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 3kyx_1_A DATA FIRST_RESID 0 DATA SEQUENCE MAKWVCKICG YIYDEDAGDP DNGISPGTKF EELPDDWVCP ICGAPKSEFE DATA SEQUENCE KL 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.321 176.300 0.035 0.000 1.140 0 M CA 0.000 55.318 55.300 0.030 0.000 0.988 0 M CB 0.000 32.623 32.600 0.039 0.000 1.302 1 A N 0.892 123.765 122.820 0.089 0.000 2.279 1 A HA 0.805 5.129 4.320 0.005 0.000 0.303 1 A C -0.967 176.694 177.584 0.128 0.000 1.108 1 A CA -0.345 51.738 52.037 0.077 0.000 0.830 1 A CB 0.723 19.790 19.000 0.112 0.000 1.106 1 A HN 0.627 nan 8.150 nan 0.000 0.493 2 K N -0.283 120.134 120.400 0.028 0.000 2.318 2 K HA 0.500 4.823 4.320 0.005 0.000 0.249 2 K C -1.973 174.642 176.600 0.025 0.000 0.942 2 K CA -0.131 56.213 56.287 0.095 0.000 0.808 2 K CB 1.887 34.387 32.500 -0.000 0.000 1.189 2 K HN 0.684 nan 8.250 nan 0.000 0.428 3 W N 1.328 122.664 121.300 0.060 0.000 2.883 3 W HA 0.457 5.129 4.660 0.020 0.000 0.335 3 W C -0.874 175.769 176.519 0.207 0.000 1.083 3 W CA -0.706 56.678 57.345 0.065 0.000 1.233 3 W CB 1.552 30.953 29.460 -0.098 0.000 1.412 3 W HN 0.133 nan 8.180 nan 0.000 0.490 4 V N 3.868 123.967 119.914 0.308 0.000 2.483 4 V HA 0.429 4.552 4.120 0.005 0.000 0.295 4 V C -0.302 175.748 176.094 -0.073 0.000 1.035 4 V CA -0.956 61.433 62.300 0.148 0.000 0.896 4 V CB 1.200 33.039 31.823 0.027 0.000 0.986 4 V HN 0.759 nan 8.190 nan 0.000 0.447 5 C N 8.233 127.325 119.300 -0.347 0.000 2.624 5 C HA 0.296 4.759 4.460 0.005 0.000 0.397 5 C C 1.726 176.528 174.990 -0.313 0.000 1.331 5 C CA -0.682 57.844 59.018 -0.821 0.000 1.716 5 C CB -0.609 26.788 27.740 -0.572 0.000 2.452 5 C HN 0.975 nan 8.230 nan 0.000 0.586 6 K N 4.559 124.808 120.400 -0.252 0.000 2.442 6 K HA -0.035 4.288 4.320 0.005 0.000 0.198 6 K C 1.596 178.150 176.600 -0.077 0.000 1.042 6 K CA 1.119 57.343 56.287 -0.106 0.000 0.958 6 K CB 0.032 32.499 32.500 -0.055 0.000 0.766 6 K HN 0.713 nan 8.250 nan 0.000 0.474 7 I N -0.014 120.498 120.570 -0.097 0.000 2.385 7 I HA -0.159 4.014 4.170 0.005 0.000 0.244 7 I C 2.387 178.483 176.117 -0.035 0.000 1.089 7 I CA 1.013 62.281 61.300 -0.054 0.000 1.410 7 I CB -1.101 36.869 38.000 -0.049 0.000 1.117 7 I HN 0.166 nan 8.210 nan 0.000 0.429 8 C N -0.980 118.300 119.300 -0.034 0.000 3.403 8 C HA 0.666 5.129 4.460 0.005 0.000 0.317 8 C C 1.715 176.727 174.990 0.036 0.000 1.346 8 C CA 0.198 59.221 59.018 0.007 0.000 1.743 8 C CB 0.225 27.977 27.740 0.021 0.000 2.308 8 C HN 0.671 nan 8.230 nan 0.000 0.675 9 G N 0.199 109.016 108.800 0.027 0.000 2.175 9 G HA2 -0.284 3.679 3.960 0.005 0.000 0.244 9 G HA3 -0.284 3.679 3.960 0.005 0.000 0.244 9 G C -0.105 174.856 174.900 0.102 0.000 0.982 9 G CA 0.297 45.423 45.100 0.042 0.000 0.641 9 G HN 1.057 nan 8.290 nan 0.000 0.527 