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 3hkz_1_Z DATA FIRST_RESID 38 DATA SEQUENCE IQDIELLMRN TEIWDNLLNG KITLEEAKKL FEDNYKEYEK RDSRR 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 38 I HA 0.000 nan 4.170 nan 0.000 0.288 38 I C 0.000 176.098 176.117 -0.032 0.000 1.063 38 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 38 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 39 Q N 1.345 121.114 119.800 -0.051 0.000 2.498 39 Q HA -0.157 4.183 4.340 0.000 0.000 0.270 39 Q C -0.476 175.457 176.000 -0.111 0.000 0.936 39 Q CA 0.645 56.393 55.803 -0.092 0.000 1.078 39 Q CB -0.946 27.749 28.738 -0.072 0.000 1.322 39 Q HN 0.436 nan 8.270 nan 0.000 0.582 40 D N 0.630 120.981 120.400 -0.082 0.000 2.982 40 D HA 0.068 4.708 4.640 0.000 0.000 0.238 40 D C 1.310 177.529 176.300 -0.135 0.000 1.168 40 D CA 0.259 54.225 54.000 -0.056 0.000 0.947 40 D CB -0.213 40.597 40.800 0.017 0.000 1.147 40 D HN 0.498 nan 8.370 nan 0.000 0.450 41 I N -0.147 120.248 120.570 -0.292 0.000 2.090 41 I HA -0.270 3.900 4.170 0.000 0.000 0.236 41 I C 1.800 177.783 176.117 -0.223 0.000 1.064 41 I CA 1.260 62.259 61.300 -0.502 0.000 1.324 41 I CB -0.156 37.604 38.000 -0.399 0.000 1.044 41 I HN -0.099 nan 8.210 nan 0.000 0.399 42 E N 0.625 120.769 120.200 -0.093 0.000 2.340 42 E HA 0.027 4.377 4.350 0.000 0.000 0.194 42 E C 1.976 178.601 176.600 0.043 0.000 0.996 42 E CA 0.328 56.733 56.400 0.008 0.000 0.869 42 E CB -0.067 29.637 29.700 0.005 0.000 0.835 42 E HN 0.248 nan 8.360 nan 0.000 0.493 43 L N -0.197 121.035 121.223 0.015 0.000 2.056 43 L HA -0.122 4.218 4.340 0.000 0.000 0.207 43 L C 1.368 178.263 176.870 0.043 0.000 1.078 43 L CA 1.223 56.077 54.840 0.023 0.000 0.749 43 L CB -0.158 41.902 42.059 0.002 0.000 0.901 43 L HN 0.164 nan 8.230 nan 0.000 0.433 44 L N -1.775 119.491 121.223 0.070 0.000 2.640 44 L HA 0.159 4.499 4.340 0.000 0.000 0.230 44 L C 1.881 178.832 176.870 0.136 0.000 1.123 44 L CA 0.722 55.606 54.840 0.074 0.000 0.900 44 L CB -0.439 41.656 42.059 0.060 0.000 1.146 44 L HN 0.209 nan 8.230 nan 0.000 0.484 45 M N -1.211 118.522 119.600 0.222 0.000 2.099 45 M HA -0.162 4.318 4.480 0.000 0.000 0.262 45 M C 2.225 178.784 176.300 0.432 0.000 1.067 45 M CA 1.802 57.378 55.300 0.461 0.000 1.124 45 M CB -0.114 32.802 32.600 0.526 0.000 1.353 45 M HN 0.150 nan 8.290 nan 0.000 0.410 46 R N -0.226 120.404 120.500 0.217 0.000 2.080 46 R HA 0.020 4.360 4.340 0.000 0.000 0.222 46 R C 1.811 178.156 176.300 0.076 0.000 1.107 46 R CA 1.238 57.414 56.100 