0.010 0.000 1.152 54 R HN 0.617 nan 8.270 nan 0.000 0.521 55 I N -2.129 118.472 120.570 0.053 0.000 2.558 55 I HA 0.023 4.193 4.170 0.000 0.000 0.229 55 I C 0.467 176.600 176.117 0.027 0.000 1.060 55 I CA 0.032 61.354 61.300 0.036 0.000 1.396 55 I CB -0.390 37.632 38.000 0.038 0.000 1.207 55 I HN 0.005 nan 8.210 nan 0.000 0.423 56 L N 1.605 122.853 121.223 0.042 0.000 2.619 56 L HA -0.143 4.197 4.340 0.000 0.000 0.533 56 L C -0.908 176.017 176.870 0.091 0.000 1.002 56 L CA 0.014 54.888 54.840 0.057 0.000 1.266 56 L CB -0.843 41.212 42.059 -0.007 0.000 1.549 56 L HN 0.374 nan 8.230 nan 0.000 0.778 57 L N 4.165 125.457 121.223 0.114 0.000 2.322 57 L HA 0.400 4.740 4.340 0.000 0.000 0.279 57 L C 0.968 177.933 176.870 0.159 0.000 1.036 57 L CA -0.473 54.432 54.840 0.108 0.000 0.807 57 L CB 1.458 43.558 42.059 0.068 0.000 1.226 57 L HN 0.445 nan 8.230 nan 0.000 0.433 58 K N 3.125 123.602 120.400 0.129 0.000 2.737 58 K HA 0.261 4.581 4.320 0.000 0.000 0.251 58 K C 0.531 177.104 176.600 -0.046 0.000 1.280 58 K CA 0.427 56.755 56.287 0.068 0.000 1.219 58 K CB -0.419 32.114 32.500 0.055 0.000 1.587 58 K HN 0.786 nan 8.250 nan 0.000 0.279 59 A N 0.833 123.631 122.820 -0.036 0.000 5.896 59 A HA -0.314 4.006 4.320 0.000 0.000 0.309 59 A C 0.349 177.913 177.584 -0.033 0.000 1.873 59 A CA 1.625 53.630 52.037 -0.054 0.000 0.760 59 A CB -0.617 18.307 19.000 -0.127 0.000 1.279 59 A HN 0.741 nan 8.150 nan 0.000 0.399 60 R N -2.585 117.892 120.500 -0.039 0.000 3.328 60 R HA 0.776 5.116 4.340 0.000 0.000 0.232 60 R C -0.382 175.899 176.300 -0.032 0.000 1.606 60 R CA 0.390 56.478 56.100 -0.021 0.000 1.025 60 R CB 0.835 31.131 30.300 -0.007 0.000 1.701 60 R HN 1.060 nan 8.270 nan 0.000 0.526 61 T N 0.192 114.733 114.554 -0.020 0.000 2.924 61 T HA 0.380 4.730 4.350 0.000 0.000 0.291 61 T C -0.112 174.576 174.700 -0.021 0.000 1.045 61 T CA -0.697 61.388 62.100 -0.026 0.000 1.015 61 T CB 1.782 70.637 68.868 -0.022 0.000 1.103 61 T HN 0.406 nan 8.240 nan 0.000 0.496 62 K N 0.671 121.057 120.400 -0.025 0.000 2.287 62 K HA 0.122 4.442 4.320 0.000 0.000 0.199 62 K C 1.604 178.192 176.600 -0.019 0.000 1.061 62 K CA 0.201 56.476 56.287 -0.020 0.000 0.976 62 K CB 0.137 32.624 32.500 -0.022 0.000 0.898 62 K HN 0.450 nan 8.250 nan 0.000 0.492 63 R N 2.759 123.245 120.500 -0.024 0.000 4.218 63 R HA 0.065 4.405 4.340 0.000 0.000 0.208 63 R C -0.536 175.744 176.300 -0.033 0.000 2.100 63 R CA -0.051 56.032 56.100 -0.027 0.000 1.727 63 R CB -1.524 28.758 30.300 -0.031 0.000 1.186 63 R HN 0.011 nan 8.270 nan 0.000 0.645 64 L N 0.307 121.516 121.223 -0.023 0.000 4.468 64 L HA -0.245 4.095 4.340 0.000 0.000 0.557 64 L C 0.132 176.972 176.870 -0.051 0.000 1.122 64 L CA 0.500 55.328 54.840 -0.020 0.000 0.519 64 L CB -0.424 41.633 42.059 -0.004 0.000 0.572 64 L HN 0.090 nan 8.230 nan 0.000 1.096 65 V N 2.770 122.644 119.914 -0.065 0.000 2.498 65 V HA 0.222 4.342 4.120 0.000 0.000 0.279 65 V C 0.352 176.304 176.094 -0.236 0.000 1.048 65 V CA -0.395 61.786 62.300 -0.199 0.000 0.967 65 V CB 1.291 32.928 31.823 -0.311 0.000 0.988 65 V HN 0.774 nan 8.190 nan 0.000 0.473 66 Q N 2.845 122.467 119.800 -0.297 0.000 2.235 66 Q HA 0.547 4.887 4.340 0.000 0.000 0.250 66 Q C -1.758 174.022 176.000 -0.367 0.000 0.909 66 Q CA -0.387 55.298 55.803 -0.196 0.000 0.910 66 Q CB 1.135 29.802 28.738 -0.117 0.000 1.223 66 Q HN 0.690 nan 8.270 nan 0.000 0.432 67 F N 1.878 121.827 119.950 -0.002 0.000 2.540 67 F HA 0.238 4.765 4.527 -0.000 0.000 0.317 67 F C -0.474 175.325 175.800 -0.002 0.000 1.104 67 F CA -1.084 56.915 58.000 -0.002 0.000 0.913 67 F CB 1.860 40.858 39.000 -0.002 0.000 1.170 67 F HN 0.538 nan 8.300 nan 0.000 0.450 68 E N 1.524 121.880 120.200 0.261 0.000 2.344 68 E HA 0.364 4.714 4.350 0.000 0.000 0.270 68 E C -0.049 176.630 176.600 0.132 0.000 1.021 68 E CA -0.153 56.334 56.400 0.144 0.000 0.887 68 E CB 0.891 30.661 29.700 0.118 0.000 0.997 68 E HN 0.585 nan 8.360 nan 0.000 0.429 69 A N 3.655 126.522 122.820 0.078 0.000 2.462 69 A HA 0.194 4.514 4.320 0.000 0.000 0.261 69 A C 0.199 177.797 177.584 0.024 0.000 1.323 69 A CA -0.271 51.792 52.037 0.043 0.000 0.913 69 A CB -0.089 18.931 19.000 0.034 0.000 1.028 69 A HN 0.410 nan 8.150 nan 0.000 0.511 70 R N 0.000 120.518 120.500 0.030 0.000 2.786 70 R HA 0.000 4.340 4.340 0.000 0.000 0.208 70 R CA 0.000 56.111 56.100 0.019 0.000 0.921 70 R CB 0.000 30.313 30.300 0.021 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535