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 1a1u_1_C DATA FIRST_RESID 26 DATA SEQUENCE EYFTLQIRGR ERFEKIREYN EALELKDAQ 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 26 E HA 0.000 4.168 4.350 -0.303 0.000 0.291 26 E C 0.000 176.237 176.600 -0.605 0.000 1.382 26 E CA 0.000 56.172 56.400 -0.379 0.000 0.976 26 E CB 0.000 29.577 29.700 -0.206 0.000 0.812 27 Y N 0.635 120.750 120.300 -0.308 0.000 2.144 27 Y HA -0.007 4.100 4.550 -0.739 0.000 0.272 27 Y C 0.182 175.251 175.900 -1.385 0.000 1.092 27 Y CA 0.749 58.454 58.100 -0.657 0.000 1.080 27 Y CB 0.723 39.116 38.460 -0.112 0.000 1.003 27 Y HN -0.105 8.105 8.280 -0.117 0.000 0.477 28 F N -4.298 115.764 119.950 0.187 0.000 2.703 28 F HA 0.065 4.634 4.527 0.070 0.000 0.308 28 F C -1.736 174.118 175.800 0.090 0.000 1.126 28 F CA -0.717 57.346 58.000 0.105 0.000 0.959 28 F CB 1.456 40.515 39.000 0.097 0.000 1.297 28 F HN -0.692 7.700 8.300 0.153 0.000 0.441 29 T N 2.045 116.729 114.554 0.216 0.000 3.047 29 T HA 0.137 4.590 4.350 0.172 0.000 0.340 29 T C -1.240 173.530 174.700 0.117 0.000 1.421 29 T CA -0.022 62.165 62.100 0.145 0.000 1.090 29 T CB 0.995 69.911 68.868 0.079 0.000 1.292 29 T HN -0.039 8.323 8.240 0.203 0.000 0.480 30 L N 5.374 126.665 121.223 0.112 0.000 2.282 30 L HA 0.167 4.562 4.340 0.092 0.000 0.287 30 L C -0.639 176.258 176.870 0.046 0.000 1.075 30 L CA -0.375 54.523 54.840 0.096 0.000 0.839 30 L CB 0.359 42.498 42.059 0.133 0.000 1.219 30 L HN 0.270 8.573 8.230 0.122 0.000 0.434 31 Q N 4.393 124.204 119.800 0.018 0.000 2.443 31 Q HA -0.096 4.201 4.340 -0.072 0.000 0.232 31 Q C -0.240 175.745 176.000 -0.025 0.000 1.026 31 Q CA 0.635 56.420 55.803 -0.030 0.000 0.924 31 Q CB 0.921 29.642 28.738 -0.028 0.000 1.256 31 Q HN 0.229 8.520 8.270 0.035 0.000 0.519 32 I N -1.192 119.342 120.570 -0.060 0.000 3.664 32 I HA 0.127 4.289 4.170 -0.013 0.000 0.251 32 I C -0.934 175.164 176.117 -0.031 0.000 1.134 32 I CA -0.184 61.096 61.300 -0.034 0.000 1.520 32 I CB 0.379 38.373 38.000 -0.010 0.000 1.638 32 I HN 0.181 8.329 8.210 -0.103 0.000 0.431 33 R N -0.677 119.789 120.500 -0.056 0.000 1.924 33 R HA -0.261 4.043 4.340 -0.060 0.000 0.385 33 R C -1.700 174.587 176.300 -0.021 0.000 1.107 33 R CA 0.114 56.189 56.100 -0.042 0.000 0.712 33 R CB -0.565 29.719 30.300 -0.028 0.000 2.408 33 R HN 0.068 8.280 8.270 -0.097 0.000 0.483 34 G N 1.369 110.156 108.800 -0.023 0.000 2.592 34 G HA2 -0.144 3.813 3.960 -0.005 0.000 0.685 34 G HA3 -0.144 3.818 3.960 0.004 0.000 0.685 34 G C -1.203 173.709 174.900 0.020 0.000 1.278 34 G CA -0.763 44.336 45.100 -0.001 0.000 0.822 34 G HN -0.288 7.976 8.290 -0.043 0.000 0.652 35 R N 1.190 121.707 120.500 0.028 0.000 2.075 35 R HA -0.317 4.067 4.340 0.074 0.000 0.230 35 R C 1.773 178.119 