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 2bai_1_A DATA FIRST_RESID 1 DATA SEQUENCE MATTMEQEIC AHSMTFEECP KCSALQYRNG FY 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 1 M HA 0.000 4.484 4.480 0.007 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 A N 0.848 123.671 122.820 0.006 0.000 2.872 2 A HA -0.232 4.090 4.320 0.004 0.000 0.273 2 A C -0.444 177.140 177.584 -0.000 0.000 1.442 2 A CA 0.938 52.975 52.037 0.002 0.000 0.801 2 A CB -2.067 16.930 19.000 -0.005 0.000 1.031 2 A HN 0.238 8.393 8.150 0.009 0.000 0.582 3 T N -2.905 111.657 114.554 0.014 0.000 2.835 3 T HA -0.261 4.113 4.350 0.040 0.000 0.469 3 T C -0.679 174.019 174.700 -0.004 0.000 0.780 3 T CA 2.249 64.363 62.100 0.024 0.000 2.422 3 T CB -1.290 67.605 68.868 0.045 0.000 1.640 3 T HN 0.307 8.545 8.240 0.019 0.013 0.525 4 T N 0.716 115.271 114.554 0.001 0.000 3.578 4 T HA 0.153 4.488 4.350 -0.025 0.000 0.343 4 T C -1.440 173.261 174.700 0.001 0.000 1.126 4 T CA -0.185 61.908 62.100 -0.013 0.000 1.092 4 T CB 1.675 70.528 68.868 -0.024 0.000 1.160 4 T HN -0.475 7.773 8.240 0.012 0.000 0.469 5 M N 0.551 120.154 119.600 0.005 0.000 1.686 5 M HA 0.065 4.549 4.480 0.007 0.000 0.198 5 M C -1.394 174.912 176.300 0.010 0.000 1.210 5 M CA 0.688 55.995 55.300 0.011 0.000 0.885 5 M CB 1.754 34.367 32.600 0.023 0.000 1.669 5 M HN 0.114 8.404 8.290 0.000 0.000 0.612 6 E N 1.276 121.485 120.200 0.014 0.000 5.777 6 E HA -0.189 4.172 4.350 0.019 0.000 0.177 6 E C -1.811 174.801 176.600 0.020 0.000 1.390 6 E CA 1.104 57.512 56.400 0.014 0.000 1.310 6 E CB -1.776 27.925 29.700 0.002 0.000 0.995 6 E HN 0.304 8.676 8.360 0.021 0.000 0.328 7 Q N -2.494 117.324 119.800 0.031 0.000 2.438 7 Q HA -0.057 4.297 4.340 0.024 0.000 0.187 7 Q C -1.586 174.436 176.000 0.037 0.000 0.568 7 Q CA -0.201 55.619 55.803 0.028 0.000 1.053 7 Q CB 0.056 28.808 28.738 0.023 0.000 1.426 7 Q HN -0.124 8.171 8.270 0.041 0.000 0.328 8 E N -2.006 118.222 120.200 0.047 0.000 3.179 8 E HA -0.269 4.149 4.350 0.067 -0.028 0.148 8 E C -1.632 175.004 176.600 0.060 0.000 1.916 8 E CA 0.852 57.284 56.400 0.053 0.000 0.709 8 E CB -0.437 29.285 29.700 0.036 0.000 1.081 8 E HN 0.038 8.428 8.360 0.049 0.000 0.351 9 I N -4.970 115.652 120.570 0.086 0.000 2.641 9 I HA 0.308 4.518 4.170 0.067 0.000 0.275 9 I C -1.720 174.462 176.117 0.109 0.000 1.129 9 I CA -2.270 59.082 61.300 0.086 0.000 1.094 9 I CB -1.100 36.947 38.000 0.078 0.000 1.232 9 I HN -0.238 8.040 8.210 0.113 0.000 0.503 10 C N 4.160 123.517 119.300 0.096 0.000 2.656 10 C HA 0.220 4.718 4.460 0.064 0.000 0.404 10 C C 0.747 175.807 174.990 0.117 0.000 1.423 10 C CA -1.866 57.219 59.018 0.112 0.000 1.784 10 C CB 3.693 31.511 27.740 0.130 0.000 2.093 10 C HN 0.035 8.395 8.230 0.088 -0.078 0.492 11 A N -0.037 122.844 122.820 0.102 0.000 2.276 11 A HA 0.018 4.282 4.320 -0.093 0.000 0.212 11 A C 0.080 177.475 177.584 -0.315 0.000 1.230 11 A CA 1.902 53.838 52.037 -0.168 0.000 0.844 11 