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 2q1k_1_D DATA FIRST_RESID 14 DATA SEQUENCE PVFARELHAQ LVQALGDVKR RLLRGGTQQQ YQQWQQEADA IEAGXNIIEK DATA SEQUENCE IK 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.277 177.300 -0.039 0.000 1.155 14 P CA 0.000 63.106 63.100 0.010 0.000 0.800 14 P CB 0.000 31.693 31.700 -0.011 0.000 0.726 15 V N -1.551 118.262 119.914 -0.168 0.000 2.252 15 V HA -0.283 3.837 4.120 0.000 0.000 0.249 15 V C 2.069 178.043 176.094 -0.200 0.000 1.056 15 V CA 1.859 64.002 62.300 -0.263 0.000 1.022 15 V CB -1.487 30.041 31.823 -0.491 0.000 0.641 15 V HN -0.001 nan 8.190 nan 0.000 0.445 16 F N 2.107 122.066 119.950 0.015 0.000 2.025 16 F HA -0.046 4.481 4.527 -0.000 0.000 0.297 16 F C 2.876 178.692 175.800 0.027 0.000 1.132 16 F CA 2.123 60.134 58.000 0.019 0.000 1.191 16 F CB -1.593 37.416 39.000 0.015 0.000 0.963 16 F HN 0.247 nan 8.300 nan 0.000 0.481 17 A N -0.291 122.661 122.820 0.219 0.000 1.902 17 A HA -0.212 4.108 4.320 0.000 0.000 0.217 17 A C 2.362 180.014 177.584 0.113 0.000 1.181 17 A CA 1.790 53.911 52.037 0.140 0.000 0.623 17 A CB -0.845 18.216 19.000 0.102 0.000 0.818 17 A HN 0.353 nan 8.150 nan 0.000 0.443 18 R N -0.453 120.089 120.500 0.071 0.000 2.148 18 R HA -0.111 4.229 4.340 0.000 0.000 0.227 18 R C 2.033 178.378 176.300 0.076 0.000 1.103 18 R CA 1.617 57.747 56.100 0.049 0.000 0.983 18 R CB -0.154 30.147 30.300 0.003 0.000 0.874 18 R HN 0.734 nan 8.270 nan 0.000 0.451 19 E N -0.062 120.178 120.200 0.066 0.000 2.190 19 E HA -0.121 4.229 4.350 0.000 0.000 0.191 19 E C 1.831 178.483 176.600 0.087 0.000 0.978 19 E CA 0.191 56.628 56.400 0.061 0.000 0.839 19 E CB 0.128 29.849 29.700 0.034 0.000 0.787 19 E HN 0.176 nan 8.360 nan 0.000 0.473 20 L N 1.359 122.650 121.223 0.113 0.000 2.056 20 L HA -0.164 4.176 4.340 0.000 0.000 0.207 20 L C 2.235 179.162 176.870 0.094 0.000 1.078 20 L CA 1.943 56.844 54.840 0.101 0.000 0.749 20 L CB -0.962 41.163 42.059 0.110 0.000 0.901 20 L HN 0.301 nan 8.230 nan 0.000 0.433 21 H N -0.276 118.816 119.070 0.036 0.000 2.319 21 H HA -0.141 4.415 4.556 0.000 0.000 0.299 21 H C 1.914 177.256 175.328 0.024 0.000 1.092 21 H CA 1.711 57.776 56.048 0.028 0.000 1.302 21 H CB 0.254 30.030 29.762 0.023 0.000 1.373 21 H HN 0.443 nan 8.280 nan 0.000 0.497 22 A N 0.698 123.588 122.820 0.115 0.000 1.908 22 A HA -0.233 4.087 4.320 0.000 0.000 0.218 22 A C 2.421 180.006 177.584 0.002 0.000 1.181 22 A CA 1.912 53.984 52.037 0.058 0.000 0.627 22 A CB -0.620 18.421 19.000 0.070 0.000 0.818 22 A HN 0.448 nan 8.150 nan 0.000 0.445 23 Q N 0.048 119.855 119.800 0.011 0.000 2.020 23 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 23 Q C 1.905 177.893 176.000 -0.019 0.000 0.982 23 Q CA 1.816 