0.128 0.000 0.980 46 R CB -0.425 29.926 30.300 0.086 0.000 0.879 46 R HN 0.480 nan 8.270 nan 0.000 0.439 47 N N -0.254 118.452 118.700 0.010 0.000 2.021 47 N HA -0.227 4.513 4.740 0.000 0.000 0.198 47 N C 1.730 177.086 175.510 -0.255 0.000 1.041 47 N CA 2.075 55.041 53.050 -0.140 0.000 0.862 47 N CB -0.233 38.120 38.487 -0.223 0.000 1.048 47 N HN 0.082 nan 8.380 nan 0.000 0.427 48 T N -0.078 114.384 114.554 -0.153 0.000 3.023 48 T HA -0.052 4.298 4.350 0.000 0.000 0.266 48 T C 1.605 176.396 174.700 0.151 0.000 1.093 48 T CA 0.804 62.876 62.100 -0.046 0.000 1.129 48 T CB -0.062 68.800 68.868 -0.010 0.000 0.899 48 T HN 0.233 nan 8.240 nan 0.000 0.491 49 E N 0.164 120.444 120.200 0.134 0.000 2.028 49 E HA -0.072 4.278 4.350 0.000 0.000 0.190 49 E C 1.925 178.586 176.600 0.102 0.000 0.984 49 E CA 0.997 57.452 56.400 0.091 0.000 0.800 49 E CB 0.006 29.706 29.700 -0.001 0.000 0.758 49 E HN 0.427 nan 8.360 nan 0.000 0.448 50 I N -0.016 120.635 120.570 0.135 0.000 2.614 50 I HA -0.183 3.987 4.170 0.000 0.000 0.258 50 I C 1.575 177.850 176.117 0.263 0.000 1.189 50 I CA 0.674 62.069 61.300 0.159 0.000 1.462 50 I CB -1.273 36.819 38.000 0.153 0.000 1.092 50 I HN 0.326 nan 8.210 nan 0.000 0.442 51 W N 1.762 123.074 121.300 0.020 0.000 2.465 51 W HA -0.124 4.536 4.660 -0.000 0.000 0.268 51 W C 2.329 178.856 176.519 0.014 0.000 1.242 51 W CA 0.849 58.205 57.345 0.020 0.000 1.248 51 W CB -0.526 28.952 29.460 0.029 0.000 1.118 51 W HN 0.221 nan 8.180 nan 0.000 0.587 52 D N -0.478 120.047 120.400 0.208 0.000 2.234 52 D HA -0.143 4.497 4.640 0.000 0.000 0.205 52 D C 1.463 177.795 176.300 0.054 0.000 0.962 52 D CA 0.811 54.876 54.000 0.108 0.000 0.855 52 D CB -0.090 40.760 40.800 0.084 0.000 0.951 52 D HN 0.051 nan 8.370 nan 0.000 0.500 53 N N 0.557 119.289 118.700 0.053 0.000 2.289 53 N HA -0.081 4.659 4.740 0.000 0.000 0.184 53 N C 1.545 177.053 175.510 -0.003 0.000 1.016 53 N CA 0.233 53.295 53.050 0.021 0.000 0.872 53 N CB -0.135 38.367 38.487 0.026 0.000 0.973 53 N HN 0.351 nan 8.380 nan 0.000 0.433 54 L N 0.457 121.667 121.223 -0.021 0.000 2.693 54 L HA 0.126 4.466 4.340 0.000 0.000 0.242 54 L C 0.511 177.344 176.870 -0.062 0.000 1.157 54 L CA 0.313 55.110 54.840 -0.073 0.000 0.929 54 L CB -0.238 41.720 42.059 -0.168 0.000 1.103 54 L HN 0.086 nan 8.230 nan 0.000 0.430 55 L N -1.871 119.336 121.223 -0.025 0.000 2.834 55 L HA 0.346 4.686 4.340 0.000 0.000 0.236 55 L C -0.661 176.206 176.870 -0.006 0.000 1.457 55 L CA -0.697 54.133 54.840 -0.016 0.000 