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 2nvz_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 0.000 177.578 177.584 -0.010 0.000 1.274 25 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 25 A CB 0.000 18.998 19.000 -0.002 0.000 0.831 26 T N 1.388 115.934 114.554 -0.013 0.000 2.497 26 T HA -0.121 4.224 4.350 -0.008 0.000 0.458 26 T C 0.332 175.019 174.700 -0.023 0.000 0.781 26 T CA 1.844 63.933 62.100 -0.018 0.000 3.849 26 T CB -1.980 66.880 68.868 -0.013 0.000 0.678 26 T HN 1.538 nan 8.240 nan 0.000 0.228 27 L N -2.090 119.113 121.223 -0.034 0.000 2.334 27 L HA 0.741 5.077 4.340 -0.008 0.000 0.272 27 L C 0.725 177.539 176.870 -0.094 0.000 1.020 27 L CA -1.089 53.726 54.840 -0.042 0.000 0.812 27 L CB 1.675 43.718 42.059 -0.028 0.000 1.264 27 L HN -0.144 nan 8.230 nan 0.000 0.439 28 K N 0.821 121.145 120.400 -0.128 0.000 2.606 28 K HA 0.289 4.604 4.320 -0.008 0.000 0.199 28 K C -0.650 175.642 176.600 -0.512 0.000 1.403 28 K CA 0.205 56.292 56.287 -0.333 0.000 1.011 28 K CB 0.695 33.007 32.500 -0.313 0.000 1.623 28 K HN 0.563 nan 8.250 nan 0.000 0.512 29 Y N 0.296 120.599 120.300 0.005 0.000 2.524 29 Y HA 0.529 5.075 4.550 -0.007 0.000 0.347 29 Y C -0.458 175.448 175.900 0.009 0.000 1.005 29 Y CA -0.961 57.143 58.100 0.006 0.000 1.025 29 Y CB 2.221 40.684 38.460 0.004 0.000 1.275 29 Y HN -0.142 nan 8.280 nan 0.000 0.460 30 I N 2.387 123.067 120.570 0.183 0.000 2.533 30 I HA 0.391 4.557 4.170 -0.008 0.000 0.290 30 I C -0.822 175.351 176.117 0.093 0.000 1.056 30 I CA -0.747 60.618 61.300 0.107 0.000 1.057 30 I CB 1.454 39.496 38.000 0.070 0.000 1.240 30 I HN 0.682 nan 8.210 nan 0.000 0.423 31 C N 3.316 122.661 119.300 0.073 0.000 2.534 31 C HA 0.653 5.108 4.460 -0.008 0.000 0.385 31 C C 1.735 176.765 174.990 0.068 0.000 1.264 31 C CA -0.512 58.546 59.018 0.067 0.000 2.342 31 C CB 0.598 28.378 27.740 0.066 0.000 2.564 31 C HN 0.961 nan 8.230 nan 0.000 0.603 32 A N 1.975 124.844 122.820 0.082 0.000 1.824 32 A HA -0.016 4.300 4.320 -0.008 0.000 0.215 32 A C 1.129 178.746 177.584 0.055 0.000 1.209 32 A CA 1.624 53.705 52.037 0.073 0.000 0.614 32 A CB -0.878 18.179 19.000 0.096 0.000 0.852 32 A HN 0.991 nan 8.150 nan 0.000 0.447 33 E N -1.305 118.927 120.200 0.054 0.000 2.620 33 E HA 0.340 4.685 4.350 -0.008 0.000 0.255 33 E C 0.567 177.181 176.600 0.023 0.000 1.346 33 E CA -0.157 56.252 56.400 0.014 0.000 1.013 33 E CB -0.589 29.088 29.700 -0.039 0.000 1.131 33 E HN 1.118 nan 8.360 nan 0.000 0.608 34 C N -1.531 117.774 119.300 0.007 0.000 3.744 34 C HA -0.156 