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 1kne_1_A DATA FIRST_RESID 23 DATA SEQUENCE EYAVEKIIDR RVRKGMVEYY LKWKGYPETE NTWEPENNLD CQDLIQQYEA DATA SEQUENCE SR 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.320 176.600 -0.467 0.000 1.382 23 E CA 0.000 56.224 56.400 -0.294 0.000 0.976 23 E CB 0.000 29.459 29.700 -0.401 0.000 0.812 24 Y N 1.619 121.914 120.300 -0.009 0.000 2.425 24 Y HA 0.715 5.265 4.550 0.001 0.000 0.344 24 Y C 0.066 176.091 175.900 0.208 0.000 0.969 24 Y CA -0.898 57.204 58.100 0.003 0.000 1.052 24 Y CB 2.135 40.396 38.460 -0.332 0.000 1.215 24 Y HN 0.233 nan 8.280 nan 0.000 0.451 25 A N 2.734 125.760 122.820 0.342 0.000 2.524 25 A HA 0.424 4.745 4.320 0.002 0.000 0.250 25 A C -0.458 177.304 177.584 0.296 0.000 1.078 25 A CA -0.274 51.917 52.037 0.258 0.000 0.761 25 A CB -0.224 18.888 19.000 0.186 0.000 1.012 25 A HN 0.537 nan 8.150 nan 0.000 0.500 26 V N 3.498 123.493 119.914 0.135 0.000 2.407 26 V HA 0.141 4.262 4.120 0.002 0.000 0.278 26 V C 1.295 177.342 176.094 -0.080 0.000 1.037 26 V CA 0.007 62.267 62.300 -0.066 0.000 0.900 26 V CB 1.131 32.822 31.823 -0.219 0.000 0.983 26 V HN 1.182 nan 8.190 nan 0.000 0.459 27 E N 4.355 124.485 120.200 -0.117 0.000 2.060 27 E HA 0.023 4.374 4.350 0.002 0.000 0.189 27 E C 0.401 176.930 176.600 -0.118 0.000 0.974 27 E CA 0.813 57.164 56.400 -0.081 0.000 0.808 27 E CB 0.410 30.077 29.700 -0.054 0.000 0.768 27 E HN 0.804 nan 8.360 nan 0.000 0.453 28 K N -0.783 119.502 120.400 -0.193 0.000 2.660 28 K HA 0.314 4.636 4.320 0.002 0.000 0.285 28 K C -1.273 175.177 176.600 -0.251 0.000 0.997 28 K CA -0.704 55.478 56.287 -0.174 0.000 0.861 28 K CB 0.566 33.006 32.500 -0.100 0.000 1.469 28 K HN -0.090 nan 8.250 nan 0.000 0.395 29 I N 2.680 123.122 120.570 -0.214 0.000 2.312 29 I HA 0.185 4.356 4.170 0.002 0.000 0.291 29 I C 0.967 176.997 176.117 -0.144 0.000 1.031 29 I CA -0.584 60.542 61.300 -0.290 0.000 1.293 29 I CB 0.736 38.455 38.000 -0.468 0.000 1.403 29 I HN 0.582 nan 8.210 nan 0.000 0.484 30 I N 3.678 124.157 120.570 -0.150 0.000 2.852 30 I HA 0.066 4.237 4.170 0.002 0.000 0.264 30 I C 0.475 176.658 176.117 0.110 0.000 1.179 30 I CA 0.886 62.193 61.300 0.013 0.000 1.480 30 I CB 0.087 38.112 38.000 0.042 0.000 1.111 30 I HN 0.631 nan 8.210 nan 0.000 0.441 31 D N -0.425 119.973 120.400 -0.004 0.000 2.725 31 D HA 0.343 4.984 4.640 0.002 0.000 0.292 31 D C -1.281 175.081 176.300 0.103 0.000 1.288 31 D CA -0.590 53.477 54.000 0.112 0.000 0.784 31 D CB 1.864 42.728 40.800 0.107 0.000 1.308 31 D HN -0.133 nan 8.370 nan 0.000 0.429 32 R N 0.545 121.222 120.500 0.296 0.000 2.725 32 R HA 0.797 5.138 4.340 0.002 0.000 0.277 32 R C -0.983 175.460 176.300 0.239 0.000 0.987 32 R CA -0.617 55.640 56.100 0.261 0.000 0.901 32 R CB 1.946 32.344 30.300 0.164 0.000 1.207 32 R HN 0.655 nan 8.270 nan 0.000 0.463 33 R N 