1.512 55 L CB 0.973 43.030 42.059 -0.005 0.000 1.761 55 L HN 0.040 nan 8.230 nan 0.000 0.515 56 N N -1.437 117.263 118.700 0.001 0.000 3.294 56 N HA 0.672 5.412 4.740 0.000 0.000 0.355 56 N C -0.645 174.868 175.510 0.005 0.000 1.497 56 N CA -0.227 52.823 53.050 0.000 0.000 0.707 56 N CB 0.739 39.225 38.487 -0.002 0.000 1.732 56 N HN 0.513 nan 8.380 nan 0.000 0.640 57 G N -0.965 107.836 108.800 0.003 0.000 4.632 57 G HA2 0.322 4.282 3.960 0.000 0.000 0.244 57 G HA3 0.322 4.282 3.960 0.000 0.000 0.244 57 G C -1.062 173.840 174.900 0.003 0.000 1.070 57 G CA -0.460 44.643 45.100 0.004 0.000 0.791 57 G HN 0.205 nan 8.290 nan 0.000 0.544 58 K N 1.240 121.643 120.400 0.005 0.000 2.803 58 K HA 0.412 4.732 4.320 0.000 0.000 0.229 58 K C 0.002 176.606 176.600 0.007 0.000 1.084 58 K CA -0.652 55.638 56.287 0.005 0.000 1.063 58 K CB 1.448 33.950 32.500 0.003 0.000 1.254 58 K HN 0.219 nan 8.250 nan 0.000 0.551 59 I N -0.167 120.408 120.570 0.009 0.000 2.878 59 I HA -0.344 3.826 4.170 0.000 0.000 0.253 59 I C 1.579 177.705 176.117 0.016 0.000 0.434 59 I CA 2.217 63.524 61.300 0.011 0.000 0.813 59 I CB -0.939 37.067 38.000 0.009 0.000 4.068 59 I HN 0.597 nan 8.210 nan 0.000 1.112 60 T N -0.285 114.280 114.554 0.018 0.000 3.081 60 T HA 0.171 4.521 4.350 0.000 0.000 0.255 60 T C 1.614 176.332 174.700 0.029 0.000 1.113 60 T CA 0.798 62.913 62.100 0.026 0.000 1.082 60 T CB -0.167 68.718 68.868 0.030 0.000 0.939 60 T HN 0.377 nan 8.240 nan 0.000 0.506 61 L N 0.471 121.707 121.223 0.022 0.000 2.549 61 L HA 0.102 4.442 4.340 0.000 0.000 0.229 61 L C 2.021 178.904 176.870 0.023 0.000 1.158 61 L CA 1.145 55.997 54.840 0.020 0.000 0.842 61 L CB -0.245 41.821 42.059 0.011 0.000 0.952 61 L HN 0.438 nan 8.230 nan 0.000 0.452 62 E N -0.842 119.372 120.200 0.023 0.000 2.452 62 E HA -0.050 4.300 4.350 0.000 0.000 0.197 62 E C 1.406 178.025 176.600 0.031 0.000 1.022 62 E CA 0.251 56.666 56.400 0.024 0.000 0.890 62 E CB 0.443 30.153 29.700 0.018 0.000 0.918 62 E HN 0.461 nan 8.360 nan 0.000 0.496 63 E N -0.169 120.053 120.200 0.037 0.000 2.357 63 E HA 0.193 4.543 4.350 0.000 0.000 0.202 63 E C 1.675 178.311 176.600 0.059 0.000 0.855 63 E CA 0.507 56.932 56.400 0.042 0.000 1.048 63 E CB 0.247 29.969 29.700 0.037 0.000 1.037 63 E HN 0.135 nan 8.360 nan 0.000 0.499 64 A N 1.265 124.126 122.820 0.068 0.000 2.178 64 A HA 0.012 4.332 4.320 0.000 0.000 0.211 64 A C 1.811 179.463 177.584 0.113 0.000 1.157 64 A CA 0.529 52.622 52.037 0.093 0.000 0.780 64 A CB -0.023 19.035 19.000 0.097 