57.622 55.803 0.006 0.000 0.838 23 Q CB -0.586 28.165 28.738 0.022 0.000 0.899 23 Q HN 0.643 nan 8.270 nan 0.000 0.423 24 L N -0.769 120.425 121.223 -0.048 0.000 2.083 24 L HA -0.167 4.174 4.340 0.000 0.000 0.209 24 L C 2.281 179.089 176.870 -0.103 0.000 1.083 24 L CA 0.891 55.686 54.840 -0.075 0.000 0.752 24 L CB -0.415 41.579 42.059 -0.108 0.000 0.899 24 L HN 0.126 nan 8.230 nan 0.000 0.433 25 V N -0.558 119.264 119.914 -0.153 0.000 2.515 25 V HA -0.223 3.897 4.120 0.000 0.000 0.250 25 V C 2.411 178.477 176.094 -0.047 0.000 1.058 25 V CA 1.315 63.541 62.300 -0.123 0.000 1.064 25 V CB -0.308 31.434 31.823 -0.134 0.000 0.675 25 V HN 0.511 nan 8.190 nan 0.000 0.461 26 Q N -0.334 119.450 119.800 -0.027 0.000 2.245 26 Q HA 0.076 4.416 4.340 0.000 0.000 0.201 26 Q C 2.352 178.353 176.000 0.001 0.000 0.955 26 Q CA 1.368 57.167 55.803 -0.007 0.000 0.870 26 Q CB -0.570 28.169 28.738 0.001 0.000 0.945 26 Q HN 0.618 nan 8.270 nan 0.000 0.461 27 A N 1.180 124.000 122.820 -0.001 0.000 1.933 27 A HA -0.095 4.225 4.320 0.000 0.000 0.218 27 A C 2.143 179.747 177.584 0.032 0.000 1.175 27 A CA 0.854 52.904 52.037 0.021 0.000 0.628 27 A CB -0.614 18.395 19.000 0.015 0.000 0.814 27 A HN 0.299 nan 8.150 nan 0.000 0.444 28 L N -0.858 120.371 121.223 0.009 0.000 2.156 28 L HA -0.087 4.253 4.340 0.000 0.000 0.208 28 L C 2.694 179.572 176.870 0.013 0.000 1.095 28 L CA 1.020 55.871 54.840 0.017 0.000 0.770 28 L CB -0.744 41.312 42.059 -0.006 0.000 0.914 28 L HN 0.521 nan 8.230 nan 0.000 0.439 29 G N -0.160 108.641 108.800 0.001 0.000 2.459 29 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 29 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 29 G C 1.126 176.020 174.900 -0.011 0.000 1.183 29 G CA 0.928 46.024 45.100 -0.006 0.000 0.776 29 G HN 0.317 nan 8.290 nan 0.000 0.552 30 D N 0.159 120.561 120.400 0.003 0.000 2.116 30 D HA -0.114 4.527 4.640 0.000 0.000 0.193 30 D C 2.768 179.043 176.300 -0.042 0.000 0.998 30 D CA 1.077 55.072 54.000 -0.008 0.000 0.836 30 D CB -0.507 40.314 40.800 0.035 0.000 0.951 30 D HN 0.199 nan 8.370 nan 0.000 0.449 31 V N 1.121 121.051 119.914 0.028 0.000 2.343 31 V HA -0.218 3.902 4.120 0.000 0.000 0.247 31 V C 2.338 178.399 176.094 -0.055 0.000 1.051 31 V CA 1.515 63.838 62.300 0.039 0.000 1.036 31 V CB -0.323 31.620 31.823 0.200 0.000 0.654 31 V HN 0.174 nan 8.190 nan 0.000 0.451 32 K N -0.499 119.883 120.400 -0.030 0.000 2.280 32 K HA -0.158 4.162 4.320 0.000 0.000 0.202 32 K C 2.340 178.893 176.600 -0.077 0.000 1.047 32 K CA 1.057 57.316 56.287 -0.046 0.000 0.942 32 K CB -0.141 32.342 32.500 -0.027 0.000 0.739 32 K HN 0.305 nan 8.250 nan 0.000 0.457 33 R N 0.637 121.081 120.500 -0.093 0.000 2.127 33 R HA -0.059 4.281 4.340 0.000 0.000 