0.660 121.197 120.500 0.062 0.000 2.716 33 R HA 0.469 4.810 4.340 0.002 0.000 0.271 33 R C -1.830 174.361 176.300 -0.180 0.000 1.028 33 R CA -0.970 55.062 56.100 -0.112 0.000 0.883 33 R CB 1.495 31.579 30.300 -0.360 0.000 1.250 33 R HN 0.231 nan 8.270 nan 0.000 0.465 34 V N 1.392 121.207 119.914 -0.164 0.000 2.357 34 V HA 0.555 4.676 4.120 0.002 0.000 0.284 34 V C -0.208 175.787 176.094 -0.165 0.000 1.018 34 V CA -0.618 61.595 62.300 -0.145 0.000 0.841 34 V CB 1.192 32.959 31.823 -0.094 0.000 0.991 34 V HN 0.632 nan 8.190 nan 0.000 0.437 35 R N 3.421 123.820 120.500 -0.167 0.000 2.513 35 R HA 0.466 4.807 4.340 0.002 0.000 0.301 35 R C -0.274 175.963 176.300 -0.105 0.000 0.968 35 R CA -0.748 55.257 56.100 -0.159 0.000 0.872 35 R CB 0.998 31.167 30.300 -0.218 0.000 1.177 35 R HN 0.711 nan 8.270 nan 0.000 0.444 36 K N 2.470 122.820 120.400 -0.084 0.000 3.150 36 K HA -0.222 4.099 4.320 0.002 0.000 0.267 36 K C 0.525 177.095 176.600 -0.050 0.000 1.028 36 K CA 0.779 57.031 56.287 -0.059 0.000 0.753 36 K CB -1.265 31.204 32.500 -0.051 0.000 1.288 36 K HN 1.187 nan 8.250 nan 0.000 0.473 37 G N -0.090 108.678 108.800 -0.053 0.000 2.200 37 G HA2 -0.362 3.599 3.960 0.002 0.000 0.268 37 G HA3 -0.362 3.599 3.960 0.002 0.000 0.268 37 G C 0.017 174.890 174.900 -0.044 0.000 0.986 37 G CA 1.031 46.105 45.100 -0.043 0.000 0.677 37 G HN 0.409 nan 8.290 nan 0.000 0.532 38 M N 1.049 120.615 119.600 -0.056 0.000 2.205 38 M HA 0.677 5.158 4.480 0.002 0.000 0.344 38 M C 0.100 176.347 176.300 -0.088 0.000 1.085 38 M CA -0.765 54.502 55.300 -0.056 0.000 1.001 38 M CB 1.980 34.555 32.600 -0.042 0.000 1.626 38 M HN 0.025 nan 8.290 nan 0.000 0.442 39 V N 5.336 125.191 119.914 -0.097 0.000 2.555 39 V HA 0.256 4.377 4.120 0.002 0.000 0.286 39 V C -0.020 175.942 176.094 -0.220 0.000 1.044 39 V CA -0.011 62.182 62.300 -0.178 0.000 1.026 39 V CB 0.516 32.220 31.823 -0.198 0.000 0.981 39 V HN 0.823 nan 8.190 nan 0.000 0.480 40 E N 3.378 123.424 120.200 -0.258 0.000 2.288 40 E HA 0.512 4.863 4.350 0.002 0.000 0.268 40 E C -1.830 174.730 176.600 -0.066 0.000 0.885 40 E CA -0.741 55.600 56.400 -0.098 0.000 0.767 40 E CB 2.496 32.229 29.700 0.054 0.000 1.220 40 E HN 0.580 nan 8.360 nan 0.000 0.427 41 Y N 0.838 121.294 120.300 0.260 0.000 2.341 41 Y HA 0.198 4.749 4.550 0.001 0.000 0.338 41 Y C -0.685 175.195 175.900 -0.034 0.000 0.965 41 Y CA -0.913 57.241 58.100 0.089 0.000 1.108 41 Y CB 0.952 39.340 38.460 -0.120 0.000 1.180 41 Y HN 0.511 nan 8.280 nan 0.000 0.458 42 Y N 5.856 125.897 120.300 -0.433 0.000 2.556 42 Y HA 0.494 5.044 4.550 0.001 0.000 0.352 42 Y C -0.837 174.716 175.900 -0.579 0.000 1.006 42 Y CA -1.059 56.452 58.100 -0.982 0.000 1.277 42 Y CB -0.246 37.193 38.460 -1.702 0.000 1.136 42 Y HN 0.507 nan 8.280 nan 0.000 0.523 43 L N 4.045 124.779 121.223 -0.815 0.000 2.303 43 L HA 0.699 5.040 