0.000 0.828 64 A HN -0.053 nan 8.150 nan 0.000 0.476 65 K N 0.420 120.872 120.400 0.087 0.000 2.025 65 K HA -0.175 4.145 4.320 0.000 0.000 0.207 65 K C 2.170 178.848 176.600 0.130 0.000 1.049 65 K CA 1.681 58.029 56.287 0.101 0.000 0.933 65 K CB -0.178 32.357 32.500 0.057 0.000 0.714 65 K HN 0.585 nan 8.250 nan 0.000 0.438 66 K N 1.025 121.475 120.400 0.083 0.000 2.063 66 K HA -0.187 4.133 4.320 0.000 0.000 0.208 66 K C 2.095 178.733 176.600 0.064 0.000 1.048 66 K CA 1.252 57.576 56.287 0.062 0.000 0.928 66 K CB -0.173 32.350 32.500 0.039 0.000 0.713 66 K HN -0.047 nan 8.250 nan 0.000 0.442 67 L N 0.496 121.768 121.223 0.081 0.000 2.093 67 L HA -0.048 4.292 4.340 0.000 0.000 0.208 67 L C 2.173 179.100 176.870 0.095 0.000 1.085 67 L CA 1.407 56.289 54.840 0.070 0.000 0.755 67 L CB -0.497 41.608 42.059 0.077 0.000 0.904 67 L HN 0.284 nan 8.230 nan 0.000 0.435 68 F N 0.178 120.143 119.950 0.025 0.000 2.206 68 F HA -0.168 4.359 4.527 0.000 0.000 0.298 68 F C 2.257 178.089 175.800 0.054 0.000 1.090 68 F CA 1.265 59.292 58.000 0.044 0.000 1.323 68 F CB 0.010 39.038 39.000 0.048 0.000 1.028 68 F HN 0.056 nan 8.300 nan 0.000 0.492 69 E N 0.263 120.505 120.200 0.071 0.000 2.333 69 E HA -0.170 4.180 4.350 0.000 0.000 0.198 69 E C 1.752 178.305 176.600 -0.079 0.000 1.007 69 E CA 1.080 57.460 56.400 -0.032 0.000 0.845 69 E CB -0.307 29.412 29.700 0.032 0.000 0.766 69 E HN 0.415 nan 8.360 nan 0.000 0.507 70 D N -0.382 119.972 120.400 -0.077 0.000 2.149 70 D HA -0.025 4.615 4.640 0.000 0.000 0.206 70 D C 1.113 177.310 176.300 -0.171 0.000 0.967 70 D CA 0.500 54.444 54.000 -0.094 0.000 0.848 70 D CB -0.060 40.703 40.800 -0.062 0.000 0.998 70 D HN 0.073 nan 8.370 nan 0.000 0.474 71 N N -0.114 118.455 118.700 -0.218 0.000 2.588 71 N HA -0.164 4.576 4.740 0.000 0.000 0.190 71 N C 1.081 176.277 175.510 -0.525 0.000 1.094 71 N CA 0.425 53.286 53.050 -0.316 0.000 0.921 71 N CB -0.252 38.093 38.487 -0.237 0.000 0.959 71 N HN 0.351 nan 8.380 nan 0.000 0.448 72 Y N 0.614 120.592 120.300 -0.537 0.000 2.497 72 Y HA 0.162 4.712 4.550 -0.000 0.000 0.265 72 Y C 0.958 176.638 175.900 -0.366 0.000 1.111 72 Y CA 0.413 58.234 58.100 -0.464 0.000 1.288 72 Y CB 0.574 38.813 38.460 -0.369 0.000 1.082 72 Y HN -0.105 nan 8.280 nan 0.000 0.536 73 K N 0.350 120.635 120.400 -0.192 0.000 2.469 73 K HA 0.096 4.416 4.320 0.000 0.000 0.201 73 K C 0.430 176.901 176.600 -0.216 0.000 1.028 73 K CA 0.366 56.572 56.287 -0.135 0.000 1.170 73 K CB 0.422 32.875 32.500 -0.079 0.000 0.874 73 K