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 2r33_1_A DATA FIRST_RESID 17 DATA SEQUENCE PccDScVCTK SIPPQCHcTN IRLNScHSGc KScLcTFSXX GScRcLDIAN DATA SEQUENCE FcYKPcK 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 17 P HA 0.000 nan 4.420 nan 0.000 0.216 17 P C 0.000 177.020 177.300 -0.467 0.000 1.155 17 P CA 0.000 62.759 63.100 -0.568 0.000 0.800 17 P CB 0.000 30.895 31.700 -1.343 0.000 0.726 18 c N -1.128 117.187 118.600 -0.475 0.000 3.312 18 c HA 0.909 5.479 4.570 0.000 0.000 0.332 18 c C -1.174 172.771 174.090 -0.242 0.000 1.340 18 c CA -1.003 55.205 56.329 -0.201 0.000 1.265 18 c CB 1.413 43.860 42.510 -0.105 0.000 1.563 18 c HN 1.122 nan 8.230 nan 0.000 0.471 19 c N 1.748 120.302 118.600 -0.077 0.000 2.811 19 c HA 0.639 5.209 4.570 0.000 0.000 0.352 19 c C 0.425 174.500 174.090 -0.025 0.000 1.098 19 c CA -0.105 56.184 56.329 -0.067 0.000 1.295 19 c CB 1.172 43.653 42.510 -0.048 0.000 1.758 19 c HN 1.015 nan 8.230 nan 0.000 0.488 20 D N 1.470 121.859 120.400 -0.018 0.000 2.271 20 D HA 0.123 4.763 4.640 0.000 0.000 0.206 20 D C 0.372 176.662 176.300 -0.017 0.000 0.967 20 D CA 0.994 54.987 54.000 -0.011 0.000 0.867 20 D CB 0.461 41.258 40.800 -0.005 0.000 0.960 20 D HN 0.580 nan 8.370 nan 0.000 0.509 21 S N 0.145 115.831 115.700 -0.023 0.000 2.718 21 S HA 0.325 4.795 4.470 0.000 0.000 0.294 21 S C -0.752 173.802 174.600 -0.077 0.000 1.157 21 S CA -0.759 57.417 58.200 -0.040 0.000 1.121 21 S CB 1.725 64.908 63.200 -0.029 0.000 1.015 21 S HN 0.141 nan 8.310 nan 0.000 0.479 22 c N 4.600 123.144 118.600 -0.095 0.000 2.281 22 c HA 0.695 5.265 4.570 0.000 0.000 0.323 22 c C -0.201 173.777 174.090 -0.188 0.000 1.270 22 c CA -0.210 56.030 56.329 -0.149 0.000 1.559 22 c CB -0.698 41.748 42.510 -0.107 0.000 2.239 22 c HN 0.671 nan 8.230 nan 0.000 0.488 23 V N 6.832 126.545 119.914 -0.336 0.000 2.328 23 V HA 0.373 4.493 4.120 0.000 0.000 0.278 23 V C 0.128 176.086 176.094 -0.227 0.000 1.021 23 V CA -0.313 61.818 62.300 -0.281 0.000 0.838 23 V CB 0.518 32.154 31.823 -0.311 0.000 0.999 23 V HN 1.035 nan 8.190 nan 0.000 0.447 24 C N 3.052 122.290 119.300 -0.103 0.000 2.411 24 C HA 0.748 5.208 4.460 0.000 0.000 0.330 24 C C 0.888 175.873 174.990 -0.009 0.000 1.224 24 C CA -0.901 58.090 59.018 -0.045 0.000 1.770 24 C CB 0.963 28.678 27.740 -0.042 0.000 2.297 24 C HN 0.881 nan 8.230 nan 0.000 0.507 25 T N -0.296 114.267 114.554 0.016 0.000 2.897 25 T HA 0.255 4.605 4.350 0.000 0.000 0.294 25 T C 0.774 175.480 174.700 0.010 0.000 1.004 25 T CA -0.497 61.614 62.100 0.019 0.000 1.106 25 T CB 0.770 69.655 68.868 0.028 0.000 0.949 25 T HN 0.770 nan 8.240 nan 0.000 0.520 26 K N 1.492 121.897 120.400 0.009 0.000 2.743 26 K HA 0.098 4.418 4.320 0.000 0.000 0.219 26 K C 0.028 176.633 176.600 0.007 0.000 1.003 26 K CA -0.216 56.074 56.287 0.006 0.000 1.156 26 K CB -1.289 31.214 32.500 0.005 0.000 0.932 26 K HN 0.567 nan 