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 3a0b_1_K DATA FIRST_RESID 10 DATA SEQUENCE KLPEAYAIFD PLVDVLPVIP VLFFALAFVV QAAVGF 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.602 176.600 0.003 0.000 0.988 10 K CA 0.000 56.292 56.287 0.008 0.000 0.838 10 K CB 0.000 32.501 32.500 0.001 0.000 1.064 11 L N 3.298 124.531 121.223 0.016 0.000 2.281 11 L HA 0.448 4.788 4.340 0.000 0.000 0.285 11 L C -1.871 175.019 176.870 0.034 0.000 1.074 11 L CA -1.885 52.958 54.840 0.004 0.000 0.817 11 L CB 0.814 42.901 42.059 0.048 0.000 1.168 11 L HN 0.063 nan 8.230 nan 0.000 0.434 12 P HA -0.167 nan 4.420 nan 0.000 0.247 12 P C 0.452 177.886 177.300 0.223 0.000 1.115 12 P CA 0.438 63.580 63.100 0.070 0.000 0.799 12 P CB 0.148 31.839 31.700 -0.015 0.000 0.721 13 E N 3.684 123.964 120.200 0.134 0.000 2.813 13 E HA -0.403 3.947 4.350 0.000 0.000 0.233 13 E C 1.879 178.546 176.600 0.113 0.000 0.922 13 E CA 2.682 59.145 56.400 0.105 0.000 1.351 13 E CB -1.393 28.347 29.700 0.067 0.000 1.349 13 E HN 0.582 nan 8.360 nan 0.000 0.485 14 A N -0.055 122.825 122.820 0.100 0.000 2.093 14 A HA -0.215 4.105 4.320 0.000 0.000 0.222 14 A C 1.917 179.448 177.584 -0.089 0.000 1.162 14 A CA 2.051 54.065 52.037 -0.038 0.000 0.655 14 A CB -0.874 18.049 19.000 -0.128 0.000 0.805 14 A HN 0.469 nan 8.150 nan 0.000 0.461 15 Y N -1.362 118.957 120.300 0.031 0.000 2.457 15 Y HA 0.345 4.895 4.550 0.000 0.000 0.263 15 Y C 2.432 178.353 175.900 0.034 0.000 1.164 15 Y CA 0.000 58.165 58.100 0.108 0.000 1.274 15 Y CB -0.147 38.429 38.460 0.193 0.000 1.097 15 Y HN 0.303 nan 8.280 nan 0.000 0.523 16 A N 0.830 123.721 122.820 0.118 0.000 1.917 16 A HA -0.233 4.087 4.320 0.000 0.000 0.219 16 A C 1.930 179.501 177.584 -0.021 0.000 1.182 16 A CA 1.940 54.008 52.037 0.052 0.000 0.633 16 A CB -0.892 18.118 19.000 0.017 0.000 0.819 16 A HN 0.451 nan 8.150 nan 0.000 0.448 17 I N -1.561 118.903 120.570 -0.176 0.000 2.623 17 I HA -0.237 3.933 4.170 0.000 0.000 0.261 17 I C 1.581 177.532 176.117 -0.276 0.000 1.204 17 I CA 1.200 62.312 61.300 -0.314 0.000 1.444 17 I CB -0.390 37.268 38.000 -0.569 0.000 1.094 17 I HN 0.321 nan 8.210 nan 0.000 0.451 18 F N 0.014 120.003 119.950 0.065 0.000 2.678 18 F HA 0.009 4.536 4.527 0.000 0.000 0.291 18 F C 2.292 178.127 175.800 0.057 0.000 1.123 18 F CA 0.169 58.211 58.000 0.069 0.000 1.395 18 F CB -0.813 38.254 39.000 0.112 0.000 1.121 18 F HN 0.251 nan 8.300 nan 0.000 0.592 19 D N 1.823 122.353 120.400 0.217 0.000 2.172 19 D HA -0.220 4.420 4.640 0.000 0.000 0.196 19 D C -0.831 175.533 176.300 0.108 0.000 0.999 19 D CA 1.422 55.500 54.000 0.131 0.000 0.856 19 D CB -1.554 39.296 40.800 0.082 0.000 0.934 19 D HN 0.155 nan 8.370 nan 0.000 0.453 20 P HA -0.146 nan 4.420 nan 0.000 0.218 20 P C 1.754 179.104 177.300 0.084 0.000 1.152 20 P CA 1.058 64.207 63.100 0.081 0.000 0.857 20 P CB -0.109 31.638 31.700 0.079 0.000 0.787 21 L N -1.257 120.037 121.223 0.118 0.000 2.185 21 L HA 0.039 4.379 4.340 0.000 0.000 0.198 21 L C 2.248 179.151 176.870 0.055 0.000 1.079 21 L CA 1.211 56.100 54.840 0.083 0.000 0.780 21 L CB -1.343 40.768 42.059 0.088 0.000 0.955 21 L HN -0.248 nan 8.230 nan 0.000 0.462 22 V N 0.457 120.408 119.914 