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 2fkw_1_O DATA FIRST_RESID 2 DATA SEQUENCE NQGKIWTVVN PAIGIPALLG SVTVIAILVH LAILSHTTWF PAYWQGGVKK DATA SEQUENCE AA 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.497 175.510 -0.021 0.000 1.280 2 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 2 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 3 Q N 0.786 120.566 119.800 -0.032 0.000 2.212 3 Q HA 0.367 4.707 4.340 0.000 0.000 0.213 3 Q C 1.302 177.243 176.000 -0.098 0.000 0.874 3 Q CA 0.411 56.169 55.803 -0.076 0.000 0.965 3 Q CB 0.215 28.894 28.738 -0.099 0.000 1.074 3 Q HN 0.504 nan 8.270 nan 0.000 0.473 4 G N 0.860 109.639 108.800 -0.035 0.000 2.679 4 G HA2 -0.155 3.805 3.960 0.000 0.000 0.212 4 G HA3 -0.155 3.805 3.960 0.000 0.000 0.212 4 G C 1.300 176.204 174.900 0.007 0.000 1.137 4 G CA 0.123 45.232 45.100 0.015 0.000 0.787 4 G HN 0.121 nan 8.290 nan 0.000 0.534 5 K N -0.064 120.307 120.400 -0.049 0.000 2.404 5 K HA 0.168 4.488 4.320 0.000 0.000 0.194 5 K C 1.785 178.308 176.600 -0.128 0.000 1.023 5 K CA -0.414 55.847 56.287 -0.043 0.000 1.094 5 K CB 0.288 32.769 32.500 -0.032 0.000 0.841 5 K HN 0.315 nan 8.250 nan 0.000 0.523 6 I N 0.317 120.702 120.570 -0.309 0.000 2.315 6 I HA -0.225 3.945 4.170 0.000 0.000 0.251 6 I C 1.031 176.856 176.117 -0.486 0.000 1.125 6 I CA 1.564 62.556 61.300 -0.513 0.000 1.392 6 I CB -0.120 37.378 38.000 -0.836 0.000 1.065 6 I HN 0.189 nan 8.210 nan 0.000 0.424 7 W N 0.042 121.344 121.300 0.004 0.000 3.292 7 W HA 0.110 4.770 4.660 0.000 0.000 0.263 7 W C 2.203 178.724 176.519 0.003 0.000 1.318 7 W CA 0.543 57.890 57.345 0.004 0.000 1.663 7 W CB -0.726 28.736 29.460 0.004 0.000 1.114 7 W HN 0.207 nan 8.180 nan 0.000 0.706 8 T N -3.509 111.108 114.554 0.104 0.000 3.067 8 T HA -0.067 4.283 4.350 0.000 0.000 0.257 8 T C 1.541 176.268 174.700 0.044 0.000 1.105 8 T CA 1.124 63.267 62.100 0.071 0.000 1.104 8 T CB -0.422 68.468 68.868 0.036 0.000 0.925 8 T HN 0.110 nan 8.240 nan 0.000 0.498 9 V N -1.484 118.437 119.914 0.012 0.000 3.484 9 V HA 0.526 4.646 4.120 0.000 0.000 0.252 9 V C 0.368 176.475 176.094 0.021 0.000 1.282 9 V CA -0.375 61.927 62.300 0.003 0.000 1.104 9 V CB 0.241 32.046 31.823 -0.030 0.000 0.868 9 V HN 0.234 nan 8.190 nan 0.000 0.457 10 V N 3.251 123.181 119.914 0.027 0.000 2.398 10 V HA 0.465 4.585 4.120 0.000 0.000 0.286 10 V C -0.140 176.125 176.094 0.285 0.000 1.026 10 V CA -0.440 61.920 62.300 0.100 0.000 0.868 10 V CB 1.209 33.035 31.823 0.004 0.000 0.982 10 V HN 0.560 nan 8.190 nan 0.000 0.443 11 N N 7.826 126.656 118.700 0.216 0.000 2.420 11 N HA 0.193 4.934 4.740 0.000 0.000 0.262 11 N C -1.268 174.368 175.510 0.211 0.000 1.144 11 N CA -1.890 51.274 53.050 0.190 0.000 0.952 11 N CB 1.539 40.087 38.487 0.102 0.000 1.081 11 N HN 0.299 nan 8.380 nan 0.000 0.480 12 P HA -0.096 nan 4.420 nan 0.000 0.222 12 P C 0.816 178.027 177.300 -0.149 0.000 1.147 12 P CA 0.781 63.767 63.100 -0.191 0.000 0.790 12 P CB 0.116 31.513 31.700 -0.504 0.000 0.780 13 A N 0.217 123.001 122.820 -0.060 0.000 1.940 13 A HA -0.172 4.149 4.320 0.000 0.000 0.219 13 A C 2.120 179.695 177.584 -0.015 0.000 1.176 13 A CA 1.636 53.647 52.037 -0.043 0.000 0.631 13 A CB -1.087 17.903 19.000 -0.018 0.000 0.814 13 A HN 0.083 nan 8.150 nan 0.000 0.446 14 I N -1.091 119.495 120.570 0.026 0.000 2.556 14 I HA 0.015 4.186 4.170 0.000 0.000 0.251 14 I C 2.634 178.796 176.117 0.075 0.000 1.105 14 I CA 1.274 62.603 61.300 0.048 0.000 1.436 14 I CB -2.020 36.019 38.000 0.065 0.000 1.139 14 I HN 0.292 nan 8.210 nan 0.000 0.438 15 G N 1.342 110.231 108.800 0.147 0.000 2.403 15 G HA2 -0.084 3.876 3.960 0.000 0.000 0.216 15 G HA3 -0.084 3.876 3.960 0.000 0.000 0.216 15 G C 1.791 176.814 174.900 0.205 0.000 1.154 15 G CA 0.260 45.531 45.100 0.285 0.000 0.784 15 G HN 0.239 nan 8.290 nan 0.000 0.538 16 I N 1.308 121.870 120.570 -0.014 0.000 2.233 16 I HA -0.066 4.104 4.170 0.000 0.000 0.243 16 I C -0.204 175.907 176.117 -0.010 0.000 1.093 16 I CA 0.941 62.195 61.300 -0.076 0.000 1.380 16 I CB -0.960 36.875 38.000 -0.275 0.000 1.067 16 I HN 0.113 nan 8.210 nan 0.000 0.413 17 P HA -0.164 nan 4.420 nan 0.000 0.215 17 P C 1.500 178.818 177.300 0.030 0.000 1.153 17 P CA 1.772 64.875 63.100 0.004 0.000 0.853 17 P CB -0.027 31.673 31.700 0.000 0.000 0.788 18 A N -0.901 121.949 122.820 0.050 0.000 1.933 18 A HA -0.167 4.153 4.320 0.000 0.000 0.218 18 A C 2.128 179.753 177.584 0.068 0.000 1.175 18 A CA 1.364 53.437 52.037 0.060 0.000 0.628 18 A CB -1.593 17.451 19.000 0.073 0.000 0.814 18 A HN 0.160 nan 8.150 nan 0.000 0.444 19 L N -0.225 121.052 121.223 0.090 0.000 1.994 19 L HA -0.090 4.250 4.340 0.000 0.000 0.208 19 L C 2.308 179.216 176.870 0.064 0.000 1.071 19 L CA 1.792 56.687 54.840 0.092 0.000 0.745 19 L CB -0.512 41.627 42.059 0.133 0.000 0.892 19 L HN 0.387 nan 8.230 nan 0.000 0.431 20 L N -0.644 120.609 121.223 0.049 0.000 2.083 20 L HA -0.121 4.220 4.340 0.000 0.000 0.209 20 L C 2.524 179.415 176.870 0.034 0.000 1.083 20 L CA 1.228 56.089 54.840 0.036 0.000 0.752 20 L CB -1.381 40.690 42.059 0.020 0.000 0.899 20 L HN 0.494 nan 8.230 nan 0.000 0.433 21 G N -1.004 107.815 108.800 0.033 0.000 2.418 21 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 21 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 21 G C 1.748 176.670 174.900 0.036 0.000 1.158 21 G CA 0.946 46.064 45.100 0.031 0.000 0.771 21 G HN 0.331 nan 8.290 nan 0.000 0.545 22 S N -0.168 115.557 115.700 0.041 0.000 2.368 22 S HA -0.075 4.396 4.470 0.000 0.000 0.224 22 S C 2.533 177.160 174.600 0.046 0.000 1.029 22 S CA 1.011 59.237 58.200 0.042 0.000 0.988 22 S CB -0.191 63.035 63.200 0.045 0.000 