HN 0.531 nan 8.250 nan 0.000 0.507 74 E N -0.250 119.693 120.200 -0.428 0.000 2.256 74 E HA 0.009 4.359 4.350 0.000 0.000 0.198 74 E C 1.022 177.452 176.600 -0.282 0.000 0.908 74 E CA 0.263 56.431 56.400 -0.386 0.000 0.915 74 E CB -0.017 29.390 29.700 -0.487 0.000 0.890 74 E HN 0.211 nan 8.360 nan 0.000 0.484 75 Y N 2.323 122.548 120.300 -0.125 0.000 2.465 75 Y HA -0.175 4.375 4.550 0.000 0.000 0.289 75 Y C 2.092 177.943 175.900 -0.081 0.000 1.150 75 Y CA 0.786 58.816 58.100 -0.115 0.000 1.293 75 Y CB -0.385 37.980 38.460 -0.158 0.000 0.977 75 Y HN 0.038 nan 8.280 nan 0.000 0.556 76 E N 0.729 120.950 120.200 0.035 0.000 2.028 76 E HA -0.092 4.258 4.350 0.000 0.000 0.190 76 E C 0.505 177.109 176.600 0.007 0.000 0.984 76 E CA 0.944 57.357 56.400 0.022 0.000 0.800 76 E CB -0.022 29.681 29.700 0.004 0.000 0.758 76 E HN 0.175 nan 8.360 nan 0.000 0.448 77 K N 0.133 120.527 120.400 -0.010 0.000 8.681 77 K HA -0.032 4.288 4.320 0.000 0.000 1.082 77 K C -1.415 175.174 176.600 -0.018 0.000 1.283 77 K CA 0.091 56.370 56.287 -0.013 0.000 0.887 77 K CB -0.242 32.255 32.500 -0.005 0.000 2.061 77 K HN 0.095 nan 8.250 nan 0.000 0.389 78 R N 1.616 122.103 120.500 -0.021 0.000 2.875 78 R HA 0.593 4.933 4.340 0.000 0.000 0.251 78 R C -0.152 176.139 176.300 -0.015 0.000 1.123 78 R CA -0.771 55.317 56.100 -0.020 0.000 1.064 78 R CB 0.904 31.189 30.300 -0.025 0.000 1.205 78 R HN 0.608 nan 8.270 nan 0.000 0.503 79 D N -1.225 119.168 120.400 -0.013 0.000 2.846 79 D HA 0.288 4.928 4.640 0.000 0.000 0.273 79 D C -0.708 175.586 176.300 -0.010 0.000 1.145 79 D CA -0.458 53.536 54.000 -0.010 0.000 1.091 79 D CB 1.446 42.241 40.800 -0.008 0.000 1.364 79 D HN 0.250 nan 8.370 nan 0.000 0.613 80 S N -1.052 114.643 115.700 -0.008 0.000 2.767 80 S HA 0.397 4.867 4.470 0.000 0.000 0.300 80 S C -0.340 174.256 174.600 -0.007 0.000 1.123 80 S CA -0.597 57.599 58.200 -0.008 0.000 0.992 80 S CB 1.101 64.297 63.200 -0.007 0.000 1.138 80 S HN 0.339 nan 8.310 nan 0.000 0.550 81 R N 1.422 121.919 120.500 -0.006 0.000 2.513 81 R HA 0.259 4.599 4.340 0.000 0.000 0.333 81 R C 0.027 176.324 176.300 -0.005 0.000 0.925 81 R CA 0.695 56.792 56.100 -0.005 0.000 1.072 81 R CB -0.447 29.850 30.300 -0.005 0.000 0.914 81 R HN 0.625 nan 8.270 nan 0.000 0.408 82 R N 0.000 120.497 120.500 -0.005 0.000 2.786 82 R HA 0.000 4.340 4.340 0.000 0.000 0.208 82 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 82 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 82 R HN 0.000 nan 8.270 nan 0.000 0.535