8.250 nan 0.000 0.490 27 S N 0.338 116.044 115.700 0.009 0.000 2.768 27 S HA 0.663 5.133 4.470 0.000 0.000 0.300 27 S C 0.137 174.743 174.600 0.009 0.000 1.122 27 S CA -0.986 57.219 58.200 0.009 0.000 0.995 27 S CB 0.999 64.206 63.200 0.010 0.000 1.195 27 S HN 0.218 nan 8.310 nan 0.000 0.547 28 I N 2.334 122.909 120.570 0.009 0.000 2.448 28 I HA 0.349 4.519 4.170 0.000 0.000 0.281 28 I C -2.228 173.895 176.117 0.010 0.000 1.027 28 I CA -1.543 59.763 61.300 0.010 0.000 1.111 28 I CB 1.644 39.649 38.000 0.008 0.000 1.236 28 I HN 0.511 nan 8.210 nan 0.000 0.452 29 P HA 0.494 nan 4.420 nan 0.000 0.282 29 P C -2.815 174.495 177.300 0.017 0.000 1.259 29 P CA -1.790 61.320 63.100 0.017 0.000 0.826 29 P CB 0.280 31.992 31.700 0.021 0.000 1.064 30 P HA 0.086 nan 4.420 nan 0.000 0.269 30 P C -0.561 176.747 177.300 0.013 0.000 1.209 30 P CA 0.304 63.414 63.100 0.016 0.000 0.776 30 P CB 0.401 32.113 31.700 0.020 0.000 0.876 31 Q N 1.548 121.355 119.800 0.012 0.000 2.363 31 Q HA 0.352 4.692 4.340 0.000 0.000 0.265 31 Q C -0.903 175.113 176.000 0.027 0.000 1.032 31 Q CA -0.184 55.628 55.803 0.015 0.000 0.746 31 Q CB 1.480 30.232 28.738 0.024 0.000 1.237 31 Q HN 0.456 nan 8.270 nan 0.000 0.475 32 C N 3.141 122.432 119.300 -0.016 0.000 2.454 32 C HA 0.776 5.236 4.460 0.000 0.000 0.336 32 C C -0.092 174.908 174.990 0.016 0.000 1.189 32 C CA -0.496 58.492 59.018 -0.050 0.000 1.877 32 C CB 1.131 28.774 27.740 -0.162 0.000 2.348 32 C HN 0.899 nan 8.230 nan 0.000 0.508 33 H N -0.736 118.283 119.070 -0.085 0.000 3.064 33 H HA 0.406 4.962 4.556 0.000 0.000 0.352 33 H C -1.621 173.693 175.328 -0.024 0.000 1.260 33 H CA -0.580 55.435 56.048 -0.055 0.000 1.160 33 H CB 0.700 30.443 29.762 -0.031 0.000 1.879 33 H HN 0.703 nan 8.280 nan 0.000 0.544 34 c N 3.260 121.892 118.600 0.053 0.000 2.369 34 c HA 0.330 4.900 4.570 0.000 0.000 0.358 34 c C 1.881 176.026 174.090 0.092 0.000 1.274 34 c CA 0.591 56.939 56.329 0.032 0.000 1.935 34 c CB -0.252 42.338 42.510 0.134 0.000 2.431 34 c HN 0.900 nan 8.230 nan 0.000 0.545 35 T N 1.487 116.057 114.554 0.026 0.000 3.086 35 T HA 0.113 4.463 4.350 0.000 0.000 0.250 35 T C 0.495 175.231 174.700 0.060 0.000 1.074 35 T CA -0.086 62.057 62.100 0.072 0.000 0.988 35 T CB -0.613 68.280 68.868 0.043 0.000 0.988 35 T HN 0.817 nan 8.240 nan 0.000 0.530 36 N N 1.788 120.523 118.700 0.058 0.000 2.294 36 N HA 0.071 4.811 4.740 0.000 0.000 0.248 36 N C -0.720 174.826 175.510 0.060 0.000 1.242 36 N CA 0.024 53.108 53.050 0.057 0.000 0.848 36 N CB 0.319 38.849 38.487 0.072 0.000 1.084 36 N HN 0.224 nan 8.380 nan 0.000 0.457 37 I N 2.453 123.049 120.570 0.043 0.000 2.389 37 I HA 0.331 4.501 4.170 0.000 0.000 0.288 37 I C 0.314 176.449 176.117 0.030 0.000 0.999 37 I CA -0.257 61.063 61.300 0.034 0.000 1.129 37 I CB 1.330 39.345 38.000 0.025 0.000 1.288 37 I HN 0.447 nan 8.210 nan 0.000 0.444 38 R N 4.876 125.392 120.500 