0.062 0.000 2.428 22 V HA -0.372 3.748 4.120 0.000 0.000 0.255 22 V C 1.944 178.055 176.094 0.028 0.000 1.080 22 V CA 2.489 64.809 62.300 0.034 0.000 1.083 22 V CB -0.614 31.234 31.823 0.040 0.000 0.665 22 V HN 0.615 nan 8.190 nan 0.000 0.461 23 D N -0.656 119.767 120.400 0.037 0.000 2.265 23 D HA -0.101 4.539 4.640 0.000 0.000 0.208 23 D C 1.568 177.879 176.300 0.018 0.000 0.977 23 D CA 1.498 55.514 54.000 0.026 0.000 0.871 23 D CB 0.009 40.827 40.800 0.030 0.000 0.925 23 D HN 0.489 nan 8.370 nan 0.000 0.485 24 V N 0.168 120.094 119.914 0.020 0.000 3.427 24 V HA 0.098 4.218 4.120 0.000 0.000 0.305 24 V C 1.627 177.727 176.094 0.011 0.000 1.412 24 V CA -0.057 62.251 62.300 0.013 0.000 1.086 24 V CB 0.425 32.257 31.823 0.015 0.000 0.964 24 V HN 0.087 nan 8.190 nan 0.000 0.439 25 L N 2.496 123.725 121.223 0.010 0.000 1.943 25 L HA -0.048 4.292 4.340 0.000 0.000 0.215 25 L C 0.566 177.439 176.870 0.006 0.000 1.074 25 L CA 2.785 57.629 54.840 0.006 0.000 0.759 25 L CB -1.302 40.757 42.059 -0.001 0.000 0.888 25 L HN 0.278 nan 8.230 nan 0.000 0.433 26 P HA -0.216 nan 4.420 nan 0.000 0.216 26 P C 1.766 179.067 177.300 0.002 0.000 1.154 26 P CA 1.636 64.735 63.100 -0.002 0.000 0.865 26 P CB -0.305 31.391 31.700 -0.006 0.000 0.789 27 V N -0.169 119.746 119.914 0.001 0.000 3.467 27 V HA -0.157 3.963 4.120 0.000 0.000 0.275 27 V C 2.186 178.284 176.094 0.006 0.000 1.230 27 V CA 0.584 62.882 62.300 -0.004 0.000 1.196 27 V CB -1.734 30.084 31.823 -0.008 0.000 0.884 27 V HN -0.035 nan 8.190 nan 0.000 0.548 28 I N 0.682 121.268 120.570 0.026 0.000 2.315 28 I HA -0.061 4.109 4.170 0.000 0.000 0.248 28 I C -0.183 176.002 176.117 0.114 0.000 1.117 28 I CA 1.321 62.664 61.300 0.071 0.000 1.404 28 I CB -0.494 37.562 38.000 0.094 0.000 1.071 28 I HN 0.379 nan 8.210 nan 0.000 0.419 29 P HA -0.129 nan 4.420 nan 0.000 0.217 29 P C 2.044 179.381 177.300 0.062 0.000 1.150 29 P CA 1.179 64.319 63.100 0.067 0.000 0.832 29 P CB 0.055 31.761 31.700 0.011 0.000 0.787 30 V N -0.624 119.281 119.914 -0.015 0.000 2.407 30 V HA -0.232 3.888 4.120 0.000 0.000 0.248 30 V C 2.347 178.325 176.094 -0.194 0.000 1.055 30 V CA 1.684 63.905 62.300 -0.132 0.000 1.049 30 V CB -1.181 30.557 31.823 -0.141 0.000 0.662 30 V HN 0.032 nan 8.190 nan 0.000 0.455 31 L N -1.743 119.437 121.223 -0.070 0.000 2.083 31 L HA -0.167 4.173 4.340 0.000 0.000 0.209 31 L C 2.271 179.123 176.870 -0.031 0.000 1.083 31 L CA 1.769 56.564 54.840 -0.075 0.000 0.752 31 L CB -0.767 41.277 42.059 -0.024 0.000 0.899 31 L HN 0.200 nan 8.230 nan 0.000 0.433 32 F N -0.099 119.828 119.950 -0.038 0.000 2.095 32 F HA -0.289 4.238 4.527 -0.000 0.000 0.298 32 F C 2.441 178.330 175.800 0.147 0.000 1.104 32 F CA 1.759 59.785 58.000 0.043 0.000 1.232 32 F CB -0.402 38.629 39.000 0.051 0.000 0.987 32 F HN 0.174 nan 8.300 nan 0.000 0.475 33 F N 0.782 120.856 119.950 0.206 0.000 2.234 33 F HA 0.012 4.539 4.527 0.000 0.000 0.299 33 F C 1.951 177.801 175.800 0.084 0.000 1.087 33 F CA 0.875 58.958 58.000 0.138 0.000 1.340 33 F CB -1.589 37.458 39.000 0.079 0.000 1.031 33 F HN -0.087 nan 8.300 nan 0.000 0.500 34 A N 0.746 123.518 122.820 -0.080 0.000 2.066 34 A HA -0.004 4.316 4.320 0.000 0.000 