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 2r92_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 0.000 177.583 177.584 -0.001 0.000 1.274 25 A CA 0.000 52.037 52.037 0.001 0.000 0.836 25 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 26 T N -0.031 114.524 114.554 0.002 0.000 0.542 26 T HA -0.056 4.294 4.350 -0.000 0.000 0.774 26 T C -0.026 174.673 174.700 -0.002 0.000 0.992 26 T CA 1.255 63.356 62.100 0.001 0.000 4.076 26 T CB -0.822 68.044 68.868 -0.004 0.000 2.303 26 T HN 2.016 nan 8.240 nan 0.000 0.398 27 L N -0.472 120.752 121.223 0.002 0.000 2.305 27 L HA 0.884 5.224 4.340 -0.000 0.000 0.239 27 L C 0.273 177.143 176.870 0.000 0.000 1.146 27 L CA -1.109 53.732 54.840 0.001 0.000 1.038 27 L CB 1.378 43.449 42.059 0.019 0.000 1.591 27 L HN 0.551 nan 8.230 nan 0.000 0.438 28 K N -1.446 118.967 120.400 0.022 0.000 2.928 28 K HA 0.321 4.641 4.320 -0.000 0.000 0.279 28 K C -0.493 176.319 176.600 0.354 0.000 2.573 28 K CA -0.109 56.220 56.287 0.070 0.000 1.413 28 K CB 0.295 32.640 32.500 -0.257 0.000 2.824 28 K HN 0.546 nan 8.250 nan 0.000 0.352 29 Y N 1.177 121.482 120.300 0.008 0.000 2.545 29 Y HA 0.613 5.163 4.550 -0.000 0.000 0.324 29 Y C 0.594 176.499 175.900 0.010 0.000 1.220 29 Y CA -1.221 56.885 58.100 0.009 0.000 1.290 29 Y CB 1.376 39.843 38.460 0.010 0.000 1.355 29 Y HN 0.016 nan 8.280 nan 0.000 0.516 30 I N 0.659 121.336 120.570 0.178 0.000 2.894 30 I HA 0.208 4.378 4.170 -0.000 0.000 0.302 30 I C -0.917 175.245 176.117 0.075 0.000 1.188 30 I CA -0.800 60.558 61.300 0.098 0.000 1.014 30 I CB 2.272 40.308 38.000 0.061 0.000 1.242 30 I HN 0.610 nan 8.210 nan 0.000 0.430 31 C N 2.998 122.333 119.300 0.060 0.000 2.604 31 C HA 0.562 5.022 4.460 -0.000 0.000 0.396 31 C C 1.731 176.735 174.990 0.024 0.000 1.282 31 C CA 0.049 59.098 59.018 0.051 0.000 2.292 31 C CB 0.809 28.582 27.740 0.055 0.000 2.633 31 C HN 0.952 nan 8.230 nan 0.000 0.620 32 A N 2.564 125.388 122.820 0.006 0.000 2.167 32 A HA 0.098 4.418 4.320 -0.000 0.000 0.214 32 A C 1.693 179.249 177.584 -0.046 0.000 1.151 32 A CA 1.384 53.405 52.037 -0.026 0.000 0.735 32 A CB -0.180 18.792 19.000 -0.047 0.000 0.802 32 A HN 0.979 nan 8.150 nan 0.000 0.467 33 E N -1.831 118.345 120.200 -0.040 0.000 2.940 33 E HA 0.031 4.381 4.350 -0.000 0.000 0.203 33 E C 1.082 177.679 176.600 -0.005 0.000 0.995 33 E CA 0.500 56.874 56.400 -0.043 0.000 1.396 33 E CB 0.165 29.808 29.700 -0.094 0.000 1.310 33 E HN 0.599 nan 8.360 nan 0.000 0.613 34 C N 2.680 121.992 119.300 0.020 0.000 2.271 34 C HA 0.330 