4.300 4.460 -0.008 0.000 0.290 34 C C 0.166 175.170 174.990 0.023 0.000 1.385 34 C CA -0.119 58.907 59.018 0.013 0.000 2.099 34 C CB -3.344 24.406 27.740 0.016 0.000 1.359 34 C HN 0.540 nan 8.230 nan 0.000 0.629 35 S N 1.437 117.149 115.700 0.021 0.000 2.887 35 S HA 0.332 4.797 4.470 -0.008 0.000 0.337 35 S C 0.419 175.034 174.600 0.025 0.000 1.209 35 S CA 1.222 59.437 58.200 0.025 0.000 1.186 35 S CB 0.177 63.389 63.200 0.020 0.000 0.925 35 S HN 1.233 nan 8.310 nan 0.000 0.522 36 S N 3.183 118.902 115.700 0.032 0.000 2.566 36 S HA 0.307 4.772 4.470 -0.008 0.000 0.273 36 S C -0.929 173.696 174.600 0.041 0.000 1.157 36 S CA -0.981 57.238 58.200 0.032 0.000 0.938 36 S CB 0.655 63.873 63.200 0.029 0.000 1.087 36 S HN 0.598 nan 8.310 nan 0.000 0.474 37 K N 2.697 123.119 120.400 0.036 0.000 2.412 37 K HA 0.393 4.708 4.320 -0.008 0.000 0.281 37 K C -1.029 175.602 176.600 0.053 0.000 1.027 37 K CA -0.152 56.160 56.287 0.042 0.000 0.989 37 K CB 0.418 32.934 32.500 0.027 0.000 0.935 37 K HN 0.337 nan 8.250 nan 0.000 0.475 38 L N 1.171 122.443 121.223 0.081 0.000 2.370 38 L HA 0.363 4.698 4.340 -0.008 0.000 0.266 38 L C -0.497 176.452 176.870 0.133 0.000 1.002 38 L CA -0.213 54.689 54.840 0.103 0.000 0.818 38 L CB 2.200 44.332 42.059 0.122 0.000 1.325 38 L HN 0.543 nan 8.230 nan 0.000 0.418 39 S N 2.517 118.290 115.700 0.121 0.000 2.594 39 S HA 0.835 5.300 4.470 -0.008 0.000 0.296 39 S C -1.212 173.482 174.600 0.156 0.000 1.124 39 S CA -0.487 57.788 58.200 0.125 0.000 1.011 39 S CB 0.556 63.785 63.200 0.048 0.000 1.016 39 S HN 0.492 nan 8.310 nan 0.000 0.485 40 L N 3.520 124.895 121.223 0.253 0.000 2.323 40 L HA 0.607 4.942 4.340 -0.008 0.000 0.265 40 L C 0.794 177.756 176.870 0.153 0.000 1.012 40 L CA -0.617 54.335 54.840 0.187 0.000 0.820 40 L CB 2.396 44.545 42.059 0.150 0.000 1.334 40 L HN 0.846 nan 8.230 nan 0.000 0.427 41 S N 0.536 116.289 115.700 0.088 0.000 3.026 41 S HA 0.352 4.818 4.470 -0.008 0.000 0.169 41 S C 1.245 175.875 174.600 0.050 0.000 0.680 41 S CA -0.615 57.622 58.200 0.061 0.000 0.826 41 S CB 0.245 63.468 63.200 0.039 0.000 0.779 41 S HN 0.493 nan 8.310 nan 0.000 0.664 42 R N 1.366 121.885 120.500 0.032 0.000 1.950 42 R HA 0.338 4.673 4.340 -0.008 0.000 0.197 42 R C 0.075 176.385 176.300 0.017 0.000 1.471 42 R CA 1.292 57.406 56.100 0.022 0.000 1.156 42 R CB -1.731 28.578 30.300 0.015 0.000 0.905 42 R HN 0.648 nan 8.270 nan 0.000 0.489 43 T N 1.796 116.355 114.554 0.008 0.000 4.047 43 T HA -0.101 4.244 4.350 -0.008 0.000 0.362 43 T C -0.185 174.518 174.700 