0.218 34 A C 2.137 179.792 177.584 0.118 0.000 1.157 34 A CA 1.351 53.289 52.037 -0.164 0.000 0.670 34 A CB -1.034 17.741 19.000 -0.375 0.000 0.804 34 A HN 0.502 nan 8.150 nan 0.000 0.453 35 L N -0.479 120.796 121.223 0.087 0.000 2.068 35 L HA 0.196 4.536 4.340 0.000 0.000 0.204 35 L C 2.461 179.420 176.870 0.148 0.000 1.076 35 L CA 1.895 56.754 54.840 0.032 0.000 0.753 35 L CB -0.787 41.153 42.059 -0.198 0.000 0.910 35 L HN 0.263 nan 8.230 nan 0.000 0.439 36 A N -1.420 121.535 122.820 0.225 0.000 2.285 36 A HA -0.223 4.097 4.320 0.000 0.000 0.214 36 A C 1.985 179.744 177.584 0.292 0.000 1.188 36 A CA 1.849 54.029 52.037 0.238 0.000 0.707 36 A CB -1.070 18.095 19.000 0.275 0.000 0.771 36 A HN 0.567 nan 8.150 nan 0.000 0.488 37 F N -1.278 118.761 119.950 0.148 0.000 2.383 37 F HA -0.021 4.506 4.527 -0.000 0.000 0.287 37 F C 2.223 178.102 175.800 0.132 0.000 1.069 37 F CA 0.924 59.029 58.000 0.176 0.000 1.402 37 F CB 0.138 39.265 39.000 0.213 0.000 1.116 37 F HN 0.055 nan 8.300 nan 0.000 0.549 38 V N -0.293 119.767 119.914 0.243 0.000 2.231 38 V HA -0.346 3.774 4.120 0.000 0.000 0.250 38 V C 2.203 178.320 176.094 0.040 0.000 1.058 38 V CA 1.892 64.261 62.300 0.115 0.000 1.022 38 V CB -1.457 30.401 31.823 0.058 0.000 0.640 38 V HN 0.162 nan 8.190 nan 0.000 0.445 39 V N -0.420 119.509 119.914 0.026 0.000 2.220 39 V HA -0.334 3.786 4.120 0.000 0.000 0.250 39 V C 2.700 178.749 176.094 -0.074 0.000 1.056 39 V CA 2.348 64.636 62.300 -0.021 0.000 1.016 39 V CB -0.909 30.912 31.823 -0.004 0.000 0.639 39 V HN 0.518 nan 8.190 nan 0.000 0.446 40 Q N -0.478 119.288 119.800 -0.057 0.000 2.268 40 Q HA -0.243 4.097 4.340 0.000 0.000 0.210 40 Q C 2.278 177.969 176.000 -0.516 0.000 0.988 40 Q CA 2.095 57.830 55.803 -0.113 0.000 0.883 40 Q CB -0.700 28.080 28.738 0.070 0.000 0.911 40 Q HN 0.736 nan 8.270 nan 0.000 0.430 41 A N 0.142 122.680 122.820 -0.471 0.000 1.970 41 A HA 0.127 4.447 4.320 0.000 0.000 0.216 41 A C 2.202 179.533 177.584 -0.423 0.000 1.170 41 A CA 1.181 52.801 52.037 -0.696 0.000 0.645 41 A CB -0.351 18.492 19.000 -0.262 0.000 0.816 41 A HN 0.323 nan 8.150 nan 0.000 0.447 42 A N -0.645 122.029 122.820 -0.244 0.000 2.121 42 A HA 0.157 4.477 4.320 0.000 0.000 0.218 42 A C 1.462 178.942 177.584 -0.172 0.000 1.154 42 A CA 1.593 53.534 52.037 -0.160 0.000 0.679 42 A CB -0.290 18.651 19.000 -0.098 0.000 0.795 42 A HN 0.464 nan 8.150 nan 0.000 0.458 43 V N -1.317 118.455 119.914 -0.236 0.000 3.319 43 V HA 0.310 4.430 4.120 0.000 0.000 0.317 43 V C 1.658 177.595 176.094 -0.261 0.000 1.411 43 V CA 0.369 62.554 62.300 -0.192 0.000 1.112 43 V CB -0.569 31.177 31.823 -0.129 0.000 1.031 43 V HN 0.808 nan 8.190 nan 0.000 0.448 44 G N 1.159 109.699 108.800 -0.434 0.000 2.225 44 G HA2 -0.366 3.594 3.960 0.000 0.000 0.272 44 G HA3 -0.366 3.594 3.960 0.000 0.000 0.272 44 G C 0.308 174.990 174.900 -0.362 0.000 0.996 44 G CA 0.699 45.518 45.100 -0.468 0.000 0.710 44 G HN 0.540 nan 8.290 nan 0.000 0.522 45 F N 0.000 119.909 119.950 -0.068 0.000 2.286 45 F HA 0.000 4.527 4.527 0.000 0.000 0.279 45 F CA 0.000 57.952 58.000 -0.080 0.000 1.383 45 F CB 0.000 38.945 39.000 -0.092 0.000 1.145 45 F HN 0.000 nan 8.300 nan 0.000 0.574