4.790 4.460 -0.000 0.000 0.364 34 C C 0.788 175.794 174.990 0.027 0.000 1.337 34 C CA -1.120 57.916 59.018 0.030 0.000 1.753 34 C CB -2.214 25.555 27.740 0.048 0.000 2.123 34 C HN 0.214 nan 8.230 nan 0.000 0.577 35 S N 1.766 117.478 115.700 0.019 0.000 4.359 35 S HA 0.115 4.585 4.470 -0.000 0.000 0.523 35 S C 0.173 174.787 174.600 0.025 0.000 0.950 35 S CA 0.973 59.185 58.200 0.021 0.000 1.346 35 S CB -1.127 62.081 63.200 0.013 0.000 0.952 35 S HN 1.612 nan 8.310 nan 0.000 0.516 36 S N 1.433 117.152 115.700 0.032 0.000 2.603 36 S HA 0.426 4.896 4.470 -0.000 0.000 0.274 36 S C -0.837 173.784 174.600 0.034 0.000 1.168 36 S CA -1.419 56.799 58.200 0.029 0.000 0.963 36 S CB 0.922 64.138 63.200 0.026 0.000 1.078 36 S HN 0.624 nan 8.310 nan 0.000 0.477 37 K N 2.383 122.800 120.400 0.028 0.000 2.258 37 K HA -0.019 4.301 4.320 -0.000 0.000 0.266 37 K C 0.473 177.082 176.600 0.015 0.000 1.204 37 K CA -0.139 56.163 56.287 0.026 0.000 1.206 37 K CB -0.043 32.466 32.500 0.014 0.000 0.854 37 K HN 0.539 nan 8.250 nan 0.000 0.453 38 L N 2.330 123.567 121.223 0.024 0.000 2.255 38 L HA 0.131 4.471 4.340 -0.000 0.000 0.196 38 L C 0.199 177.025 176.870 -0.072 0.000 1.202 38 L CA 1.352 56.191 54.840 -0.001 0.000 0.819 38 L CB -0.248 41.835 42.059 0.039 0.000 1.006 38 L HN 0.818 nan 8.230 nan 0.000 0.480 39 S N -2.143 113.454 115.700 -0.172 0.000 3.273 39 S HA -0.037 4.433 4.470 -0.000 0.000 0.842 39 S C -0.613 173.796 174.600 -0.318 0.000 1.077 39 S CA 0.415 58.388 58.200 -0.378 0.000 1.159 39 S CB -1.047 62.017 63.200 -0.226 0.000 0.798 39 S HN 0.626 nan 8.310 nan 0.000 0.271 40 L N 1.245 122.228 121.223 -0.400 0.000 2.626 40 L HA 0.705 5.045 4.340 -0.000 0.000 0.280 40 L C 0.092 176.861 176.870 -0.168 0.000 0.798 40 L CA -0.194 54.520 54.840 -0.209 0.000 1.129 40 L CB 0.705 42.690 42.059 -0.124 0.000 1.650 40 L HN 1.358 nan 8.230 nan 0.000 0.341 41 S N -1.309 114.345 115.700 -0.077 0.000 3.636 41 S HA 0.454 4.924 4.470 -0.000 0.000 0.304 41 S C -1.204 173.403 174.600 0.011 0.000 1.165 41 S CA -1.018 57.166 58.200 -0.028 0.000 1.244 41 S CB 1.181 64.363 63.200 -0.030 0.000 1.621 41 S HN 0.461 nan 8.310 nan 0.000 0.537 42 R N 1.020 121.527 120.500 0.012 0.000 2.539 42 R HA 0.588 4.928 4.340 -0.000 0.000 0.275 42 R C 0.363 176.671 176.300 0.014 0.000 1.077 42 R CA 0.679 56.791 56.100 0.019 0.000 1.097 42 R CB -0.136 30.173 30.300 0.015 0.000 1.018 42 R HN 0.799 nan 8.270 nan 0.000 0.483 43 T N -0.237 114.327 114.554 0.018 0.000 9.351 43 T HA -0.193 4.157 4.350 -0.000 0.000 0.379 43 T C 0.367 