0.005 0.000 0.757 43 T CA 1.106 63.209 62.100 0.005 0.000 1.975 43 T CB -1.104 67.768 68.868 0.006 0.000 1.820 43 T HN 0.484 nan 8.240 nan 0.000 0.851 44 D N -1.510 118.890 120.400 -0.000 0.000 2.601 44 D HA 0.411 5.046 4.640 -0.008 0.000 0.350 44 D C 1.081 177.369 176.300 -0.020 0.000 1.386 44 D CA 0.956 54.954 54.000 -0.003 0.000 0.929 44 D CB 0.446 41.251 40.800 0.009 0.000 1.456 44 D HN 0.892 nan 8.370 nan 0.000 0.430 45 A N -0.417 122.388 122.820 -0.026 0.000 5.700 45 A HA -0.281 4.034 4.320 -0.008 0.000 0.288 45 A C -0.204 177.337 177.584 -0.072 0.000 2.009 45 A CA 1.123 53.135 52.037 -0.041 0.000 0.716 45 A CB -1.036 17.944 19.000 -0.034 0.000 1.208 45 A HN 0.601 nan 8.150 nan 0.000 0.371 46 V N -0.447 119.419 119.914 -0.079 0.000 2.568 46 V HA 0.757 4.872 4.120 -0.008 0.000 0.276 46 V C -0.221 175.817 176.094 -0.094 0.000 1.002 46 V CA 0.469 62.699 62.300 -0.117 0.000 0.879 46 V CB 1.006 32.749 31.823 -0.132 0.000 1.040 46 V HN 1.184 nan 8.190 nan 0.000 0.457 47 R N 2.383 122.834 120.500 -0.083 0.000 2.633 47 R HA 0.549 4.884 4.340 -0.008 0.000 0.255 47 R C -0.506 175.773 176.300 -0.034 0.000 1.106 47 R CA -0.444 55.624 56.100 -0.054 0.000 0.959 47 R CB 1.627 31.907 30.300 -0.033 0.000 1.259 47 R HN 0.878 nan 8.270 nan 0.000 0.453 48 C N 2.911 122.203 119.300 -0.014 0.000 2.700 48 C HA 0.370 4.825 4.460 -0.008 0.000 0.397 48 C C -0.164 174.835 174.990 0.014 0.000 1.301 48 C CA -0.425 58.598 59.018 0.009 0.000 2.219 48 C CB 0.144 27.903 27.740 0.032 0.000 2.699 48 C HN 0.608 nan 8.230 nan 0.000 0.669 49 K N 3.449 123.861 120.400 0.019 0.000 2.284 49 K HA 0.169 4.484 4.320 -0.008 0.000 0.287 49 K C 0.235 176.846 176.600 0.018 0.000 1.081 49 K CA 0.427 56.724 56.287 0.017 0.000 0.910 49 K CB 0.576 33.087 32.500 0.019 0.000 1.088 49 K HN 0.907 nan 8.250 nan 0.000 0.478 50 D N 0.160 120.569 120.400 0.015 0.000 3.006 50 D HA -0.161 4.475 4.640 -0.008 0.000 0.205 50 D C -0.521 175.789 176.300 0.016 0.000 1.075 50 D CA 0.879 54.887 54.000 0.014 0.000 1.000 50 D CB -1.202 39.605 40.800 0.011 0.000 1.097 50 D HN 0.707 nan 8.370 nan 0.000 0.426 51 C N -1.020 118.294 119.300 0.024 0.000 2.455 51 C HA 0.900 5.355 4.460 -0.008 0.000 0.320 51 C C 1.614 176.634 174.990 0.050 0.000 1.226 51 C CA -0.041 58.997 59.018 0.032 0.000 1.569 51 C CB 1.386 29.149 27.740 0.038 0.000 2.200 51 C HN 0.332 nan 8.230 nan 0.000 0.491 52 G N 1.876 110.708 108.800 0.053 0.000 3.452 52 G HA2 0.291 4.246 3.960 -0.008 0.000 0.258 52 G HA3 0.291 4.246 3.960 -0.008 0.000 0.258 52 G C 0.111 175.098 