10 Y N 2.001 122.327 120.300 0.043 0.000 2.712 10 Y HA 0.415 4.968 4.550 0.004 0.000 0.333 10 Y C 0.384 176.407 175.900 0.205 0.000 1.225 10 Y CA -0.269 57.910 58.100 0.131 0.000 1.499 10 Y CB 0.322 38.892 38.460 0.182 0.000 1.288 10 Y HN 0.124 nan 8.280 nan 0.000 0.575 11 I N 8.256 128.500 120.570 -0.545 0.000 2.330 11 I HA 0.058 4.232 4.170 0.005 0.000 0.289 11 I C -0.838 174.944 176.117 -0.558 0.000 1.001 11 I CA -0.906 60.202 61.300 -0.321 0.000 1.193 11 I CB 0.417 38.316 38.000 -0.169 0.000 1.345 11 I HN 0.642 nan 8.210 nan 0.000 0.461 12 Y N 6.109 126.377 120.300 -0.054 0.000 2.436 12 Y HA 0.232 4.794 4.550 0.021 0.000 0.343 12 Y C -0.001 175.983 175.900 0.140 0.000 1.008 12 Y CA -0.190 58.008 58.100 0.162 0.000 1.241 12 Y CB 0.409 39.105 38.460 0.393 0.000 1.153 12 Y HN 0.505 nan 8.280 nan 0.000 0.521 13 D N 5.225 125.310 120.400 -0.524 0.000 2.349 13 D HA 0.138 4.781 4.640 0.005 0.000 0.232 13 D C 0.485 176.426 176.300 -0.597 0.000 1.071 13 D CA -0.208 53.573 54.000 -0.365 0.000 0.832 13 D CB 1.092 41.768 40.800 -0.206 0.000 1.086 13 D HN 0.796 nan 8.370 nan 0.000 0.504 14 E N 1.881 121.876 120.200 -0.341 0.000 2.160 14 E HA -0.168 4.185 4.350 0.005 0.000 0.195 14 E C 0.619 177.137 176.600 -0.137 0.000 0.991 14 E CA 0.883 57.163 56.400 -0.200 0.000 0.810 14 E CB 0.322 30.070 29.700 0.079 0.000 0.742 14 E HN 0.514 nan 8.360 nan 0.000 0.466 15 D N 0.028 120.362 120.400 -0.109 0.000 2.219 15 D HA -0.086 4.557 4.640 0.005 0.000 0.205 15 D C 1.623 177.880 176.300 -0.072 0.000 0.970 15 D CA 1.028 54.989 54.000 -0.066 0.000 0.851 15 D CB 0.041 40.814 40.800 -0.045 0.000 0.943 15 D HN 0.189 nan 8.370 nan 0.000 0.488 16 A N 0.028 122.776 122.820 -0.120 0.000 1.997 16 A HA 0.457 4.780 4.320 0.005 0.000 0.212 16 A C 1.543 179.095 177.584 -0.054 0.000 1.178 16 A CA 1.225 53.216 52.037 -0.076 0.000 0.698 16 A CB -0.275 18.682 19.000 -0.072 0.000 0.842 16 A HN 0.296 nan 8.150 nan 0.000 0.458 17 G N -0.424 108.296 108.800 -0.134 0.000 2.552 17 G HA2 -0.177 3.786 3.960 0.005 0.000 0.265 17 G HA3 -0.177 3.786 3.960 0.005 0.000 0.265 17 G C -0.246 174.764 174.900 0.183 0.000 1.234 17 G CA 0.481 45.594 45.100 0.022 0.000 0.944 17 G HN 0.934 nan 8.290 nan 0.000 0.568 18 D N -0.228 120.329 120.400 0.262 0.000 3.118 18 D HA 0.482 5.125 4.640 0.005 0.000 0.259 18 D C -1.429 175.000 176.300 0.215 0.000 1.292 18 D CA -0.812 53.386 54.000 0.329 0.000 0.784 18 D CB 0.791 41.933 40.800 0.570 0.000 1.413 18 D HN 0.060 nan 8.370 nan 0.000 0.583 19 P HA -0.075 nan 4.420 nan 0.000 0.216 19 P C 0.804 178.157 177.300 0.089 0.000 1.150 19 P CA 0.903 64.061 63.100 0.097 0.000 0.837 19 P CB 0.362 32.105 31.700 0.072 0.000 0.786 20 D N -1.503 118.953 120.400 0.094 0.000 2.310 20 D HA -0.068 4.575 4.640 0.005 0.000 0.212 20 D C 