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 1twh_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 0.000 177.590 177.584 0.010 0.000 1.274 25 A CA 0.000 52.041 52.037 0.007 0.000 0.836 25 A CB 0.000 19.004 19.000 0.007 0.000 0.831 26 T N -0.318 114.241 114.554 0.009 0.000 0.541 26 T HA -0.174 4.176 4.350 0.000 0.000 0.774 26 T C 0.917 175.625 174.700 0.012 0.000 0.992 26 T CA 0.969 63.075 62.100 0.010 0.000 4.077 26 T CB -0.762 68.114 68.868 0.014 0.000 2.303 26 T HN 1.522 nan 8.240 nan 0.000 0.398 27 L N -1.460 119.771 121.223 0.013 0.000 2.567 27 L HA 0.374 4.714 4.340 0.000 0.000 0.228 27 L C 2.037 178.922 176.870 0.024 0.000 1.046 27 L CA 0.038 54.887 54.840 0.014 0.000 1.013 27 L CB -0.906 41.153 42.059 0.000 0.000 1.944 27 L HN 0.694 nan 8.230 nan 0.000 0.510 28 K N 0.691 121.101 120.400 0.018 0.000 2.946 28 K HA -0.295 4.025 4.320 0.000 0.000 0.256 28 K C -0.112 176.435 176.600 -0.088 0.000 0.721 28 K CA 2.792 59.087 56.287 0.014 0.000 1.156 28 K CB -0.766 31.811 32.500 0.129 0.000 1.047 28 K HN 0.162 nan 8.250 nan 0.000 0.650 29 Y N -0.905 119.399 120.300 0.007 0.000 2.602 29 Y HA 0.638 5.188 4.550 0.000 0.000 0.330 29 Y C 0.477 176.383 175.900 0.010 0.000 1.114 29 Y CA -0.900 57.206 58.100 0.008 0.000 1.182 29 Y CB 1.193 39.658 38.460 0.009 0.000 1.305 29 Y HN 0.100 nan 8.280 nan 0.000 0.502 30 I N -0.030 120.631 120.570 0.152 0.000 2.994 30 I HA 0.296 4.466 4.170 0.000 0.000 0.306 30 I C -1.337 174.835 176.117 0.091 0.000 1.195 30 I CA -0.880 60.474 61.300 0.089 0.000 1.001 30 I CB 2.349 40.378 38.000 0.048 0.000 1.244 30 I HN 0.512 nan 8.210 nan 0.000 0.437 31 c N 3.859 122.500 118.600 0.067 0.000 2.265 31 c HA 0.559 5.129 4.570 0.000 0.000 0.332 31 c C 1.627 175.745 174.090 0.047 0.000 1.248 31 c CA -0.080 56.286 56.329 0.062 0.000 1.727 31 c CB -0.104 42.442 42.510 0.061 0.000 2.348 31 c HN 0.967 nan 8.230 nan 0.000 0.519 32 A N 4.095 126.938 122.820 0.039 0.000 1.882 32 A HA -0.223 4.097 4.320 0.000 0.000 0.220 32 A C 2.223 179.811 177.584 0.006 0.000 1.253 32 A CA 2.136 54.182 52.037 0.014 0.000 0.664 32 A CB -0.687 18.310 19.000 -0.005 0.000 0.838 32 A HN 0.928 nan 8.150 nan 0.000 0.460 33 E N -0.721 119.482 120.200 0.005 0.000 1.996 33 E HA -0.182 4.168 4.350 0.000 0.000 0.197 33 E C 2.305 178.936 176.600 0.051 0.000 1.002 33 E CA 1.834 58.248 56.400 0.024 0.000 0.840 33 E CB -0.483 29.236 29.700 0.032 0.000 0.786 33 E HN 0.823 nan 8.360 nan 0.000 0.469 34 C N -0.283 119.060 119.300 0.072 0.000 2.576 34 C HA 