0.838 22 S HN 0.178 nan 8.310 nan 0.000 0.462 23 V N 1.884 121.827 119.914 0.048 0.000 2.287 23 V HA -0.201 3.920 4.120 0.000 0.000 0.248 23 V C 2.517 178.644 176.094 0.055 0.000 1.053 23 V CA 2.162 64.493 62.300 0.052 0.000 1.027 23 V CB -1.383 30.471 31.823 0.052 0.000 0.646 23 V HN 0.510 nan 8.190 nan 0.000 0.447 24 T N -0.099 114.484 114.554 0.048 0.000 2.720 24 T HA -0.178 4.172 4.350 0.000 0.000 0.268 24 T C 1.946 176.678 174.700 0.052 0.000 1.037 24 T CA 1.665 63.793 62.100 0.047 0.000 1.144 24 T CB -0.300 68.588 68.868 0.033 0.000 0.864 24 T HN 0.278 nan 8.240 nan 0.000 0.444 25 V N 1.260 121.202 119.914 0.047 0.000 2.343 25 V HA -0.136 3.984 4.120 0.000 0.000 0.247 25 V C 2.367 178.498 176.094 0.062 0.000 1.051 25 V CA 1.425 63.754 62.300 0.048 0.000 1.036 25 V CB -0.585 31.261 31.823 0.039 0.000 0.654 25 V HN 0.492 nan 8.190 nan 0.000 0.451 26 I N 0.209 120.817 120.570 0.063 0.000 2.202 26 I HA -0.219 3.951 4.170 0.000 0.000 0.242 26 I C 2.700 178.878 176.117 0.102 0.000 1.091 26 I CA 1.354 62.696 61.300 0.069 0.000 1.368 26 I CB -0.663 37.372 38.000 0.058 0.000 1.058 26 I HN 0.287 nan 8.210 nan 0.000 0.410 27 A N 1.364 124.256 122.820 0.121 0.000 1.873 27 A HA -0.243 4.077 4.320 0.000 0.000 0.218 27 A C 2.291 180.046 177.584 0.284 0.000 1.193 27 A CA 1.907 54.069 52.037 0.207 0.000 0.629 27 A CB -1.023 18.083 19.000 0.176 0.000 0.826 27 A HN 0.394 nan 8.150 nan 0.000 0.447 28 I N -0.497 120.165 120.570 0.154 0.000 2.208 28 I HA -0.283 3.887 4.170 0.000 0.000 0.245 28 I C 2.436 178.656 176.117 0.171 0.000 1.097 28 I CA 1.270 62.648 61.300 0.130 0.000 1.363 28 I CB -0.319 37.721 38.000 0.066 0.000 1.051 28 I HN 0.310 nan 8.210 nan 0.000 0.413 29 L N -0.331 120.969 121.223 0.129 0.000 2.056 29 L HA -0.186 4.154 4.340 0.000 0.000 0.207 29 L C 2.578 179.517 176.870 0.115 0.000 1.078 29 L CA 0.938 55.840 54.840 0.103 0.000 0.749 29 L CB -0.497 41.605 42.059 0.071 0.000 0.901 29 L HN 0.087 nan 8.230 nan 0.000 0.433 30 V N -0.598 119.392 119.914 0.127 0.000 2.295 30 V HA -0.325 3.795 4.120 0.000 0.000 0.246 30 V C 2.351 178.504 176.094 0.098 0.000 1.049 30 V CA 1.944 64.294 62.300 0.083 0.000 1.024 30 V CB -0.726 31.125 31.823 0.046 0.000 0.648 30 V HN 0.438 nan 8.190 nan 0.000 0.447 31 H N -0.401 118.748 119.070 0.132 0.000 2.352 31 H HA -0.130 4.426 4.556 0.000 0.000 0.299 31 H C 2.165 177.571 175.328 0.131 0.000 1.097 31 H CA 1.943 58.124 56.048 0.221 0.000 1.311 31 H CB -0.300 29.619 29.762 0.262 0.000 1.377 31 H HN 0.267 nan 8.280 nan 0.000 0.504 32 L N -0.444 120.898 121.223 0.199 0.000 2.093 32 L HA -0.146 4.194 4.340 0.000 0.000 0.208 32 L C 2.706 179.602 176.870 0.044 0.000 1.085 32 L CA 0.807 55.693 54.840 0.077 0.000 0.755 32 L CB -0.498 41.605 42.059 0.074 0.000 0.904 32 L HN 0.358 nan 8.230 nan 0.000 0.435 33 A N 0.447 123.315 