175.075 174.700 0.013 0.000 1.718 43 T CA 1.882 63.991 62.100 0.014 0.000 2.622 43 T CB -0.874 67.999 68.868 0.009 0.000 2.809 43 T HN 0.748 nan 8.240 nan 0.000 1.195 44 D N 2.173 122.581 120.400 0.013 0.000 2.488 44 D HA 0.412 5.052 4.640 -0.000 0.000 0.260 44 D C 1.294 177.606 176.300 0.020 0.000 1.273 44 D CA 0.993 54.999 54.000 0.010 0.000 0.912 44 D CB -0.722 40.078 40.800 -0.001 0.000 0.982 44 D HN 0.965 nan 8.370 nan 0.000 0.492 45 A N -0.710 122.124 122.820 0.024 0.000 6.182 45 A HA -0.276 4.044 4.320 -0.000 0.000 0.285 45 A C 0.473 178.084 177.584 0.046 0.000 1.979 45 A CA 0.747 52.801 52.037 0.029 0.000 0.740 45 A CB -0.516 18.497 19.000 0.020 0.000 1.172 45 A HN 0.304 nan 8.150 nan 0.000 0.388 46 V N 0.398 120.340 119.914 0.048 0.000 2.793 46 V HA 0.285 4.405 4.120 -0.000 0.000 0.361 46 V C 0.751 176.882 176.094 0.062 0.000 1.298 46 V CA 0.402 62.744 62.300 0.070 0.000 1.343 46 V CB -0.191 31.673 31.823 0.068 0.000 1.410 46 V HN 0.816 nan 8.190 nan 0.000 0.656 47 R N -0.286 120.243 120.500 0.049 0.000 2.722 47 R HA 0.792 5.132 4.340 -0.000 0.000 0.210 47 R C -0.394 175.936 176.300 0.050 0.000 1.453 47 R CA -0.140 55.984 56.100 0.040 0.000 0.964 47 R CB 1.020 31.331 30.300 0.019 0.000 2.311 47 R HN 0.433 nan 8.270 nan 0.000 0.517 48 C N -0.438 118.884 119.300 0.036 0.000 3.321 48 C HA 0.329 4.789 4.460 -0.000 0.000 0.329 48 C C -1.410 173.594 174.990 0.023 0.000 1.394 48 C CA -0.909 58.133 59.018 0.039 0.000 1.291 48 C CB 1.753 29.527 27.740 0.057 0.000 1.606 48 C HN 0.519 nan 8.230 nan 0.000 0.463 49 K N 2.868 123.282 120.400 0.022 0.000 2.054 49 K HA 0.275 4.595 4.320 -0.000 0.000 0.242 49 K C 0.234 176.843 176.600 0.015 0.000 1.157 49 K CA 1.214 57.510 56.287 0.014 0.000 1.079 49 K CB -0.286 32.221 32.500 0.012 0.000 1.331 49 K HN 0.869 nan 8.250 nan 0.000 0.317 50 D N -0.458 119.948 120.400 0.009 0.000 3.993 50 D HA -0.213 4.427 4.640 -0.000 0.000 0.197 50 D C -0.823 175.475 176.300 -0.003 0.000 0.775 50 D CA 1.220 55.222 54.000 0.004 0.000 2.036 50 D CB -1.106 39.701 40.800 0.011 0.000 1.160 50 D HN 0.511 nan 8.370 nan 0.000 0.526 51 C N 2.949 122.260 119.300 0.017 0.000 2.638 51 C HA 0.604 5.064 4.460 -0.000 0.000 0.400 51 C C 2.254 177.231 174.990 -0.022 0.000 1.421 51 C CA -0.024 59.003 59.018 0.016 0.000 1.492 51 C CB -0.742 27.081 27.740 0.138 0.000 2.372 51 C HN 0.533 nan 8.230 nan 0.000 0.618 52 G N 2.563 111.286 108.800 -0.128 0.000 2.679 52 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 52 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 