0.217 33 R C 2.249 178.456 176.300 -0.156 0.000 1.074 33 R CA 0.807 56.846 56.100 -0.101 0.000 0.991 33 R CB 0.114 30.364 30.300 -0.084 0.000 0.895 33 R HN -0.078 nan 8.270 nan 0.000 0.450 34 R N 0.838 121.182 120.500 -0.260 0.000 2.066 34 R HA -0.023 4.317 4.340 0.000 0.000 0.232 34 R C 1.870 178.000 176.300 -0.283 0.000 1.131 34 R CA 1.509 57.357 56.100 -0.420 0.000 0.955 34 R CB -0.713 29.017 30.300 -0.949 0.000 0.851 34 R HN 0.230 nan 8.270 nan 0.000 0.432 35 L N 0.540 121.641 121.223 -0.205 0.000 2.447 35 L HA -0.095 4.245 4.340 0.000 0.000 0.225 35 L C 1.722 178.555 176.870 -0.062 0.000 1.148 35 L CA 0.669 55.451 54.840 -0.096 0.000 0.808 35 L CB -0.339 41.643 42.059 -0.129 0.000 0.928 35 L HN 0.232 nan 8.230 nan 0.000 0.448 36 L N -0.754 120.428 121.223 -0.068 0.000 2.591 36 L HA 0.018 4.358 4.340 0.000 0.000 0.228 36 L C 1.733 178.593 176.870 -0.017 0.000 1.133 36 L CA 0.315 55.129 54.840 -0.043 0.000 0.880 36 L CB -0.001 42.027 42.059 -0.051 0.000 1.033 36 L HN 0.163 nan 8.230 nan 0.000 0.450 37 R N -0.271 120.221 120.500 -0.012 0.000 2.509 37 R HA 0.278 4.618 4.340 0.000 0.000 0.300 37 R C 0.395 176.710 176.300 0.024 0.000 0.985 37 R CA 0.240 56.333 56.100 -0.011 0.000 1.092 37 R CB 0.888 31.155 30.300 -0.056 0.000 1.237 37 R HN 0.197 nan 8.270 nan 0.000 0.546 38 G N -0.215 108.659 108.800 0.122 0.000 2.825 38 G HA2 0.080 4.041 3.960 0.000 0.000 0.686 38 G HA3 0.080 4.041 3.960 0.000 0.000 0.686 38 G C -0.083 174.762 174.900 -0.090 0.000 1.362 38 G CA -0.458 44.716 45.100 0.124 0.000 0.975 38 G HN 0.527 nan 8.290 nan 0.000 0.594 39 G N -0.033 108.557 108.800 -0.350 0.000 2.342 39 G HA2 0.964 4.924 3.960 0.000 0.000 0.297 39 G HA3 0.964 4.924 3.960 0.000 0.000 0.297 39 G C -0.023 174.504 174.900 -0.622 0.000 1.313 39 G CA 0.669 45.471 45.100 -0.497 0.000 0.830 39 G HN 2.272 nan 8.290 nan 0.000 0.506 40 T N -1.563 112.752 114.554 -0.398 0.000 2.816 40 T HA 0.337 4.687 4.350 0.000 0.000 0.282 40 T C 1.156 175.737 174.700 -0.199 0.000 0.993 40 T CA -0.067 61.900 62.100 -0.222 0.000 0.994 40 T CB 1.375 70.181 68.868 -0.103 0.000 1.025 40 T HN 0.353 nan 8.240 nan 0.000 0.529 41 Q N -0.063 119.734 119.800 -0.005 0.000 2.181 41 Q HA -0.185 4.155 4.340 0.000 0.000 0.205 41 Q C 2.256 178.308 176.000 0.087 0.000 0.980 41 Q CA 1.934 57.801 55.803 0.107 0.000 0.862 41 Q CB -0.537 28.252 28.738 0.085 0.000 0.905 41 Q HN 0.913 nan 8.270 nan 0.000 0.429 42 Q N 0.875 120.689 119.800 0.023 0.000 1.993 42 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 42 Q C 1.935 177.959 176.000 0.040 0.000 0.984 42 Q CA 2.006 57.822 55.803 0.022 0.000 0.837 42 Q CB -0.151 28.586 28.738 -0.003 0.000 0.902 42 Q HN 0.422 nan 8.270 nan 0.000 0.423 43 Q N -1.203 118.601 