A CB -0.514 18.294 19.000 -0.321 0.000 0.860 11 A HN 0.635 8.893 8.150 0.179 0.000 0.486 12 H N -3.866 115.176 119.070 -0.048 0.000 2.312 12 H HA 0.152 4.686 4.556 -0.037 0.000 0.215 12 H C -0.599 174.715 175.328 -0.024 0.000 0.870 12 H CA -0.515 55.510 56.048 -0.038 0.000 0.982 12 H CB 1.825 31.559 29.762 -0.046 0.000 1.330 12 H HN 0.308 8.702 8.280 0.377 0.112 0.399 13 S N -4.137 111.654 115.700 0.151 0.000 4.708 13 S HA -0.143 4.364 4.470 0.062 0.000 0.036 13 S C -1.365 173.262 174.600 0.045 0.000 0.861 13 S CA 0.677 58.920 58.200 0.072 0.000 0.894 13 S CB -0.854 62.378 63.200 0.052 0.000 0.326 13 S HN -0.181 8.242 8.310 0.188 0.000 0.805 14 M N -0.756 118.870 119.600 0.044 0.000 3.815 14 M HA 0.186 4.679 4.480 0.023 0.000 0.347 14 M C -1.678 174.647 176.300 0.042 0.000 1.626 14 M CA -0.889 54.421 55.300 0.017 0.000 0.844 14 M CB 2.709 35.286 32.600 -0.038 0.000 2.202 14 M HN -0.387 8.026 8.290 0.074 -0.079 0.467 15 T N -0.675 113.903 114.554 0.041 0.000 2.943 15 T HA 0.266 4.759 4.350 0.139 -0.059 0.284 15 T C 0.867 175.639 174.700 0.119 0.000 1.015 15 T CA -1.601 60.560 62.100 0.102 0.000 1.042 15 T CB 1.421 70.342 68.868 0.089 0.000 1.055 15 T HN 0.057 8.308 8.240 0.019 0.000 0.500 16 F N 4.036 123.989 119.950 0.006 0.000 2.063 16 F HA -0.446 4.092 4.527 0.018 0.000 0.298 16 F C 1.935 177.730 175.800 -0.009 0.000 1.105 16 F CA 4.718 62.722 58.000 0.007 0.000 1.215 16 F CB -0.390 38.617 39.000 0.011 0.000 0.972 16 F HN 0.557 9.139 8.300 0.471 0.000 0.483 17 E N -2.181 118.137 120.200 0.196 0.000 2.204 17 E HA -0.204 4.208 4.350 0.103 0.000 0.195 17 E C 0.536 177.152 176.600 0.027 0.000 0.990 17 E CA 2.382 58.839 56.400 0.096 0.000 0.821 17 E CB -1.334 28.412 29.700 0.077 0.000 0.750 17 E HN 0.589 9.082 8.360 0.222 0.000 0.477 18 E N -2.175 118.032 120.200 0.011 0.000 2.479 18 E HA 0.074 4.405 4.350 -0.033 0.000 0.193 18 E C 0.947 177.471 176.600 -0.126 0.000 1.049 18 E CA -0.703 55.674 56.400 -0.038 0.000 0.870 18 E CB 0.080 29.768 29.700 -0.020 0.000 0.944 18 E HN 0.003 8.227 8.360 0.043 0.162 0.492 19 C N 1.415 120.625 119.300 -0.151 0.000 2.425 19 C HA 0.024 4.204 4.460 -0.467 0.000 0.277 19 C C -0.293 174.488 174.990 -0.348 0.000 1.280 19 C CA 3.493 62.318 59.018 -0.322 0.000 1.744 19 C CB -2.118 25.471 27.740 -0.252 0.000 1.989 19 C HN -0.086 7.877 8.230 -0.081 0.219 0.491 20 P HA -0.027 4.321 4.420 -0.121 0.000 0.241 20 P C -0.132 177.106 177.300 -0.103 0.000 1.191 20 P CA 1.228 64.261 63.100 -0.112 0.000 0.771 20 P CB -0.937 30.738 31.700 -0.042 0.000 0.929 21 K N -2.988 117.333 120.400 -0.131 0.000 2.352 21 K HA 0.061 4.348 4.320 -0.055 0.000 0.194 21 K C -0.074 176.455 176.600 -0.118 0.000 1.038 21 K CA -0.685 55.548 56.287 -0.090 0.000 1.023 21 K CB -0.262 32.203 32.500 -0.059 0.000 0.840 21 K HN -0.071 7.856 8.250 -0.163 0.225 0.519 22 C N -2.401 116.749 119.300 -0.250 0.000 2.398 22 C HA -0.306 4.064 4.460 -0.150 0.000 0.276 22 C C 1.422 176.359 