0.027 0.000 2.832 38 R HA 0.507 4.847 4.340 0.000 0.000 0.271 38 R C 0.652 176.959 176.300 0.011 0.000 0.996 38 R CA -1.015 55.097 56.100 0.021 0.000 0.977 38 R CB 2.252 32.567 30.300 0.025 0.000 1.168 38 R HN 0.343 nan 8.270 nan 0.000 0.482 39 L N 0.970 122.198 121.223 0.009 0.000 2.027 39 L HA -0.094 4.246 4.340 0.000 0.000 0.206 39 L C 0.887 177.758 176.870 0.002 0.000 1.074 39 L CA 1.837 56.680 54.840 0.005 0.000 0.745 39 L CB -0.504 41.557 42.059 0.004 0.000 0.898 39 L HN 0.699 nan 8.230 nan 0.000 0.433 40 N N -1.821 116.879 118.700 -0.000 0.000 2.167 40 N HA 0.109 4.849 4.740 0.000 0.000 0.234 40 N C -0.326 175.178 175.510 -0.009 0.000 1.312 40 N CA 0.149 53.197 53.050 -0.004 0.000 0.861 40 N CB 1.843 40.327 38.487 -0.004 0.000 1.217 40 N HN 0.035 nan 8.380 nan 0.000 0.504 41 S N -0.777 114.917 115.700 -0.010 0.000 2.661 41 S HA 0.491 4.962 4.470 0.000 0.000 0.268 41 S C -1.168 173.414 174.600 -0.031 0.000 1.162 41 S CA -0.355 57.832 58.200 -0.022 0.000 0.817 41 S CB 1.285 64.474 63.200 -0.018 0.000 1.141 41 S HN 0.093 nan 8.310 nan 0.000 0.477 42 c N 2.242 120.802 118.600 -0.068 0.000 2.531 42 c HA 0.656 5.226 4.570 0.000 0.000 0.369 42 c C 0.423 174.432 174.090 -0.135 0.000 1.258 42 c CA -0.759 55.488 56.329 -0.137 0.000 1.876 42 c CB 0.546 42.919 42.510 -0.229 0.000 2.256 42 c HN 1.021 nan 8.230 nan 0.000 0.510 43 H N -0.013 119.045 119.070 -0.020 0.000 2.654 43 H HA 0.090 4.646 4.556 -0.000 0.000 0.376 43 H C 1.085 176.381 175.328 -0.054 0.000 1.503 43 H CA 0.376 56.395 56.048 -0.047 0.000 1.464 43 H CB -0.074 29.642 29.762 -0.077 0.000 1.565 43 H HN 0.541 nan 8.280 nan 0.000 0.614 44 S N -0.510 115.236 115.700 0.077 0.000 2.406 44 S HA -0.029 4.441 4.470 0.000 0.000 0.228 44 S C 2.004 176.609 174.600 0.009 0.000 1.020 44 S CA 0.830 59.035 58.200 0.008 0.000 0.965 44 S CB -0.830 62.367 63.200 -0.005 0.000 0.798 44 S HN 0.825 nan 8.310 nan 0.000 0.488 45 G N -0.319 108.526 108.800 0.074 0.000 3.088 45 G HA2 0.071 4.031 3.960 0.000 0.000 0.212 45 G HA3 0.071 4.031 3.960 0.000 0.000 0.212 45 G C 0.265 175.224 174.900 0.098 0.000 1.173 45 G CA -0.145 45.010 45.100 0.091 0.000 0.779 45 G HN 0.520 nan 8.290 nan 0.000 0.540 46 c N 1.187 119.746 118.600 -0.067 0.000 2.555 46 c HA 0.456 5.026 4.570 0.000 0.000 0.385 46 c C 1.972 176.027 174.090 -0.059 0.000 1.296 46 c CA -0.650 55.595 56.329 -0.140 0.000 1.757 46 c CB 0.511 42.772 42.510 -0.416 0.000 2.445 46 c HN 0.577 nan 8.230 nan 0.000 0.571 47 K N 3.225 123.619 120.400 -0.009 0.000 2.044 47 K HA 0.054 4.374 4.320 0.000 0.000 0.204 47 K C 0.746 177.335 176.600 -0.018 0.000 1.049 47 K CA 1.280 57.567 56.287 -0.000 0.000 0.945 47 K CB 0.010 32.524 32.500 0.023 0.000 0.724 47 K HN 0.578 nan 8.250 nan 0.000 0.440 48 S N -0.024 115.662 115.700 -0.024 0.000 2.667 48 S HA 0.354 4.824 4.470 0.000 0.000 0.304 48 S C -1.656 172.920 174.600 -0.039 0.000 1.135 48 S CA -0.901 57.284 58.200 -0.026 0.000 1.125 48 S CB 0.617 63.809 63.200 -0.014 0.000 0.996 48 S HN 0.374 nan 8.310 nan 0.000 0.474 49 c N 6.174 124.748 118.600 -0.044 0.000 2.303 49 c HA 0.682 5.252 4.570 0.000 0.000 0.326 49 c C -0.178 173.895 174.090 -0.029 0.000 1.285 49 c CA -0.714 55.587 56.329 -0.046 0.000 1.675 49 c CB -0.555 41.919 42.510 -0.060 0.000 2.289 49 c HN 0.880 nan 8.230 nan 0.000 0.512 50 L N 6.645 127.855 121.223 -0.022 0.000 2.305 50 L HA 0.618 4.958 4.340 0.000 0.000 0.284 50 L C -0.698 176.165 176.870 -0.012 0.000 1.013 50 L CA 0.015 54.846 54.840 -0.015 0.000 0.819 50 L CB 0.533 42.585 42.059 -0.013 0.000 1.227 50 L HN 0.741 nan 8.230 nan 0.000 0.417 51 c N 2.603 121.197 118.600 -0.011 0.000 2.382 51 c HA 0.726 5.296 4.570 0.000 0.000 0.327 51 c C 0.096 174.183 174.090 -0.005 0.000 1.250 51 c CA -0.384 55.941 56.329 -0.008 0.000 1.707 51 c CB 1.477 43.982 42.510 -0.009 0.000 2.272 51 c HN 0.804 nan 8.230 nan 0.000 0.506 52 T N 1.437 115.989 114.554 -0.003 0.000 2.824 52 T HA 0.546 4.896 4.350 0.000 0.000 0.282 52 T C -0.089 174.611 174.700 -0.001 0.000 0.993 52 T CA -0.180 61.918 62.100 -0.002 0.000 0.967 52 T CB 0.923 69.790 68.868 -0.001 0.000 0.960 52 T HN 0.594 nan 8.240 nan 0.000 0.441 53 F N 1.242 121.191 119.950 -0.002 0.000 2.605 53 F HA 0.713 5.240 4.527 0.000 0.000 0.352 53 F C 0.809 176.608 175.800 -0.000 0.000 1.236 53 F CA -1.260 56.740 58.000 -0.001 0.000 1.267 53 F CB -1.532 37.467 39.000 -0.002 0.000 1.632 53 F HN 0.988 nan 8.300 nan 0.000 0.639 58 S N 0.062 115.764 115.700 0.004 0.000 2.536 58 S HA 0.460 4.930 4.470 0.000 0.000 0.246 58 S C -0.495 174.108 174.600 0.005 0.000 1.077 58 S CA -0.547 57.657 58.200 0.007 0.000 1.091 58 S CB 0.647 63.851 63.200 0.008 0.000 1.148 58 S HN 0.891 nan 8.310 nan 0.000 0.447 59 c N 3.664 122.267 118.600 0.006 0.000 2.382 59 c HA 0.873 5.443 4.570 0.000 0.000 0.327 59 c C 0.208 174.303 174.090 0.008 0.000 1.250 59 c CA -0.822 55.507 56.329 0.001 0.000 1.707 59 c CB 0.907 43.412 42.510 -0.008 0.000 2.272 59 c HN 0.848 nan 8.230 nan 0.000 0.506 60 R N 1.889 122.392 120.500 0.004 0.000 2.668 60 R HA 0.460 4.800 4.340 0.000 0.000 0.272 60 R C -1.543 174.760 176.300 0.004 0.000 1.019 60 R CA -0.223 55.889 56.100 0.020 0.000 0.894 60 R CB 1.299 31.621 30.300 0.036 0.000 1.228 60 R HN 0.827 nan 8.270 nan 0.000 0.460 61 c N 5.039 123.650 118.600 0.018 0.000 2.394 61 c HA 0.310 4.880 4.570 0.000 0.000 0.362 61 c C 1.352 175.465 174.090 0.039 0.000 1.268 61 c CA -0.627 55.697 56.329 -0.008 0.000 1.828 61 c CB -0.480 41.996 42.510 -0.056 0.000 2.442 61 c HN 0.762 nan 8.230 nan 0.000 0.549 62 L N 4.000 125.228 121.223 0.009 0.000 2.509 62 L HA 0.199 4.539 4.340 0.000 0.000 0.222 62 L C 1.001 177.875 176.870 0.006 0.000 1.123 62 L CA 1.000 55.840 54.840 -0.001 0.000 0.856 62 L CB -1.125 40.921 42.059 -0.021 0.000 0.985 62 L HN 0.667 nan 8.230 nan 0.000 