52 G C 0.628 175.500 174.900 -0.045 0.000 1.267 52 G CA 0.520 45.555 45.100 -0.108 0.000 0.799 52 G HN 0.947 nan 8.290 nan 0.000 0.606 53 H N 0.890 119.967 119.070 0.011 0.000 1.779 53 H HA -0.119 4.437 4.556 0.000 0.000 0.310 53 H C 0.720 176.056 175.328 0.014 0.000 0.785 53 H CA 0.878 56.933 56.048 0.010 0.000 1.035 53 H CB -0.618 29.150 29.762 0.010 0.000 1.505 53 H HN 0.467 nan 8.280 nan 0.000 0.260 54 R N 3.243 123.804 120.500 0.101 0.000 4.218 54 R HA 0.035 4.375 4.340 -0.000 0.000 0.208 54 R C 1.841 178.178 176.300 0.061 0.000 2.100 54 R CA 0.155 56.297 56.100 0.069 0.000 1.727 54 R CB -0.252 30.074 30.300 0.043 0.000 1.186 54 R HN 0.559 nan 8.270 nan 0.000 0.645 55 I N -1.905 118.708 120.570 0.071 0.000 3.716 55 I HA 0.110 4.280 4.170 -0.000 0.000 0.229 55 I C 0.432 176.557 176.117 0.013 0.000 1.022 55 I CA -0.188 61.132 61.300 0.032 0.000 1.503 55 I CB -0.404 37.608 38.000 0.021 0.000 1.378 55 I HN 0.062 nan 8.210 nan 0.000 0.449 56 L N 1.819 123.055 121.223 0.021 0.000 2.626 56 L HA -0.133 4.207 4.340 -0.000 0.000 0.571 56 L C -0.488 176.349 176.870 -0.055 0.000 1.001 56 L CA -0.131 54.717 54.840 0.014 0.000 1.280 56 L CB -1.119 40.967 42.059 0.045 0.000 1.779 56 L HN 0.396 nan 8.230 nan 0.000 0.887 57 L N 2.877 124.079 121.223 -0.035 0.000 2.657 57 L HA 0.443 4.783 4.340 -0.000 0.000 0.240 57 L C 1.205 178.019 176.870 -0.093 0.000 1.151 57 L CA -0.511 54.291 54.840 -0.064 0.000 0.831 57 L CB 0.730 42.775 42.059 -0.024 0.000 1.539 57 L HN 0.630 nan 8.230 nan 0.000 0.511 58 K N -0.095 120.261 120.400 -0.073 0.000 2.402 58 K HA 0.324 4.644 4.320 -0.000 0.000 0.204 58 K C -0.206 176.426 176.600 0.053 0.000 1.056 58 K CA 0.291 56.554 56.287 -0.041 0.000 1.069 58 K CB 0.716 33.153 32.500 -0.105 0.000 0.888 58 K HN 0.692 nan 8.250 nan 0.000 0.546 59 A N 1.730 124.574 122.820 0.041 0.000 2.431 59 A HA -0.237 4.083 4.320 -0.000 0.000 0.683 59 A C -0.060 177.550 177.584 0.044 0.000 0.207 59 A CA 0.604 52.669 52.037 0.047 0.000 0.202 59 A CB -0.680 18.360 19.000 0.066 0.000 3.949 59 A HN 0.646 nan 8.150 nan 0.000 0.546 60 R N 0.752 121.274 120.500 0.037 0.000 2.919 60 R HA 0.213 4.553 4.340 -0.000 0.000 0.271 60 R C 0.476 176.801 176.300 0.041 0.000 0.995 60 R CA 1.198 57.321 56.100 0.038 0.000 1.158 60 R CB 0.089 30.411 30.300 0.036 0.000 1.071 60 R HN 0.871 nan 8.270 nan 0.000 0.476 61 T N 2.112 116.690 114.554 0.041 0.000 2.918 61 T HA 0.120 4.470 4.350 -0.000 0.000 0.283 61 T C 0.909 175.630 174.700 0.035 0.000 1.001 61 T CA -0.736 61.386 62.100 0.038 0.000 