119.800 0.008 0.000 2.135 43 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 43 Q C 1.883 178.074 176.000 0.319 0.000 0.981 43 Q CA 1.513 57.377 55.803 0.101 0.000 0.856 43 Q CB -0.248 28.494 28.738 0.008 0.000 0.902 43 Q HN 0.467 nan 8.270 nan 0.000 0.425 44 Y N 0.979 121.400 120.300 0.201 0.000 2.293 44 Y HA -0.169 4.381 4.550 0.001 0.000 0.291 44 Y C 2.388 178.381 175.900 0.154 0.000 1.137 44 Y CA 0.940 59.155 58.100 0.192 0.000 1.202 44 Y CB -0.525 37.997 38.460 0.103 0.000 0.990 44 Y HN 0.197 nan 8.280 nan 0.000 0.537 45 Q N 0.099 120.051 119.800 0.254 0.000 2.046 45 Q HA -0.234 4.107 4.340 0.000 0.000 0.200 45 Q C 2.091 178.145 176.000 0.089 0.000 0.975 45 Q CA 1.730 57.615 55.803 0.138 0.000 0.836 45 Q CB -0.045 28.743 28.738 0.083 0.000 0.896 45 Q HN 0.530 nan 8.270 nan 0.000 0.428 46 Q N -0.699 119.122 119.800 0.035 0.000 2.077 46 Q HA -0.218 4.122 4.340 0.000 0.000 0.206 46 Q C 1.664 177.561 176.000 -0.173 0.000 0.989 46 Q CA 1.940 57.672 55.803 -0.119 0.000 0.853 46 Q CB -0.234 28.359 28.738 -0.242 0.000 0.907 46 Q HN 0.518 nan 8.270 nan 0.000 0.418 47 W N 0.380 121.720 121.300 0.066 0.000 2.425 47 W HA -0.126 4.534 4.660 -0.000 0.000 0.277 47 W C 2.320 178.866 176.519 0.045 0.000 1.231 47 W CA 0.576 57.959 57.345 0.062 0.000 1.248 47 W CB 0.090 29.610 29.460 0.099 0.000 1.117 47 W HN 0.195 nan 8.180 nan 0.000 0.568 48 Q N -0.031 119.903 119.800 0.223 0.000 2.187 48 Q HA -0.156 4.184 4.340 0.000 0.000 0.199 48 Q C 2.151 178.193 176.000 0.071 0.000 0.957 48 Q CA 1.351 57.232 55.803 0.130 0.000 0.857 48 Q CB -0.283 28.514 28.738 0.098 0.000 0.929 48 Q HN 0.316 nan 8.270 nan 0.000 0.453 49 Q N -0.296 119.527 119.800 0.038 0.000 2.084 49 Q HA -0.239 4.102 4.340 0.000 0.000 0.202 49 Q C 1.727 177.720 176.000 -0.012 0.000 0.978 49 Q CA 1.590 57.392 55.803 -0.003 0.000 0.844 49 Q CB 0.031 28.747 28.738 -0.037 0.000 0.898 49 Q HN 0.268 nan 8.270 nan 0.000 0.426 50 E N 0.268 120.452 120.200 -0.028 0.000 2.038 50 E HA -0.201 4.150 4.350 0.000 0.000 0.195 50 E C 1.675 178.298 176.600 0.039 0.000 1.000 50 E CA 1.712 58.097 56.400 -0.025 0.000 0.803 50 E CB -0.390 29.280 29.700 -0.051 0.000 0.750 50 E HN 0.382 nan 8.360 nan 0.000 0.448 51 A N 0.710 123.582 122.820 0.088 0.000 1.978 51 A HA -0.228 4.092 4.320 0.000 0.000 0.220 51 A C 1.960 179.567 177.584 0.040 0.000 1.170 51 A CA 1.968 54.050 52.037 0.076 0.000 0.636 51 A CB -0.735 18.317 19.000 0.087 0.000 0.810 51 A HN 0.339 nan 8.150 nan 0.000 0.448 52 D N -0.139 120.279 120.400 0.031 0.000 2.144 52 D HA -0.023 4.618 4.640 0.000 0.000 0.200 52 D C 2.299 178.605 176.300 0.010 0.000 0.978 52 D CA 1.335 55.346 54.000 0.018 0.000 0.833 52 D CB -0.299 40.510 40.800 0.014 0.000 0.961 52 D HN 0.428 