122.820 0.081 0.000 1.877 33 A HA -0.204 4.116 4.320 0.000 0.000 0.216 33 A C 2.173 179.816 177.584 0.097 0.000 1.186 33 A CA 1.653 53.752 52.037 0.105 0.000 0.620 33 A CB -0.673 18.366 19.000 0.066 0.000 0.822 33 A HN 0.320 nan 8.150 nan 0.000 0.443 34 I N -0.788 119.811 120.570 0.048 0.000 2.226 34 I HA -0.226 3.945 4.170 0.000 0.000 0.245 34 I C 2.363 178.430 176.117 -0.084 0.000 1.100 34 I CA 1.090 62.385 61.300 -0.008 0.000 1.374 34 I CB -0.230 37.766 38.000 -0.008 0.000 1.057 34 I HN 0.401 nan 8.210 nan 0.000 0.413 35 L N 0.131 121.284 121.223 -0.117 0.000 2.079 35 L HA -0.227 4.114 4.340 0.000 0.000 0.210 35 L C 2.429 179.103 176.870 -0.326 0.000 1.081 35 L CA 1.950 56.508 54.840 -0.470 0.000 0.752 35 L CB -0.533 41.099 42.059 -0.711 0.000 0.896 35 L HN 0.124 nan 8.230 nan 0.000 0.433 36 S N -1.831 113.743 115.700 -0.210 0.000 2.461 36 S HA 0.002 4.472 4.470 0.000 0.000 0.228 36 S C 1.292 175.632 174.600 -0.433 0.000 1.005 36 S CA 0.577 58.606 58.200 -0.285 0.000 0.942 36 S CB -0.328 62.720 63.200 -0.253 0.000 0.776 36 S HN 0.572 nan 8.310 nan 0.000 0.514 37 H N 1.170 120.149 119.070 -0.153 0.000 2.581 37 H HA 0.269 4.825 4.556 -0.000 0.000 0.275 37 H C 0.372 175.593 175.328 -0.178 0.000 1.126 37 H CA 0.307 56.277 56.048 -0.129 0.000 1.097 37 H CB 0.435 30.141 29.762 -0.093 0.000 1.626 37 H HN 0.436 nan 8.280 nan 0.000 0.565 38 T N -2.459 111.963 114.554 -0.219 0.000 2.901 38 T HA 0.227 4.577 4.350 0.000 0.000 0.293 38 T C 1.331 175.869 174.700 -0.270 0.000 1.084 38 T CA -0.343 61.559 62.100 -0.330 0.000 1.008 38 T CB 2.292 70.658 68.868 -0.836 0.000 1.170 38 T HN 0.051 nan 8.240 nan 0.000 0.509 39 T N -2.158 112.298 114.554 -0.163 0.000 3.044 39 T HA 0.054 4.404 4.350 0.000 0.000 0.255 39 T C 1.728 176.449 174.700 0.035 0.000 1.073 39 T CA 0.220 62.292 62.100 -0.046 0.000 1.125 39 T CB -0.388 68.500 68.868 0.034 0.000 0.908 39 T HN 0.855 nan 8.240 nan 0.000 0.480 40 W N -0.137 121.184 121.300 0.036 0.000 2.518 40 W HA 0.149 4.809 4.660 0.000 0.000 0.273 40 W C 1.565 178.144 176.519 0.099 0.000 1.247 40 W CA -0.419 56.954 57.345 0.046 0.000 1.288 40 W CB -0.829 28.634 29.460 0.005 0.000 1.107 40 W HN 0.058 nan 8.180 nan 0.000 0.586 41 F N 3.824 123.560 119.950 -0.358 0.000 2.113 41 F HA 0.016 4.543 4.527 0.000 0.000 0.297 41 F C -0.570 175.023 175.800 -0.345 0.000 1.103 41 F CA 0.220 58.001 58.000 -0.365 0.000 1.248 41 F CB -2.057 36.476 39.000 -0.779 0.000 0.999 41 F HN -0.259 nan 8.300 nan 0.000 0.475 42 P HA -0.134 nan 4.420 nan 0.000 0.216 42 P C 1.582 178.940 177.300 0.097 0.000 1.150 42 P CA 2.390 65.409 63.100 -0.136 0.000 0.837 42 P CB -0.367 31.263 31.700 -0.116 0.000 0.786 43 A N -1.342 121.574 122.820 0.161 0.000 1.930 43 A HA -0.225 4.095 4.320 0.000 0.000 0.217 43 A C 2.277 180.033 177.584 0.286 0.000 1.175 43 A CA 1.263 