0.809 177.148 176.300 0.066 0.000 0.965 20 D CA 0.936 54.977 54.000 0.069 0.000 0.879 20 D CB -0.526 40.311 40.800 0.062 0.000 0.921 20 D HN 0.232 nan 8.370 nan 0.000 0.510 21 N N -0.584 118.178 118.700 0.102 0.000 2.338 21 N HA 0.211 4.955 4.740 0.005 0.000 0.251 21 N C 0.781 176.366 175.510 0.124 0.000 1.199 21 N CA 0.291 53.401 53.050 0.099 0.000 0.879 21 N CB 1.614 40.163 38.487 0.104 0.000 1.159 21 N HN 0.107 nan 8.380 nan 0.000 0.514 22 G N 0.937 109.795 108.800 0.095 0.000 2.131 22 G HA2 -0.196 3.767 3.960 0.005 0.000 0.223 22 G HA3 -0.196 3.767 3.960 0.005 0.000 0.223 22 G C -0.287 174.650 174.900 0.062 0.000 0.990 22 G CA -0.360 44.781 45.100 0.068 0.000 0.671 22 G HN 0.226 nan 8.290 nan 0.000 0.521 23 I N 2.403 123.026 120.570 0.087 0.000 2.382 23 I HA 0.392 4.565 4.170 0.005 0.000 0.285 23 I C 0.990 177.145 176.117 0.063 0.000 1.007 23 I CA -0.974 60.360 61.300 0.056 0.000 1.142 23 I CB 0.812 38.851 38.000 0.064 0.000 1.289 23 I HN 0.346 nan 8.210 nan 0.000 0.453 24 S N 7.209 122.928 115.700 0.032 0.000 2.585 24 S HA 0.479 4.953 4.470 0.005 0.000 0.273 24 S C -2.605 172.012 174.600 0.028 0.000 1.339 24 S CA -1.129 57.088 58.200 0.029 0.000 1.028 24 S CB 0.428 63.637 63.200 0.014 0.000 0.906 24 S HN 0.338 nan 8.310 nan 0.000 0.528 25 P HA 0.241 nan 4.420 nan 0.000 0.265 25 P C 0.997 178.298 177.300 0.002 0.000 1.187 25 P CA 1.299 64.402 63.100 0.005 0.000 0.766 25 P CB 0.106 31.807 31.700 0.002 0.000 0.820 26 G N 1.135 109.932 108.800 -0.005 0.000 2.157 26 G HA2 -0.195 3.768 3.960 0.005 0.000 0.239 26 G HA3 -0.195 3.768 3.960 0.005 0.000 0.239 26 G C 0.106 175.016 174.900 0.016 0.000 0.982 26 G CA -0.138 44.964 45.100 0.004 0.000 0.650 26 G HN 0.581 nan 8.290 nan 0.000 0.527 27 T N 2.084 116.653 114.554 0.027 0.000 2.729 27 T HA 0.441 4.795 4.350 0.005 0.000 0.296 27 T C 0.679 175.414 174.700 0.058 0.000 0.928 27 T CA -0.071 62.039 62.100 0.016 0.000 1.045 27 T CB 1.093 69.952 68.868 -0.014 0.000 0.902 27 T HN 0.375 nan 8.240 nan 0.000 0.500 28 K N 2.095 122.507 120.400 0.021 0.000 2.355 28 K HA 0.139 4.462 4.320 0.005 0.000 0.270 28 K C 0.863 177.417 176.600 -0.078 0.000 1.003 28 K CA -0.408 55.916 56.287 0.062 0.000 0.957 28 K CB 0.457 32.993 32.500 0.060 0.000 0.939 28 K HN 0.487 nan 8.250 nan 0.000 0.482 29 F N 2.350 122.132 119.950 -0.279 0.000 2.120 29 F HA -0.227 4.307 4.527 0.010 0.000 0.300 29 F C 1.550 176.956 175.800 -0.657 0.000 1.095 29 F CA 1.853 59.371 58.000 -0.805 0.000 1.249 29 F CB 0.140 38.155 39.000 -1.641 0.000 0.995 29 F HN 0.642 nan 8.300 nan 0.000 0.480 30 E N 0.003 120.040 120.200 -0.272 0.000 2.338 30 E HA -0.166 4.188 4.350 0.005 0.000 0.197 30 E C 1.714 178.150 176.600 -0.274 0.000 1.007 30 E CA 1.251 57.512 56.400 -0.232 0.000 0.849 30 E CB -0.227 29.453 29.700 -0.033 0.000 0.774 30 E HN 0.575 nan 8.360 nan 0.000 0.506 31 E N -0.038 119.994 120.200 -0.280 0.000 2.478 31 E HA 0.060 4.414 4.350 0.005 0.000 0.194 31 E C -0.052 176.347 176.600 -0.335 0.000 1.045 31 E CA -0.189 56.069 56.400 -0.238 0.000 0.868 31 E CB 0.228 29.836 29.700 -0.154 0.000 0.885 31 E HN 0.220 nan 8.360 nan 0.000 0.505 32 L N 2.752 123.638 121.223 -0.561 0.000 2.456 32 L HA 0.108 4.451 4.340 0.005 0.000 0.272 32 L C -2.105 174.509 176.870 -0.426 0.000 1.189 32 L CA -1.944 52.495 54.840 -0.667 0.000 0.846 32 L CB -0.110 41.200 42.059 -1.248 0.000 1.111 32 L HN -0.215 nan 8.230 nan 0.000 0.475 33 P HA -0.072 nan 4.420 nan 0.000 0.266 33 P C 0.032 177.258 177.300 -0.123 0.000 1.193 33 P CA -0.117 62.901 63.100 -0.137 0.000 0.770 33 P CB 0.363 32.032 31.700 -0.052 0.000 0.836 34 D N 1.694 122.036 120.400 -0.096 0.000 2.263 34 D HA -0.201 4.442 4.640 0.005 0.000 0.208 34 D C 0.543 176.822 176.300 -0.034 0.000 0.971 34 D CA 1.193 55.147 54.000 -0.077 0.000 0.867 34 D CB -0.454 40.312 40.800 -0.056 0.000 0.929 34 D HN 0.453 nan 8.370 nan 0.000 0.492 35 D N -0.914 119.478 120.400 -0.014 0.000 2.368 35 D HA -0.040 4.603 4.640 0.005 0.000 0.218 35 D C 0.121 176.430 176.300 0.015 0.000 1.112 35 D CA -0.811 53.186 54.000 -0.005 0.000 0.834 35 D CB -1.052 39.738 40.800 -0.016 0.000 0.953 35 D HN 0.282 nan 8.370 nan 0.000 0.505 36 W N 2.218 123.413 121.300 -0.175 0.000 2.190 36 W HA 0.364 5.008 4.660 -0.026 0.000 0.330 36 W C -0.253 176.161 176.519 -0.176 0.000 1.299 36 W CA -0.239 56.987 57.345 -0.198 0.000 1.215 36 W CB 0.863 30.140 29.460 -0.305 0.000 1.147 36 W HN -0.086 nan 8.180 nan 0.000 0.563 37 V N 4.074 123.475 119.914 -0.856 0.000 3.102 37 V HA 0.433 4.556 4.120 0.005 0.000 0.312 37 V C -0.292 175.012 176.094 -1.317 0.000 1.135 37 V CA -1.905 59.945 62.300 -0.750 0.000 1.022 37 V CB 0.627 32.236 31.823 -0.358 0.000 1.056 37 V HN 0.803 nan 8.190 nan 0.000 0.436 38 C N 4.965 123.915 119.300 -0.584 0.000 2.517 38 C HA 0.261 4.724 4.460 0.005 0.000 0.403 38 C C -0.250 174.436 174.990 -0.506 0.000 1.467 38 C CA 0.163 58.973 59.018 -0.346 0.000 1.542 38 C CB 0.107 27.892 27.740 0.075 0.000 2.482 38 C HN 0.894 nan 8.230 nan 0.000 0.610 39 P HA -0.073 nan 4.420 nan 0.000 0.230 39 P C 1.306 178.424 177.300 -0.302 0.000 1.158 39 P CA 1.278 64.121 63.100 -0.429 0.000 0.769 39 P CB 0.022 31.510 31.700 -0.354 0.000 0.807 40 I N 0.028 120.412 120.570 -0.309 0.000 2.512 40 I HA -0.043 4.130 4.170 0.005 0.000 0.247 40 I C 2.518 178.573 176.117 -0.104 0.000 1.094 40 I CA 1.198 62.406 61.300 -0.155 0.000 1.427 40 I CB -1.563 36.388 38.000 -0.080 0.000 1.149 40 I HN 0.137 nan 8.210 nan 0.000 0.438 41 C N -0.459 118.782 119.300 -0.099 0.000 3.228 41 C HA 0.646 5.109 4.460 0.005 0.000 0.290 41 C C 1.717 176.663 