4.340 0.002 0.000 0.266 43 L C -0.836 175.440 176.870 -0.989 0.000 1.011 43 L CA -1.402 52.945 54.840 -0.822 0.000 0.818 43 L CB 1.662 43.234 42.059 -0.811 0.000 1.326 43 L HN 0.398 nan 8.230 nan 0.000 0.435 44 K N 0.557 120.503 120.400 -0.757 0.000 2.221 44 K HA 0.464 4.785 4.320 0.002 0.000 0.258 44 K C -1.827 174.447 176.600 -0.543 0.000 0.944 44 K CA -0.505 55.431 56.287 -0.585 0.000 0.823 44 K CB 1.068 33.390 32.500 -0.298 0.000 1.113 44 K HN 0.624 nan 8.250 nan 0.000 0.431 45 W N 4.321 125.521 121.300 -0.167 0.000 2.351 45 W HA 0.283 4.944 4.660 0.000 0.000 0.311 45 W C -0.039 176.498 176.519 0.030 0.000 1.168 45 W CA -0.770 56.501 57.345 -0.124 0.000 1.200 45 W CB 0.829 30.078 29.460 -0.351 0.000 1.221 45 W HN 0.504 nan 8.180 nan 0.000 0.519 46 K N 1.668 122.218 120.400 0.250 0.000 2.436 46 K HA 0.447 4.768 4.320 0.002 0.000 0.275 46 K C 1.036 177.827 176.600 0.318 0.000 0.999 46 K CA 0.399 56.812 56.287 0.210 0.000 0.980 46 K CB 0.550 33.133 32.500 0.138 0.000 0.919 46 K HN 0.876 nan 8.250 nan 0.000 0.484 47 G N 1.158 110.070 108.800 0.186 0.000 2.199 47 G HA2 -0.274 3.687 3.960 0.002 0.000 0.254 47 G HA3 -0.274 3.687 3.960 0.002 0.000 0.254 47 G C -0.670 174.185 174.900 -0.074 0.000 0.982 47 G CA 0.294 45.432 45.100 0.065 0.000 0.632 47 G HN 0.621 nan 8.290 nan 0.000 0.529 48 Y N 0.653 120.975 120.300 0.037 0.000 2.487 48 Y HA 0.627 5.179 4.550 0.003 0.000 0.337 48 Y C -1.964 173.948 175.900 0.020 0.000 1.076 48 Y CA -2.602 55.508 58.100 0.017 0.000 1.115 48 Y CB 1.276 39.743 38.460 0.011 0.000 1.235 48 Y HN -0.053 nan 8.280 nan 0.000 0.468 49 P HA 0.114 nan 4.420 nan 0.000 0.274 49 P C 0.528 177.880 177.300 0.087 0.000 1.237 49 P CA -0.266 62.882 63.100 0.081 0.000 0.793 49 P CB 0.876 32.605 31.700 0.049 0.000 0.977 50 E N 0.377 120.607 120.200 0.050 0.000 2.171 50 E HA -0.183 4.168 4.350 0.002 0.000 0.197 50 E C 1.550 178.177 176.600 0.044 0.000 0.997 50 E CA 2.062 58.480 56.400 0.031 0.000 0.810 50 E CB -0.605 29.112 29.700 0.028 0.000 0.738 50 E HN 0.640 nan 8.360 nan 0.000 0.467 51 T N -0.547 114.042 114.554 0.058 0.000 2.977 51 T HA -0.106 4.245 4.350 0.002 0.000 0.271 51 T C 1.384 176.127 174.700 0.071 0.000 1.105 51 T CA 0.785 62.924 62.100 0.065 0.000 1.116 51 T CB 0.048 68.949 68.868 0.055 0.000 0.878 51 T HN -0.030 nan 8.240 nan 0.000 0.509 52 E N 1.145 121.393 120.200 0.080 0.000 2.479 52 E HA 0.163 4.514 4.350 0.002 0.000 0.193 52 E C 0.003 176.666 176.600 0.105 0.000 1.049 52 E CA -0.152 56.300 56.400 0.087 0.000 0.870 52 E CB -0.225 29.550 29.700 0.124 0.000 0.944 52 E HN 0.547 nan 8.360 nan 0.000 0.492 53 N N 2.189 120.889 118.700 -0.000 0.000 2.356 53 N HA -0.015 4.726 4.740 0.002 0.000 0.252 53 N C 0.212 175.598 175.510 -0.206 0.000 1.241 53 N CA 0.612 53.502 53.050 -0.267 0.000 0.861 53 N CB 0.606 38.715 38.487 -0.631 0.000 1.075 53 N HN 