0.332 4.792 4.460 0.000 0.000 0.267 34 C C 1.234 176.248 174.990 0.039 0.000 1.364 34 C CA 0.323 59.375 59.018 0.057 0.000 1.723 34 C CB -0.486 27.290 27.740 0.060 0.000 1.778 34 C HN 0.389 nan 8.230 nan 0.000 0.572 35 S N 0.116 115.838 115.700 0.037 0.000 3.619 35 S HA -0.115 4.355 4.470 0.000 0.000 0.287 35 S C -0.047 174.569 174.600 0.028 0.000 1.222 35 S CA 0.682 58.900 58.200 0.029 0.000 0.821 35 S CB -1.794 61.419 63.200 0.022 0.000 0.985 35 S HN 1.689 nan 8.310 nan 0.000 0.611 36 S N 0.906 116.626 115.700 0.034 0.000 2.720 36 S HA 0.455 4.925 4.470 0.000 0.000 0.278 36 S C -0.854 173.768 174.600 0.038 0.000 1.172 36 S CA -1.159 57.060 58.200 0.031 0.000 1.019 36 S CB 1.439 64.656 63.200 0.029 0.000 1.049 36 S HN 0.378 nan 8.310 nan 0.000 0.483 37 K N 2.603 123.024 120.400 0.035 0.000 2.405 37 K HA 0.038 4.358 4.320 0.000 0.000 0.276 37 K C 0.113 176.743 176.600 0.049 0.000 1.099 37 K CA 0.014 56.327 56.287 0.044 0.000 1.120 37 K CB 0.211 32.733 32.500 0.037 0.000 0.877 37 K HN 0.611 nan 8.250 nan 0.000 0.472 38 L N 1.860 123.123 121.223 0.067 0.000 2.826 38 L HA 0.323 4.663 4.340 0.000 0.000 0.160 38 L C -0.116 176.800 176.870 0.076 0.000 1.810 38 L CA 0.078 54.953 54.840 0.057 0.000 2.452 38 L CB 0.828 42.920 42.059 0.055 0.000 2.919 38 L HN 0.673 nan 8.230 nan 0.000 0.622 39 S N -0.434 115.310 115.700 0.074 0.000 2.544 39 S HA 0.335 4.806 4.470 0.000 0.000 0.310 39 S C -1.199 173.419 174.600 0.029 0.000 0.545 39 S CA -0.458 57.806 58.200 0.107 0.000 0.653 39 S CB -0.908 62.344 63.200 0.087 0.000 1.039 39 S HN 0.585 nan 8.310 nan 0.000 0.566 40 L N 2.581 123.782 121.223 -0.036 0.000 2.786 40 L HA 0.837 5.177 4.340 0.000 0.000 0.259 40 L C 0.503 177.317 176.870 -0.093 0.000 1.099 40 L CA -0.145 54.656 54.840 -0.065 0.000 0.995 40 L CB 1.804 43.823 42.059 -0.068 0.000 1.580 40 L HN 0.705 nan 8.230 nan 0.000 0.373 41 S N -0.790 114.863 115.700 -0.079 0.000 4.390 41 S HA 0.442 4.912 4.470 0.000 0.000 0.188 41 S C -1.130 173.437 174.600 -0.055 0.000 1.268 41 S CA -0.789 57.367 58.200 -0.074 0.000 1.105 41 S CB 0.684 63.868 63.200 -0.026 0.000 2.050 41 S HN 0.533 nan 8.310 nan 0.000 0.689 42 R N 1.665 122.147 120.500 -0.029 0.000 2.460 42 R HA 0.790 5.130 4.340 0.000 0.000 0.303 42 R C -0.182 176.108 176.300 -0.017 0.000 0.968 42 R CA 0.093 56.181 56.100 -0.020 0.000 0.889 42 R CB 0.185 30.480 30.300 -0.010 0.000 1.123 42 R HN 0.706 nan 8.270 nan 0.000 0.455 43 T N -1.212 113.332 114.554 -0.016 0.000 7.714 43 T HA -0.221 4.129 4.350 0.000 