1.041 61 T CB 1.474 70.363 68.868 0.034 0.000 1.028 61 T HN 0.453 nan 8.240 nan 0.000 0.511 62 K N 1.049 121.467 120.400 0.030 0.000 2.026 62 K HA -0.026 4.294 4.320 -0.000 0.000 0.208 62 K C 0.830 177.447 176.600 0.027 0.000 1.048 62 K CA 0.998 57.301 56.287 0.026 0.000 0.929 62 K CB -0.092 32.421 32.500 0.022 0.000 0.713 62 K HN 0.548 nan 8.250 nan 0.000 0.439 63 R N 1.655 122.171 120.500 0.026 0.000 2.585 63 R HA 0.034 4.374 4.340 -0.000 0.000 0.275 63 R C -0.341 175.981 176.300 0.036 0.000 1.018 63 R CA -0.070 56.045 56.100 0.026 0.000 1.072 63 R CB -0.218 30.095 30.300 0.021 0.000 0.953 63 R HN 0.005 nan 8.270 nan 0.000 0.419 64 L N 2.997 124.243 121.223 0.039 0.000 2.426 64 L HA 0.176 4.516 4.340 -0.000 0.000 0.271 64 L C 0.414 177.326 176.870 0.070 0.000 1.169 64 L CA -0.757 54.117 54.840 0.057 0.000 0.836 64 L CB 0.918 43.008 42.059 0.052 0.000 1.112 64 L HN 0.534 nan 8.230 nan 0.000 0.465 65 V N 0.651 120.638 119.914 0.122 0.000 2.435 65 V HA 0.460 4.580 4.120 -0.000 0.000 0.290 65 V C -0.335 175.897 176.094 0.231 0.000 1.030 65 V CA -0.796 61.585 62.300 0.136 0.000 0.881 65 V CB 1.408 33.354 31.823 0.205 0.000 0.983 65 V HN 0.891 nan 8.190 nan 0.000 0.445 66 Q N 2.795 122.657 119.800 0.104 0.000 2.245 66 Q HA 0.638 4.978 4.340 -0.000 0.000 0.256 66 Q C -1.978 174.094 176.000 0.119 0.000 0.942 66 Q CA -0.565 55.343 55.803 0.174 0.000 0.896 66 Q CB 1.804 30.582 28.738 0.067 0.000 1.272 66 Q HN 0.751 nan 8.270 nan 0.000 0.442 67 F N 0.859 120.810 119.950 0.001 0.000 2.579 67 F HA 0.342 4.869 4.527 -0.000 0.000 0.324 67 F C -0.393 175.407 175.800 0.000 0.000 1.058 67 F CA -1.021 56.979 58.000 0.000 0.000 0.944 67 F CB 1.617 40.617 39.000 0.000 0.000 1.245 67 F HN 0.522 nan 8.300 nan 0.000 0.477 68 E N 0.135 120.441 120.200 0.176 0.000 2.354 68 E HA 0.478 4.828 4.350 -0.000 0.000 0.269 68 E C 0.008 176.676 176.600 0.113 0.000 1.036 68 E CA -0.182 56.277 56.400 0.099 0.000 0.876 68 E CB 0.936 30.671 29.700 0.057 0.000 1.009 68 E HN 0.617 nan 8.360 nan 0.000 0.416 69 A N 3.263 126.126 122.820 0.072 0.000 2.278 69 A HA 0.107 4.427 4.320 -0.000 0.000 0.212 69 A C 0.382 177.990 177.584 0.040 0.000 1.213 69 A CA 0.135 52.205 52.037 0.054 0.000 0.840 69 A CB -0.062 18.960 19.000 0.037 0.000 0.866 69 A HN 0.382 nan 8.150 nan 0.000 0.489 70 R N 0.000 120.525 120.500 0.042 0.000 2.786 70 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 70 R CA 0.000 56.118 56.100 0.031 0.000 0.921 70 R CB 0.000 30.315 30.300 0.025 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535