0.032 nan 8.380 nan 0.000 0.461 54 T N -2.332 112.075 114.554 -0.245 0.000 2.900 54 T HA 0.488 4.839 4.350 0.002 0.000 0.303 54 T C -0.971 173.712 174.700 -0.028 0.000 1.142 54 T CA -0.909 61.204 62.100 0.022 0.000 1.007 54 T CB 0.667 69.685 68.868 0.249 0.000 1.156 54 T HN 0.365 nan 8.240 nan 0.000 0.490 55 W N 1.663 123.099 121.300 0.227 0.000 2.311 55 W HA 0.518 5.178 4.660 0.001 0.000 0.310 55 W C 0.376 176.975 176.519 0.132 0.000 1.274 55 W CA -0.217 57.250 57.345 0.204 0.000 1.215 55 W CB 0.790 30.360 29.460 0.182 0.000 1.227 55 W HN 0.506 nan 8.180 nan 0.000 0.523 56 E N 5.186 125.596 120.200 0.349 0.000 2.248 56 E HA 0.319 4.670 4.350 0.002 0.000 0.267 56 E C -2.369 174.362 176.600 0.218 0.000 0.877 56 E CA -2.311 54.245 56.400 0.259 0.000 0.759 56 E CB 1.557 31.395 29.700 0.230 0.000 1.182 56 E HN 0.076 nan 8.360 nan 0.000 0.418 57 P HA -0.011 nan 4.420 nan 0.000 0.271 57 P C 0.646 178.020 177.300 0.124 0.000 1.218 57 P CA 0.099 63.255 63.100 0.094 0.000 0.780 57 P CB 0.924 32.664 31.700 0.067 0.000 0.901 58 E N 3.098 123.357 120.200 0.098 0.000 2.187 58 E HA -0.302 4.049 4.350 0.002 0.000 0.199 58 E C 1.143 177.832 176.600 0.148 0.000 1.004 58 E CA 1.534 58.055 56.400 0.202 0.000 0.813 58 E CB -0.788 29.018 29.700 0.177 0.000 0.736 58 E HN 0.443 nan 8.360 nan 0.000 0.468 59 N N 0.950 119.708 118.700 0.097 0.000 2.443 59 N HA -0.163 4.578 4.740 0.002 0.000 0.184 59 N C 0.881 176.441 175.510 0.083 0.000 1.037 59 N CA 1.126 54.223 53.050 0.078 0.000 0.896 59 N CB -0.383 38.138 38.487 0.056 0.000 0.959 59 N HN 0.153 nan 8.380 nan 0.000 0.442 60 N N -0.144 118.620 118.700 0.106 0.000 2.422 60 N HA 0.132 4.873 4.740 0.002 0.000 0.181 60 N C -0.330 175.253 175.510 0.121 0.000 1.080 60 N CA 0.072 53.192 53.050 0.118 0.000 0.893 60 N CB 0.057 38.634 38.487 0.151 0.000 0.973 60 N HN 0.152 nan 8.380 nan 0.000 0.456 61 L N 0.272 121.559 121.223 0.107 0.000 2.357 61 L HA 0.265 4.606 4.340 0.002 0.000 0.273 61 L C 0.258 177.155 176.870 0.045 0.000 1.080 61 L CA -0.075 54.806 54.840 0.068 0.000 0.803 61 L CB 1.117 43.192 42.059 0.026 0.000 1.174 61 L HN -0.130 nan 8.230 nan 0.000 0.443 62 D N 1.537 121.955 120.400 0.030 0.000 2.739 62 D HA 0.303 4.944 4.640 0.002 0.000 0.335 62 D C -1.161 175.138 176.300 -0.002 0.000 1.216 62 D CA -0.280 53.732 54.000 0.019 0.000 0.808 62 D CB 0.312 41.129 40.800 0.029 0.000 1.121 62 D HN 0.545 nan 8.370 nan 0.000 0.499 63 C N 1.501 120.784 119.300 -0.028 0.000 3.253 63 C HA 0.344 4.805 4.460 0.002 0.000 0.230 63 C C 1.297 176.247 174.990 -0.067 0.000 1.124 63 C CA -0.867 58.121 59.018 -0.050 0.000 1.143 63 C CB -0.052 27.642 27.740 -0.077 0.000 1.794 63 C HN 0.198 nan 8.230 nan 0.000 0.617 64 Q N 2.035 121.812 119.800 -0.038 0.000 2.234 64 Q HA -0.130 4.211 4.340 0.002 0.000 0.206 64 Q C 1.315 177.294 176.000 -0.036 0.000 0.980 64 Q CA 2.420 