0.000 0.312 43 T C 0.582 175.271 174.700 -0.019 0.000 1.937 43 T CA 1.733 63.824 62.100 -0.014 0.000 2.886 43 T CB -1.074 67.788 68.868 -0.010 0.000 2.426 43 T HN 0.800 nan 8.240 nan 0.000 1.226 44 D N 0.218 120.602 120.400 -0.027 0.000 2.355 44 D HA 0.466 5.106 4.640 0.000 0.000 0.206 44 D C 1.219 177.499 176.300 -0.033 0.000 1.010 44 D CA 1.342 55.324 54.000 -0.031 0.000 0.875 44 D CB 0.526 41.303 40.800 -0.040 0.000 0.966 44 D HN 0.930 nan 8.370 nan 0.000 0.512 45 A N -0.887 121.912 122.820 -0.035 0.000 5.472 45 A HA -0.071 4.249 4.320 0.000 0.000 0.197 45 A C -0.627 176.929 177.584 -0.048 0.000 2.574 45 A CA 0.159 52.175 52.037 -0.034 0.000 0.690 45 A CB -0.810 18.174 19.000 -0.027 0.000 0.687 45 A HN 0.507 nan 8.150 nan 0.000 0.314 46 V N -2.829 117.059 119.914 -0.043 0.000 5.014 46 V HA 0.526 4.646 4.120 0.000 0.000 0.822 46 V C -0.068 176.012 176.094 -0.023 0.000 2.349 46 V CA 0.881 63.153 62.300 -0.047 0.000 3.839 46 V CB -0.593 31.212 31.823 -0.030 0.000 0.868 46 V HN 1.394 nan 8.190 nan 0.000 0.659 47 R N -0.265 120.224 120.500 -0.018 0.000 2.471 47 R HA 0.866 5.206 4.340 0.000 0.000 0.113 47 R C 0.098 176.400 176.300 0.004 0.000 1.392 47 R CA 0.710 56.811 56.100 0.002 0.000 1.211 47 R CB 1.330 31.629 30.300 -0.002 0.000 1.102 47 R HN 0.455 nan 8.270 nan 0.000 0.430 48 c N -1.566 117.036 118.600 0.003 0.000 3.174 48 c HA 0.602 5.172 4.570 0.000 0.000 0.367 48 c C -1.804 172.284 174.090 -0.003 0.000 3.462 48 c CA -0.697 55.636 56.329 0.007 0.000 1.281 48 c CB 1.249 43.777 42.510 0.031 0.000 3.899 48 c HN 0.698 nan 8.230 nan 0.000 0.452 49 K N 1.423 121.824 120.400 0.000 0.000 3.062 49 K HA 0.275 4.595 4.320 0.000 0.000 0.214 49 K C -1.327 175.275 176.600 0.002 0.000 1.349 49 K CA 0.217 56.504 56.287 -0.000 0.000 0.805 49 K CB 0.492 32.994 32.500 0.003 0.000 1.242 49 K HN 0.738 nan 8.250 nan 0.000 0.527 50 D N -0.396 120.001 120.400 -0.004 0.000 4.235 50 D HA -0.098 4.542 4.640 0.000 0.000 0.108 50 D C -0.718 175.576 176.300 -0.010 0.000 0.447 50 D CA 0.709 54.706 54.000 -0.005 0.000 0.628 50 D CB -0.703 40.097 40.800 0.001 0.000 1.575 50 D HN 0.537 nan 8.370 nan 0.000 0.177 51 C N 0.259 119.552 119.300 -0.013 0.000 2.481 51 C HA 0.857 5.317 4.460 0.000 0.000 0.324 51 C C 1.518 176.467 174.990 -0.068 0.000 1.170 51 C CA 0.104 59.100 59.018 -0.036 0.000 1.361 51 C CB 1.045 28.808 27.740 0.038 0.000 1.977 51 C HN 0.323 nan 8.230 nan 0.000 0.459 52 G N 2.600 111.300 108.800 -0.167 0.000 3.374 52 G HA2 0.189 4.149 3.960 0.000 0.000 0.252 