174.900 0.145 0.000 1.305 52 G CA 0.167 45.307 45.100 0.068 0.000 1.514 52 G HN 0.946 nan 8.290 nan 0.000 0.593 53 H N -0.778 118.286 119.070 -0.009 0.000 2.928 53 H HA 0.426 4.977 4.556 -0.008 0.000 0.371 53 H C 0.048 175.365 175.328 -0.018 0.000 1.186 53 H CA -0.887 55.155 56.048 -0.011 0.000 1.134 53 H CB 2.027 31.784 29.762 -0.008 0.000 1.824 53 H HN 0.181 nan 8.280 nan 0.000 0.554 54 R N 2.159 122.484 120.500 -0.293 0.000 2.549 54 R HA 0.053 4.388 4.340 -0.008 0.000 0.344 54 R C 1.472 177.639 176.300 -0.223 0.000 0.979 54 R CA 0.081 56.059 56.100 -0.203 0.000 1.140 54 R CB 0.484 30.687 30.300 -0.162 0.000 1.377 54 R HN 0.402 nan 8.270 nan 0.000 0.541 55 I N 0.425 120.816 120.570 -0.299 0.000 2.064 55 I HA -0.252 3.914 4.170 -0.008 0.000 0.234 55 I C 0.785 176.847 176.117 -0.092 0.000 1.019 55 I CA 1.062 62.261 61.300 -0.169 0.000 1.301 55 I CB -0.773 37.178 38.000 -0.081 0.000 1.017 55 I HN 0.036 nan 8.210 nan 0.000 0.392 56 L N 0.559 121.752 121.223 -0.049 0.000 2.932 56 L HA -0.173 4.162 4.340 -0.008 0.000 0.604 56 L C -0.108 176.771 176.870 0.014 0.000 1.002 56 L CA -0.152 54.666 54.840 -0.038 0.000 1.316 56 L CB -0.706 41.259 42.059 -0.156 0.000 1.668 56 L HN 0.384 nan 8.230 nan 0.000 0.803 57 L N 3.390 124.660 121.223 0.079 0.000 2.891 57 L HA 0.429 4.764 4.340 -0.008 0.000 0.216 57 L C 1.091 178.092 176.870 0.219 0.000 1.209 57 L CA -0.492 54.415 54.840 0.112 0.000 0.957 57 L CB 0.410 42.517 42.059 0.080 0.000 1.876 57 L HN 0.508 nan 8.230 nan 0.000 0.532 58 K N -1.005 119.486 120.400 0.151 0.000 2.644 58 K HA 0.295 4.611 4.320 -0.008 0.000 0.198 58 K C 0.443 177.057 176.600 0.024 0.000 1.113 58 K CA 0.579 56.930 56.287 0.106 0.000 1.073 58 K CB 0.721 33.276 32.500 0.090 0.000 0.811 58 K HN 0.733 nan 8.250 nan 0.000 0.508 59 A N 0.885 123.729 122.820 0.040 0.000 5.023 59 A HA -0.343 3.973 4.320 -0.008 0.000 0.346 59 A C 0.470 178.060 177.584 0.011 0.000 1.724 59 A CA 2.127 54.177 52.037 0.022 0.000 0.700 59 A CB -0.750 18.256 19.000 0.010 0.000 1.464 59 A HN 0.454 nan 8.150 nan 0.000 0.404 60 R N -2.075 118.421 120.500 -0.007 0.000 2.766 60 R HA 0.612 4.947 4.340 -0.008 0.000 0.270 60 R C -1.298 174.988 176.300 -0.022 0.000 1.035 60 R CA 0.334 56.430 56.100 -0.006 0.000 0.911 60 R CB 1.374 31.675 30.300 0.003 0.000 1.243 60 R HN 0.842 nan 8.270 nan 0.000 0.460 61 T N 1.486 116.029 114.554 -0.018 0.000 2.824 61 T HA 0.299 4.644 4.350 -0.008 0.000 0.280 61 T C 0.277 174.964 174.700 -0.022 0.000 0.995 61 T CA -0.878 61.207 62.100 -0.026 0.000 1.009 61 T CB 1.555 