nan 8.370 nan 0.000 0.470 53 A N 1.294 124.117 122.820 0.005 0.000 1.845 53 A HA -0.156 4.164 4.320 0.000 0.000 0.215 53 A C 2.375 179.961 177.584 0.003 0.000 1.195 53 A CA 0.979 53.016 52.037 -0.001 0.000 0.616 53 A CB -0.881 18.113 19.000 -0.010 0.000 0.832 53 A HN 0.193 nan 8.150 nan 0.000 0.443 54 I N -0.441 120.134 120.570 0.007 0.000 2.315 54 I HA -0.308 3.862 4.170 0.000 0.000 0.251 54 I C 2.415 178.530 176.117 -0.003 0.000 1.125 54 I CA 1.809 63.110 61.300 0.003 0.000 1.392 54 I CB -0.451 37.555 38.000 0.010 0.000 1.065 54 I HN 0.470 nan 8.210 nan 0.000 0.424 55 E N 0.562 120.765 120.200 0.005 0.000 2.158 55 E HA -0.085 4.265 4.350 0.000 0.000 0.191 55 E C 2.348 178.956 176.600 0.013 0.000 0.982 55 E CA 0.875 57.280 56.400 0.008 0.000 0.823 55 E CB -0.030 29.678 29.700 0.013 0.000 0.766 55 E HN 0.502 nan 8.360 nan 0.000 0.468 56 A N 1.484 124.311 122.820 0.011 0.000 1.930 56 A HA 0.023 4.344 4.320 0.000 0.000 0.217 56 A C 1.625 179.219 177.584 0.016 0.000 1.175 56 A CA 1.082 53.127 52.037 0.013 0.000 0.627 56 A CB -0.891 18.113 19.000 0.008 0.000 0.815 56 A HN 0.280 nan 8.150 nan 0.000 0.443 60 I N 1.674 122.268 120.570 0.039 0.000 2.179 60 I HA -0.158 4.012 4.170 0.000 0.000 0.242 60 I C 1.432 177.575 176.117 0.044 0.000 1.088 60 I CA 0.987 62.308 61.300 0.034 0.000 1.357 60 I CB -0.312 37.703 38.000 0.026 0.000 1.051 60 I HN 0.209 nan 8.210 nan 0.000 0.409 61 I N 0.936 121.544 120.570 0.063 0.000 2.800 61 I HA -0.209 3.961 4.170 0.000 0.000 0.266 61 I C 2.377 178.533 176.117 0.065 0.000 1.249 61 I CA 1.429 62.776 61.300 0.079 0.000 1.458 61 I CB -1.030 37.046 38.000 0.126 0.000 1.093 61 I HN 0.346 nan 8.210 nan 0.000 0.466 62 E N 0.607 120.841 120.200 0.057 0.000 2.057 62 E HA -0.148 4.203 4.350 0.000 0.000 0.190 62 E C 2.013 178.626 176.600 0.021 0.000 0.969 62 E CA 0.499 56.917 56.400 0.030 0.000 0.812 62 E CB -0.286 29.434 29.700 0.034 0.000 0.777 62 E HN 0.204 nan 8.360 nan 0.000 0.455 63 K N 1.653 122.068 120.400 0.024 0.000 2.228 63 K HA -0.119 4.201 4.320 0.000 0.000 0.205 63 K C 1.864 178.474 176.600 0.017 0.000 1.045 63 K CA 0.989 57.287 56.287 0.018 0.000 0.931 63 K CB -0.456 32.055 32.500 0.018 0.000 0.727 63 K HN 0.101 nan 8.250 nan 0.000 0.458 64 I N 0.012 120.596 120.570 0.022 0.000 2.188 64 I HA -0.152 4.019 4.170 0.000 0.000 0.237 64 I C 1.683 177.812 176.117 0.020 0.000 1.073 64 I CA 0.553 61.866 61.300 0.022 0.000 1.359 64 I CB -0.273 37.746 38.000 0.031 0.000 1.083 64 I HN 0.159 nan 8.210 nan 0.000 0.412 65 K N 0.000 120.412 120.400 0.020 0.000 2.780 65 K HA 0.000 4.320 4.320 0.000 0.000 0.191 65 K CA 0.000 56.294 56.287 0.012 0.000 0.838 65 K CB 0.000 32.501 32.500 0.002 0.000 1.064 65 K HN 0.000 nan 8.250 nan 0.000 0.543