0.456 63 D N 0.392 120.806 120.400 0.024 0.000 2.571 63 D HA 0.033 4.673 4.640 0.000 0.000 0.231 63 D C 0.209 176.524 176.300 0.026 0.000 1.133 63 D CA 0.904 54.921 54.000 0.027 0.000 0.862 63 D CB 0.765 41.597 40.800 0.053 0.000 1.179 63 D HN 0.020 nan 8.370 nan 0.000 0.474 64 I N 1.381 121.950 120.570 -0.001 0.000 2.378 64 I HA 0.546 4.716 4.170 0.000 0.000 0.291 64 I C 0.289 176.373 176.117 -0.054 0.000 0.992 64 I CA -0.412 60.881 61.300 -0.011 0.000 1.154 64 I CB 1.645 39.637 38.000 -0.013 0.000 1.315 64 I HN 0.386 nan 8.210 nan 0.000 0.448 65 A N 4.602 127.341 122.820 -0.134 0.000 2.483 65 A HA 0.539 4.859 4.320 0.000 0.000 0.286 65 A C -0.041 177.442 177.584 -0.169 0.000 1.207 65 A CA -0.705 51.206 52.037 -0.209 0.000 0.764 65 A CB 1.073 19.751 19.000 -0.536 0.000 1.341 65 A HN 0.746 nan 8.150 nan 0.000 0.428 66 N N -1.032 117.640 118.700 -0.047 0.000 2.336 66 N HA 0.254 4.994 4.740 0.000 0.000 0.189 66 N C -0.676 174.896 175.510 0.103 0.000 1.113 66 N CA 0.432 53.520 53.050 0.062 0.000 0.858 66 N CB 0.135 38.708 38.487 0.143 0.000 0.970 66 N HN 0.574 nan 8.380 nan 0.000 0.471 67 F N -1.885 118.010 119.950 -0.091 0.000 2.754 67 F HA 0.628 5.155 4.527 -0.000 0.000 0.320 67 F C -1.292 174.404 175.800 -0.172 0.000 1.156 67 F CA -1.429 56.498 58.000 -0.122 0.000 0.950 67 F CB 0.838 39.751 39.000 -0.144 0.000 1.388 67 F HN -0.326 nan 8.300 nan 0.000 0.485 68 c N 1.199 119.763 118.600 -0.059 0.000 2.456 68 c HA 0.615 5.185 4.570 0.000 0.000 0.325 68 c C -0.567 173.511 174.090 -0.021 0.000 1.217 68 c CA -0.636 55.605 56.329 -0.146 0.000 1.687 68 c CB 0.647 43.125 42.510 -0.054 0.000 2.270 68 c HN 0.667 nan 8.230 nan 0.000 0.499 69 Y N 1.842 122.169 120.300 0.045 0.000 2.330 69 Y HA 0.283 4.833 4.550 0.001 0.000 0.341 69 Y C 1.186 177.093 175.900 0.011 0.000 1.278 69 Y CA -0.024 58.113 58.100 0.062 0.000 1.453 69 Y CB 0.669 39.104 38.460 -0.042 0.000 1.342 69 Y HN 0.570 nan 8.280 nan 0.000 0.590 70 K N 2.406 122.928 120.400 0.204 0.000 2.258 70 K HA 0.287 4.607 4.320 0.000 0.000 0.264 70 K C -2.769 173.864 176.600 0.055 0.000 1.007 70 K CA -1.731 54.612 56.287 0.094 0.000 0.941 70 K CB -0.127 32.417 32.500 0.073 0.000 0.966 70 K HN 0.236 nan 8.250 nan 0.000 0.480 71 P HA -0.057 nan 4.420 nan 0.000 0.267 71 P C 0.140 177.439 177.300 -0.002 0.000 1.200 71 P CA -0.340 62.764 63.100 0.007 0.000 0.772 71 P CB 0.509 32.211 31.700 0.004 0.000 0.855 72 c N 1.641 120.233 118.600 -0.013 0.000 2.467 72 c HA -0.046 4.524 4.570 0.000 0.000 0.279 72 c C 1.553 175.638 174.090 -0.008 0.000 1.347 72 c CA 0.788 57.106 56.329 -0.017 0.000 1.748 72 c CB -1.195 41.304 42.510 -0.019 0.000 1.977 72 c HN 0.626 nan 8.230 nan 0.000 0.501 73 K N 0.000 120.398 120.400 -0.004 0.000 2.780 73 K HA 0.000 4.320 4.320 0.000 0.000 0.191 73 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 73 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543