53.422 52.037 0.204 0.000 0.627 43 A CB -1.862 17.261 19.000 0.206 0.000 0.815 43 A HN 0.118 nan 8.150 nan 0.000 0.443 44 Y N -0.443 119.991 120.300 0.223 0.000 2.097 44 Y HA -0.259 4.291 4.550 0.000 0.000 0.282 44 Y C 2.073 178.194 175.900 0.368 0.000 1.152 44 Y CA 1.772 60.033 58.100 0.268 0.000 1.136 44 Y CB -0.544 38.100 38.460 0.306 0.000 0.975 44 Y HN 0.466 nan 8.280 nan 0.000 0.498 45 W N 0.345 121.688 121.300 0.072 0.000 2.388 45 W HA -0.132 4.528 4.660 0.001 0.000 0.294 45 W C 2.590 179.073 176.519 -0.060 0.000 1.212 45 W CA 1.464 58.759 57.345 -0.083 0.000 1.271 45 W CB -1.413 28.047 29.460 0.001 0.000 1.126 45 W HN 0.220 nan 8.180 nan 0.000 0.535 46 Q N 0.223 120.156 119.800 0.221 0.000 2.170 46 Q HA 0.088 4.428 4.340 0.000 0.000 0.203 46 Q C 1.658 177.707 176.000 0.082 0.000 0.976 46 Q CA 1.838 57.718 55.803 0.129 0.000 0.858 46 Q CB -0.569 28.239 28.738 0.116 0.000 0.907 46 Q HN 0.190 nan 8.270 nan 0.000 0.433 47 G N -1.692 107.159 108.800 0.085 0.000 2.575 47 G HA2 -0.153 3.807 3.960 0.000 0.000 0.267 47 G HA3 -0.153 3.807 3.960 0.000 0.000 0.267 47 G C 0.924 175.861 174.900 0.062 0.000 1.264 47 G CA 0.475 45.611 45.100 0.060 0.000 0.935 47 G HN 1.333 nan 8.290 nan 0.000 0.568 48 G N -2.737 106.090 108.800 0.045 0.000 2.284 48 G HA2 -0.004 3.956 3.960 0.000 0.000 0.261 48 G HA3 -0.004 3.956 3.960 0.000 0.000 0.261 48 G C 1.336 176.262 174.900 0.042 0.000 0.997 48 G CA 1.637 46.760 45.100 0.039 0.000 0.621 48 G HN 2.285 nan 8.290 nan 0.000 0.534 49 V N 1.657 121.604 119.914 0.054 0.000 2.229 49 V HA 0.506 4.626 4.120 0.000 0.000 0.245 49 V C 1.561 177.682 176.094 0.043 0.000 1.243 49 V CA 0.635 62.966 62.300 0.052 0.000 1.176 49 V CB 0.217 32.079 31.823 0.065 0.000 1.323 49 V HN 0.341 nan 8.190 nan 0.000 0.499 50 K N 3.696 124.116 120.400 0.034 0.000 1.986 50 K HA 0.223 4.543 4.320 0.000 0.000 0.215 50 K C 0.863 177.478 176.600 0.025 0.000 1.033 50 K CA 1.318 57.622 56.287 0.028 0.000 0.962 50 K CB -0.047 32.467 32.500 0.023 0.000 0.755 50 K HN 0.448 nan 8.250 nan 0.000 0.444 51 K N -1.592 118.820 120.400 0.021 0.000 2.149 51 K HA 0.661 4.981 4.320 0.000 0.000 0.241 51 K C -0.083 176.527 176.600 0.016 0.000 1.083 51 K CA -0.557 55.740 56.287 0.017 0.000 0.885 51 K CB 1.430 33.939 32.500 0.015 0.000 1.374 51 K HN 0.199 nan 8.250 nan 0.000 0.511 52 A N 0.202 123.030 122.820 0.013 0.000 3.907 52 A HA 0.760 5.080 4.320 0.000 0.000 0.166 52 A C -0.196 177.394 177.584 0.011 0.000 0.948 52 A CA 0.332 52.377 52.037 0.012 0.000 1.077 52 A CB -0.622 18.384 19.000 0.011 0.000 1.553 52 A HN 0.634 nan 8.150 nan 0.000 0.740 53 A N 0.000 122.826 122.820 0.009 0.000 2.254 53 A HA 0.000 4.320 4.320 0.000 0.000 0.244 53 A CA 0.000 52.042 52.037 0.008 0.000 0.836 53 A CB 0.000 19.004 19.000 0.007 0.000 0.831 53 A HN 0.000 nan 8.150 nan 0.000 0.486