52 G HA3 0.189 4.149 3.960 0.000 0.000 0.252 52 G C 0.234 175.055 174.900 -0.132 0.000 1.326 52 G CA 0.083 45.098 45.100 -0.141 0.000 1.133 52 G HN 0.887 nan 8.290 nan 0.000 0.528 53 H N 0.255 119.325 119.070 0.000 0.000 2.668 53 H HA 0.255 4.811 4.556 -0.000 0.000 0.303 53 H C 0.888 176.216 175.328 0.001 0.000 1.074 53 H CA -0.512 55.537 56.048 0.002 0.000 1.406 53 H CB 1.212 30.977 29.762 0.004 0.000 1.442 53 H HN 0.126 nan 8.280 nan 0.000 0.482 54 R N 3.329 123.945 120.500 0.194 0.000 2.389 54 R HA 0.090 4.430 4.340 0.000 0.000 0.210 54 R C -0.180 176.147 176.300 0.045 0.000 1.157 54 R CA 0.328 56.478 56.100 0.083 0.000 1.169 54 R CB -0.136 30.204 30.300 0.067 0.000 1.004 54 R HN 0.387 nan 8.270 nan 0.000 0.482 55 I N 1.689 122.284 120.570 0.042 0.000 2.410 55 I HA 0.263 4.433 4.170 0.000 0.000 0.286 55 I C -0.667 175.474 176.117 0.040 0.000 1.009 55 I CA -0.603 60.710 61.300 0.021 0.000 1.111 55 I CB 1.617 39.608 38.000 -0.015 0.000 1.262 55 I HN 0.015 nan 8.210 nan 0.000 0.443 56 L N 6.456 127.713 121.223 0.056 0.000 2.381 56 L HA 0.569 4.909 4.340 0.000 0.000 0.268 56 L C -0.611 176.331 176.870 0.120 0.000 0.997 56 L CA -0.699 54.199 54.840 0.097 0.000 0.818 56 L CB 2.682 44.801 42.059 0.100 0.000 1.310 56 L HN 0.320 nan 8.230 nan 0.000 0.416 57 L N 3.090 124.381 121.223 0.113 0.000 2.277 57 L HA 0.341 4.681 4.340 0.000 0.000 0.284 57 L C 1.336 178.204 176.870 -0.004 0.000 1.028 57 L CA -0.634 54.246 54.840 0.067 0.000 0.835 57 L CB 1.109 43.186 42.059 0.030 0.000 1.215 57 L HN 0.678 nan 8.230 nan 0.000 0.425 58 K N 3.108 123.462 120.400 -0.076 0.000 2.351 58 K HA -0.237 4.083 4.320 0.000 0.000 0.204 58 K C 0.704 177.190 176.600 -0.191 0.000 1.041 58 K CA 1.073 57.218 56.287 -0.236 0.000 0.935 58 K CB -0.090 32.291 32.500 -0.197 0.000 0.734 58 K HN 0.881 nan 8.250 nan 0.000 0.486 59 A N 0.448 123.209 122.820 -0.098 0.000 2.435 59 A HA -0.187 4.133 4.320 0.000 0.000 0.686 59 A C -0.173 177.368 177.584 -0.072 0.000 0.138 59 A CA 0.366 52.354 52.037 -0.081 0.000 0.025 59 A CB -0.405 18.534 19.000 -0.102 0.000 3.974 59 A HN 0.392 nan 8.150 nan 0.000 0.548 60 R N 1.401 121.876 120.500 -0.041 0.000 2.457 60 R HA 0.572 4.912 4.340 0.000 0.000 0.284 60 R C 0.830 177.114 176.300 -0.026 0.000 1.024 60 R CA 0.318 56.402 56.100 -0.027 0.000 1.025 60 R CB 0.712 31.006 30.300 -0.009 0.000 1.063 60 R HN 1.013 nan 8.270 nan 0.000 0.493 61 T N 1.489 116.029 114.554 -0.022 0.000 2.855 61 T HA 0.068 4.418 4.350 0.000 0.000 0.314 61 T C 0.967 175.658 