174.990 -0.089 0.000 1.222 22 C CA 3.013 61.874 59.018 -0.262 0.000 1.746 22 C CB 0.021 27.249 27.740 -0.852 0.000 2.039 22 C HN -0.458 7.427 8.230 -0.361 0.128 0.470 23 S N -1.776 113.869 115.700 -0.090 0.000 2.404 23 S HA -0.099 4.383 4.470 0.020 0.000 0.223 23 S C 0.238 174.850 174.600 0.020 0.000 1.040 23 S CA 1.685 59.879 58.200 -0.010 0.000 0.957 23 S CB -0.007 63.171 63.200 -0.036 0.000 0.826 23 S HN -0.169 8.052 8.310 -0.159 -0.006 0.491 24 A N 2.139 124.963 122.820 0.006 0.000 3.051 24 A HA 0.004 4.363 4.320 0.066 0.000 0.257 24 A C -1.531 176.051 177.584 -0.003 0.000 1.785 24 A CA -0.373 51.681 52.037 0.028 0.000 1.420 24 A CB -1.759 17.259 19.000 0.032 0.000 1.063 24 A HN -0.337 7.796 8.150 -0.028 0.000 0.630 25 L N -1.598 119.627 121.223 0.003 0.000 2.653 25 L HA 0.037 4.377 4.340 0.001 0.000 0.231 25 L C -0.074 176.761 176.870 -0.058 0.000 1.153 25 L CA -0.970 53.879 54.840 0.016 0.000 0.933 25 L CB 0.195 42.305 42.059 0.085 0.000 1.175 25 L HN -0.095 8.076 8.230 0.015 0.069 0.473 26 Q N -3.921 115.816 119.800 -0.105 0.000 2.436 26 Q HA -0.354 3.891 4.340 -0.159 0.000 0.264 26 Q C -0.839 174.954 176.000 -0.344 0.000 1.093 26 Q CA 1.592 57.261 55.803 -0.223 0.000 0.994 26 Q CB -1.603 26.971 28.738 -0.273 0.000 1.434 26 Q HN 0.281 8.439 8.270 -0.053 0.080 0.520 27 Y N -3.934 116.296 120.300 -0.116 0.000 2.965 27 Y HA 0.146 4.623 4.550 -0.121 0.000 0.310 27 Y C 0.427 176.231 175.900 -0.160 0.000 1.480 27 Y CA -1.894 56.135 58.100 -0.119 0.000 1.094 27 Y CB 1.457 39.873 38.460 -0.073 0.000 1.377 27 Y HN -0.574 7.676 8.280 0.004 0.032 0.514 28 R N 1.252 121.818 120.500 0.110 0.000 2.339 28 R HA -0.203 4.093 4.340 -0.073 0.000 0.199 28 R C 1.026 177.321 176.300 -0.007 0.000 1.018 28 R CA 1.353 57.445 56.100 -0.013 0.000 1.036 28 R CB -0.407 29.878 30.300 -0.025 0.000 0.899 28 R HN 0.420 8.782 8.270 0.154 0.000 0.473 29 N N -2.321 116.396 118.700 0.029 0.000 2.043 29 N HA -0.203 4.542 4.740 0.008 0.000 0.193 29 N C 0.136 175.662 175.510 0.027 0.000 1.037 29 N CA 1.736 54.802 53.050 0.026 0.000 0.851 29 N CB 0.491 39.010 38.487 0.052 0.000 1.027 29 N HN -0.016 8.347 8.380 0.092 0.073 0.422 30 G N -5.900 102.914 108.800 0.023 0.000 2.608 30 G HA2 0.195 4.197 3.960 0.070 0.000 0.291 30 G HA3 0.195 4.208 3.960 0.056 -0.020 0.291 30 G C -2.790 172.154 174.900 0.073 0.000 1.425 30 G CA 0.072 45.204 45.100 0.053 0.000 0.787 30 G HN -0.838 7.459 8.290 0.011 0.000 0.484 31 F N -1.766 118.220 119.950 0.059 0.000 2.581 31 F HA 0.363 4.931 4.527 0.067 0.000 0.278 31 F C -1.211 174.675 175.800 0.142 0.000 1.000 31 F CA -1.086 56.968 58.000 0.089 0.000 1.230 31 F CB 4.258 43.322 39.000 0.106 0.000 1.008 31 F HN -0.177 8.291 8.300 0.279 0.000 0.695 32 Y N 0.000 120.438 120.300 0.231 0.000 0.000 32 Y HA 0.000 4.611 4.550 0.102 0.000 0.000 32 Y CA 0.000 58.165 58.100 0.109 0.000 0.000 32 Y CB 0.000 38.485 38.460 0.041 0.000 0.000 32 Y HN 0.000 8.474 8.280 0.323 0.000 0.000