70.407 68.868 -0.026 0.000 0.955 61 T HN 0.418 nan 8.240 nan 0.000 0.452 62 K N 0.873 121.258 120.400 -0.026 0.000 2.439 62 K HA 0.004 4.319 4.320 -0.008 0.000 0.197 62 K C 1.089 177.676 176.600 -0.021 0.000 1.041 62 K CA 0.385 56.659 56.287 -0.021 0.000 0.970 62 K CB 0.005 32.492 32.500 -0.023 0.000 0.773 62 K HN 0.546 nan 8.250 nan 0.000 0.479 63 R N 1.253 121.738 120.500 -0.026 0.000 2.254 63 R HA 0.331 4.666 4.340 -0.008 0.000 0.318 63 R C -0.793 175.486 176.300 -0.035 0.000 1.031 63 R CA -0.403 55.679 56.100 -0.030 0.000 0.905 63 R CB 0.438 30.718 30.300 -0.034 0.000 1.050 63 R HN -0.085 nan 8.270 nan 0.000 0.456 64 L N 2.725 123.927 121.223 -0.036 0.000 2.365 64 L HA 0.454 4.789 4.340 -0.008 0.000 0.267 64 L C 0.203 177.028 176.870 -0.075 0.000 1.033 64 L CA -1.518 53.301 54.840 -0.036 0.000 0.802 64 L CB 1.697 43.747 42.059 -0.015 0.000 1.267 64 L HN 0.487 nan 8.230 nan 0.000 0.457 65 V N -0.827 119.027 119.914 -0.100 0.000 2.607 65 V HA 0.350 4.465 4.120 -0.008 0.000 0.289 65 V C -0.305 175.632 176.094 -0.262 0.000 1.053 65 V CA -0.666 61.479 62.300 -0.258 0.000 0.996 65 V CB 1.057 32.633 31.823 -0.413 0.000 0.995 65 V HN 0.805 nan 8.190 nan 0.000 0.476 66 Q N 2.755 122.357 119.800 -0.330 0.000 2.325 66 Q HA 0.531 4.867 4.340 -0.008 0.000 0.262 66 Q C -1.854 173.959 176.000 -0.312 0.000 0.968 66 Q CA -0.478 55.200 55.803 -0.208 0.000 0.877 66 Q CB 1.463 30.130 28.738 -0.117 0.000 1.253 66 Q HN 0.820 nan 8.270 nan 0.000 0.448 67 F N 2.472 122.422 119.950 -0.001 0.000 2.482 67 F HA 0.219 4.746 4.527 -0.001 0.000 0.331 67 F C -0.102 175.698 175.800 -0.000 0.000 1.115 67 F CA -1.075 56.925 58.000 -0.000 0.000 0.955 67 F CB 1.573 40.573 39.000 0.000 0.000 1.136 67 F HN 0.522 nan 8.300 nan 0.000 0.452 68 E N 1.909 122.255 120.200 0.244 0.000 2.351 68 E HA 0.300 4.645 4.350 -0.008 0.000 0.266 68 E C -0.170 176.500 176.600 0.116 0.000 1.031 68 E CA -0.202 56.281 56.400 0.138 0.000 0.911 68 E CB 0.730 30.493 29.700 0.105 0.000 0.986 68 E HN 0.565 nan 8.360 nan 0.000 0.446 69 A N 5.160 128.024 122.820 0.072 0.000 3.019 69 A HA 0.216 4.531 4.320 -0.008 0.000 0.262 69 A C 0.007 177.604 177.584 0.022 0.000 1.509 69 A CA -0.416 51.643 52.037 0.038 0.000 1.159 69 A CB -0.751 18.268 19.000 0.031 0.000 1.042 69 A HN 0.667 nan 8.150 nan 0.000 0.641 70 R N 0.000 120.515 120.500 0.025 0.000 2.786 70 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 70 R CA 0.000 56.111 56.100 0.018 0.000 0.921 70 R CB 0.000 30.314 30.300 0.023 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535