174.700 -0.015 0.000 1.077 61 T CA -0.358 61.729 62.100 -0.023 0.000 1.095 61 T CB 0.690 69.545 68.868 -0.022 0.000 0.987 61 T HN 0.469 nan 8.240 nan 0.000 0.546 62 K N -0.071 120.320 120.400 -0.015 0.000 2.365 62 K HA 0.035 4.355 4.320 0.000 0.000 0.197 62 K C 1.117 177.709 176.600 -0.014 0.000 1.042 62 K CA 0.141 56.421 56.287 -0.011 0.000 0.987 62 K CB 0.030 32.525 32.500 -0.009 0.000 0.779 62 K HN 0.572 nan 8.250 nan 0.000 0.484 63 R N 1.426 121.915 120.500 -0.019 0.000 2.698 63 R HA 0.031 4.371 4.340 0.000 0.000 0.266 63 R C -0.154 176.128 176.300 -0.029 0.000 1.026 63 R CA 0.031 56.117 56.100 -0.024 0.000 1.102 63 R CB 0.284 30.569 30.300 -0.026 0.000 0.978 63 R HN 0.015 nan 8.270 nan 0.000 0.436 64 L N 2.417 123.619 121.223 -0.034 0.000 2.352 64 L HA 0.512 4.852 4.340 0.000 0.000 0.269 64 L C -0.583 176.243 176.870 -0.073 0.000 1.034 64 L CA -1.036 53.781 54.840 -0.038 0.000 0.806 64 L CB 2.087 44.131 42.059 -0.026 0.000 1.244 64 L HN 0.637 nan 8.230 nan 0.000 0.447 65 V N 1.195 121.052 119.914 -0.095 0.000 2.709 65 V HA 0.543 4.663 4.120 0.000 0.000 0.308 65 V C -0.642 175.233 176.094 -0.365 0.000 1.062 65 V CA -0.823 61.346 62.300 -0.219 0.000 0.901 65 V CB 1.507 33.187 31.823 -0.238 0.000 1.003 65 V HN 0.895 nan 8.190 nan 0.000 0.425 66 Q N 2.682 122.193 119.800 -0.482 0.000 2.416 66 Q HA 0.825 5.165 4.340 0.000 0.000 0.279 66 Q C -2.129 173.529 176.000 -0.569 0.000 1.101 66 Q CA -0.669 54.908 55.803 -0.376 0.000 0.830 66 Q CB 2.731 31.366 28.738 -0.173 0.000 1.402 66 Q HN 0.708 nan 8.270 nan 0.000 0.445 67 F N 0.269 120.217 119.950 -0.003 0.000 2.631 67 F HA 0.242 4.769 4.527 0.000 0.000 0.308 67 F C -0.113 175.686 175.800 -0.003 0.000 1.097 67 F CA -0.762 57.236 58.000 -0.003 0.000 0.952 67 F CB 2.213 41.210 39.000 -0.003 0.000 1.307 67 F HN 0.658 nan 8.300 nan 0.000 0.450 68 E N 1.129 121.435 120.200 0.177 0.000 2.415 68 E HA 0.330 4.680 4.350 0.000 0.000 0.197 68 E C 0.928 177.577 176.600 0.082 0.000 1.007 68 E CA 0.630 57.088 56.400 0.096 0.000 0.890 68 E CB 0.019 29.756 29.700 0.062 0.000 0.891 68 E HN 0.697 nan 8.360 nan 0.000 0.496 69 A N 0.596 123.467 122.820 0.086 0.000 2.822 69 A HA -0.293 4.027 4.320 0.000 0.000 0.287 69 A C 0.257 177.857 177.584 0.027 0.000 1.479 69 A CA 1.334 53.394 52.037 0.039 0.000 0.779 69 A CB -1.956 17.067 19.000 0.038 0.000 1.022 69 A HN 0.200 nan 8.150 nan 0.000 0.532 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 56.112 56.100 0.020 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