58.204 55.803 -0.032 0.000 0.869 64 Q CB -0.039 28.694 28.738 -0.009 0.000 0.912 64 Q HN 0.823 nan 8.270 nan 0.000 0.436 65 D N -0.741 119.639 120.400 -0.034 0.000 2.084 65 D HA -0.154 4.487 4.640 0.002 0.000 0.194 65 D C 1.701 177.978 176.300 -0.039 0.000 0.990 65 D CA 1.408 55.392 54.000 -0.028 0.000 0.826 65 D CB -0.160 40.626 40.800 -0.023 0.000 0.971 65 D HN 0.256 nan 8.370 nan 0.000 0.453 66 L N 0.225 121.408 121.223 -0.066 0.000 2.046 66 L HA -0.118 4.223 4.340 0.002 0.000 0.208 66 L C 2.375 179.188 176.870 -0.096 0.000 1.077 66 L CA 0.736 55.526 54.840 -0.083 0.000 0.747 66 L CB -0.408 41.571 42.059 -0.133 0.000 0.896 66 L HN 0.101 nan 8.230 nan 0.000 0.432 67 I N -0.493 119.980 120.570 -0.161 0.000 2.113 67 I HA -0.336 3.835 4.170 0.002 0.000 0.238 67 I C 2.749 178.856 176.117 -0.016 0.000 1.070 67 I CA 1.426 62.611 61.300 -0.192 0.000 1.332 67 I CB -0.329 37.541 38.000 -0.216 0.000 1.044 67 I HN 0.331 nan 8.210 nan 0.000 0.402 68 Q N 0.262 120.059 119.800 -0.006 0.000 2.152 68 Q HA -0.323 4.018 4.340 0.002 0.000 0.206 68 Q C 2.202 178.220 176.000 0.029 0.000 0.985 68 Q CA 1.948 57.765 55.803 0.023 0.000 0.863 68 Q CB -0.017 28.728 28.738 0.010 0.000 0.904 68 Q HN 0.332 nan 8.270 nan 0.000 0.422 69 Q N -0.734 119.078 119.800 0.019 0.000 2.119 69 Q HA -0.191 4.150 4.340 0.002 0.000 0.201 69 Q C 1.535 177.556 176.000 0.034 0.000 0.972 69 Q CA 1.612 57.425 55.803 0.016 0.000 0.847 69 Q CB -0.440 28.301 28.738 0.006 0.000 0.903 69 Q HN 0.569 nan 8.270 nan 0.000 0.433 70 Y N 0.567 120.834 120.300 -0.056 0.000 2.200 70 Y HA -0.080 4.471 4.550 0.003 0.000 0.290 70 Y C 1.613 177.519 175.900 0.010 0.000 1.137 70 Y CA 1.630 59.710 58.100 -0.033 0.000 1.163 70 Y CB 0.160 38.578 38.460 -0.070 0.000 0.988 70 Y HN 0.114 nan 8.280 nan 0.000 0.518 71 E N 0.087 120.398 120.200 0.184 0.000 2.409 71 E HA -0.094 4.257 4.350 0.002 0.000 0.198 71 E C 1.876 178.481 176.600 0.008 0.000 1.024 71 E CA 0.843 57.319 56.400 0.127 0.000 0.861 71 E CB -0.223 29.572 29.700 0.158 0.000 0.788 71 E HN 0.599 nan 8.360 nan 0.000 0.521 72 A N 0.107 122.911 122.820 -0.027 0.000 2.115 72 A HA 0.078 4.399 4.320 0.002 0.000 0.211 72 A C 2.055 179.592 177.584 -0.078 0.000 1.169 72 A CA 0.127 52.141 52.037 -0.038 0.000 0.787 72 A CB 0.237 19.225 19.000 -0.020 0.000 0.858 72 A HN 0.059 nan 8.150 nan 0.000 0.474 73 S N 0.736 116.350 115.700 -0.144 0.000 2.607 73 S HA 0.029 4.500 4.470 0.002 0.000 0.224 73 S C 0.954 175.450 174.600 -0.173 0.000 0.969 73 S CA 0.102 58.203 58.200 -0.166 0.000 0.927 73 S CB -0.345 62.719 63.200 -0.227 0.000 0.772 73 S HN 0.728 nan 8.310 nan 0.000 0.533 74 R N 0.000 120.407 120.500 -0.156 0.000 2.786 74 R HA 0.000 4.341 4.340 0.002 0.000 0.208 74 R CA 0.000 56.034 56.100 -0.111 0.000 0.921 74 R CB 0.000 30.243 30.300 -0.094 0.000 0.687 74 R HN 0.000 nan 8.270 nan 0.000 0.535