176.300 0.078 0.000 1.140 35 R CA 2.919 59.053 56.100 0.056 0.000 0.928 35 R CB -0.070 30.254 30.300 0.040 0.000 0.834 35 R HN 0.362 8.642 8.270 0.017 0.000 0.429 36 E N -1.096 119.131 120.200 0.046 0.000 2.187 36 E HA -0.265 4.104 4.350 0.032 0.000 0.199 36 E C 2.396 179.021 176.600 0.042 0.000 1.004 36 E CA 3.584 60.006 56.400 0.036 0.000 0.813 36 E CB -0.584 29.130 29.700 0.023 0.000 0.736 36 E HN 0.397 8.777 8.360 0.034 0.000 0.468 37 R N -2.084 118.446 120.500 0.050 0.000 2.073 37 R HA -0.262 4.095 4.340 0.028 0.000 0.234 37 R C 2.346 178.706 176.300 0.100 0.000 1.134 37 R CA 3.077 59.207 56.100 0.049 0.000 0.952 37 R CB -0.424 29.894 30.300 0.030 0.000 0.850 37 R HN 0.154 8.360 8.270 0.046 0.092 0.433 38 F N 0.892 120.803 119.950 -0.065 0.000 2.134 38 F HA -0.291 4.166 4.527 -0.117 0.000 0.299 38 F C 1.494 177.241 175.800 -0.088 0.000 1.097 38 F CA 1.173 59.122 58.000 -0.085 0.000 1.264 38 F CB -0.294 38.672 39.000 -0.057 0.000 1.001 38 F HN -0.156 8.178 8.300 0.207 0.090 0.479 39 E N -0.479 119.741 120.200 0.033 0.000 2.070 39 E HA -0.517 3.729 4.350 -0.174 0.000 0.197 39 E C 2.335 178.881 176.600 -0.091 0.000 1.004 39 E CA 3.345 59.697 56.400 -0.080 0.000 0.805 39 E CB -0.173 29.518 29.700 -0.015 0.000 0.744 39 E HN -0.420 8.018 8.360 0.130 0.000 0.451 40 K N -2.974 117.401 120.400 -0.042 0.000 2.127 40 K HA -0.242 4.071 4.320 -0.012 0.000 0.208 40 K C 2.398 178.950 176.600 -0.080 0.000 1.047 40 K CA 2.970 59.237 56.287 -0.033 0.000 0.927 40 K CB -0.234 32.261 32.500 -0.009 0.000 0.716 40 K HN -0.036 8.102 8.250 -0.008 0.107 0.450 41 I N -2.140 118.303 120.570 -0.210 0.000 2.617 41 I HA -0.262 3.477 4.170 -0.718 0.000 0.256 41 I C 1.940 177.893 176.117 -0.272 0.000 1.167 41 I CA 1.212 62.206 61.300 -0.510 0.000 1.469 41 I CB -1.116 36.516 38.000 -0.614 0.000 1.098 41 I HN -0.253 7.709 8.210 -0.154 0.155 0.436 42 R N -0.606 119.748 120.500 -0.242 0.000 2.081 42 R HA -0.304 3.933 4.340 -0.171 0.000 0.235 42 R C 2.658 178.942 176.300 -0.027 0.000 1.131 42 R CA 2.588 58.586 56.100 -0.169 0.000 0.960 42 R CB -1.076 29.085 30.300 -0.232 0.000 0.856 42 R HN 0.108 8.057 8.270 -0.265 0.163 0.436 43 E N -0.687 119.509 120.200 -0.006 0.000 2.106 43 E HA -0.274 4.088 4.350 0.021 0.000 0.192 43 E C 2.315 178.986 176.600 0.119 0.000 0.984 43 E CA 2.814 59.237 56.400 0.040 0.000 0.806 43 E CB -0.032 29.684 29.700 0.026 0.000 0.750 43 E HN -0.548 7.788 8.360 -0.041 0.000 0.458 44 Y N -1.204 119.080 120.300 -0.027 0.000 2.315 44 Y HA -0.318 4.226 4.550 -0.010 0.000 0.288 44 Y C 0.988 176.877 175.900 -0.018 0.000 1.154 44 Y CA 0.984 59.076 58.100 -0.014 0.000 1.229 44 Y CB -0.699 37.761 38.460 -0.000 0.000 0.980 44 Y HN 0.042 8.262 8.280 0.167 0.160 0.540 45 N N -1.443 117.460 118.700 0.337 0.000 