174.990 -0.074 0.000 1.301 41 C CA 0.127 59.106 59.018 -0.065 0.000 1.703 41 C CB -0.015 27.702 27.740 -0.038 0.000 2.141 41 C HN 0.700 nan 8.230 nan 0.000 0.656 42 G N 1.143 109.875 108.800 -0.113 0.000 2.157 42 G HA2 0.089 4.052 3.960 0.005 0.000 0.248 42 G HA3 0.089 4.052 3.960 0.005 0.000 0.248 42 G C 0.300 175.158 174.900 -0.070 0.000 0.979 42 G CA 0.314 45.344 45.100 -0.117 0.000 0.650 42 G HN 1.616 nan 8.290 nan 0.000 0.529 43 A N 0.763 123.572 122.820 -0.019 0.000 2.511 43 A HA 0.629 4.952 4.320 0.005 0.000 0.242 43 A C -1.163 176.499 177.584 0.129 0.000 1.069 43 A CA -0.316 51.754 52.037 0.054 0.000 0.763 43 A CB 0.301 19.337 19.000 0.059 0.000 1.001 43 A HN 0.224 nan 8.150 nan 0.000 0.498 44 P HA 0.118 nan 4.420 nan 0.000 0.273 44 P C 0.482 177.985 177.300 0.338 0.000 1.250 44 P CA -0.280 62.914 63.100 0.157 0.000 0.793 44 P CB 0.484 32.248 31.700 0.107 0.000 1.011 45 K N 0.331 120.901 120.400 0.284 0.000 2.211 45 K HA -0.133 4.190 4.320 0.005 0.000 0.204 45 K C 1.905 178.801 176.600 0.493 0.000 1.047 45 K CA 1.895 58.412 56.287 0.384 0.000 0.935 45 K CB -0.527 31.997 32.500 0.041 0.000 0.728 45 K HN 0.515 nan 8.250 nan 0.000 0.452 46 S N 1.082 116.971 115.700 0.314 0.000 2.440 46 S HA -0.116 4.357 4.470 0.005 0.000 0.238 46 S C 1.221 175.992 174.600 0.286 0.000 1.010 46 S CA 0.957 59.314 58.200 0.262 0.000 0.972 46 S CB -0.048 63.249 63.200 0.163 0.000 0.774 46 S HN 0.190 nan 8.310 nan 0.000 0.501 47 E N 0.397 120.801 120.200 0.340 0.000 2.419 47 E HA 0.359 4.712 4.350 0.005 0.000 0.190 47 E C -0.871 175.823 176.600 0.157 0.000 1.040 47 E CA -0.179 56.342 56.400 0.202 0.000 0.900 47 E CB -0.145 29.616 29.700 0.102 0.000 1.054 47 E HN 0.535 nan 8.360 nan 0.000 0.462 48 F N 0.869 120.953 119.950 0.224 0.000 2.425 48 F HA 0.363 4.889 4.527 -0.002 0.000 0.331 48 F C 0.673 176.590 175.800 0.194 0.000 1.085 48 F CA -0.853 57.276 58.000 0.214 0.000 1.028 48 F CB 1.515 40.620 39.000 0.175 0.000 1.177 48 F HN -0.250 nan 8.300 nan 0.000 0.487 49 E N 2.227 122.607 120.200 0.300 0.000 2.272 49 E HA 0.246 4.599 4.350 0.005 0.000 0.269 49 E C -1.229 175.305 176.600 -0.110 0.000 0.877 49 E CA -0.951 55.515 56.400 0.110 0.000 0.755 49 E CB 1.635 31.348 29.700 0.022 0.000 1.192 49 E HN 0.531 nan 8.360 nan 0.000 0.422 50 K N 4.418 124.462 120.400 -0.592 0.000 2.298 50 K HA 0.242 4.565 4.320 0.005 0.000 0.280 50 K C -0.342 175.932 176.600 -0.544 0.000 1.032 50 K CA -0.262 55.334 56.287 -1.152 0.000 0.958 50 K CB 0.552 32.097 32.500 -1.592 0.000 0.978 50 K HN 0.479 nan 8.250 nan 0.000 0.472 51 L N 0.000 120.955 121.223 -0.447 0.000 2.949 51 L HA 0.000 4.343 4.340 0.005 0.000 0.249 51 L CA 0.000 54.695 54.840 -0.242 0.000 0.813 51 L CB 0.000 41.966 42.059 -0.155 0.000 0.961 51 L HN 0.000 nan 8.230 nan 0.000 0.502