2.300 45 N HA -0.236 4.582 4.740 0.131 0.000 0.179 45 N C 1.872 177.412 175.510 0.050 0.000 1.016 45 N CA 3.298 56.450 53.050 0.172 0.000 0.876 45 N CB -0.097 38.471 38.487 0.134 0.000 0.979 45 N HN -0.379 7.975 8.380 0.268 0.186 0.432 46 E N 1.066 121.293 120.200 0.044 0.000 2.077 46 E HA -0.312 4.042 4.350 0.007 0.000 0.193 46 E C 1.660 178.258 176.600 -0.003 0.000 0.989 46 E CA 2.841 59.249 56.400 0.013 0.000 0.800 46 E CB -0.062 29.646 29.700 0.013 0.000 0.746 46 E HN -0.638 7.634 8.360 0.065 0.127 0.452 47 A N -0.759 122.059 122.820 -0.004 0.000 1.940 47 A HA -0.240 4.067 4.320 -0.022 0.000 0.219 47 A C 1.968 179.518 177.584 -0.057 0.000 1.176 47 A CA 2.940 54.958 52.037 -0.031 0.000 0.631 47 A CB -0.856 18.119 19.000 -0.042 0.000 0.814 47 A HN -0.410 7.752 8.150 0.020 0.000 0.446 48 L N -2.457 118.721 121.223 -0.075 0.000 2.042 48 L HA -0.358 3.919 4.340 -0.106 0.000 0.210 48 L C 1.550 178.392 176.870 -0.046 0.000 1.076 48 L CA 2.801 57.592 54.840 -0.081 0.000 0.749 48 L CB -0.311 41.701 42.059 -0.077 0.000 0.893 48 L HN -0.601 7.476 8.230 -0.068 0.113 0.432 49 E N -0.617 119.566 120.200 -0.028 0.000 2.118 49 E HA -0.374 3.965 4.350 -0.019 0.000 0.195 49 E C 2.357 178.944 176.600 -0.021 0.000 0.992 49 E CA 2.909 59.297 56.400 -0.020 0.000 0.804 49 E CB -0.362 29.331 29.700 -0.012 0.000 0.741 49 E HN -0.532 7.685 8.360 -0.024 0.129 0.458 50 L N -0.769 120.440 121.223 -0.023 0.000 2.010 50 L HA -0.376 3.954 4.340 -0.017 0.000 0.219 50 L C 1.924 178.780 176.870 -0.024 0.000 1.077 50 L CA 3.266 58.093 54.840 -0.022 0.000 0.773 50 L CB -0.232 41.813 42.059 -0.024 0.000 0.892 50 L HN -0.424 7.692 8.230 -0.025 0.098 0.436 51 K N -1.395 118.987 120.400 -0.031 0.000 2.057 51 K HA -0.329 3.975 4.320 -0.026 0.000 0.207 51 K C 1.708 178.294 176.600 -0.024 0.000 1.049 51 K CA 2.717 58.986 56.287 -0.029 0.000 0.931 51 K CB -0.781 31.696 32.500 -0.038 0.000 0.714 51 K HN -0.616 7.535 8.250 -0.038 0.076 0.440 52 D N -2.688 117.698 120.400 -0.023 0.000 2.310 52 D HA -0.163 4.466 4.640 -0.019 0.000 0.212 52 D C 0.841 177.132 176.300 -0.015 0.000 0.965 52 D CA 2.058 56.047 54.000 -0.019 0.000 0.879 52 D CB 0.555 41.344 40.800 -0.017 0.000 0.921 52 D HN -0.625 7.648 8.370 -0.026 0.081 0.510 53 A N 0.183 122.994 122.820 -0.015 0.000 2.109 53 A HA -0.001 4.312 4.320 -0.011 0.000 0.220 53 A C 0.345 177.921 177.584 -0.012 0.000 1.613 53 A CA 1.010 53.040 52.037 -0.012 0.000 0.620 53 A CB 0.538 19.530 19.000 -0.012 0.000 1.212 53 A HN 0.035 8.025 8.150 -0.017 0.150 0.508 54 Q N 0.000 119.792 119.800 -0.013 0.000 0.000 54 Q HA 0.000 4.334 4.340 -0.010 0.000 0.000 54 Q CA 0.000 55.796 55.803 -0.012 0.000 0.000 54 Q CB 0.000 28.732 28.738 -0.011 0.000 0.000 54 Q HN 0.000 8.262 8.270 -0.014 0.000 0.000