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 1bei_1_A DATA FIRST_RESID 1 DATA SEQUENCE RScIDTIPKS RcTAFQcKHS MXYRLSFcRK TcGTc 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 R HA 0.000 4.342 4.340 0.003 0.000 0.208 1 R C 0.000 176.302 176.300 0.004 0.000 0.893 1 R CA 0.000 56.102 56.100 0.003 0.000 0.921 1 R CB 0.000 30.302 30.300 0.004 0.000 0.687 2 S N 4.150 119.852 115.700 0.003 0.000 2.596 2 S HA 0.456 4.929 4.470 0.004 0.000 0.318 2 S C -0.849 173.753 174.600 0.004 0.000 1.097 2 S CA -0.473 57.729 58.200 0.003 0.000 1.080 2 S CB 0.816 64.017 63.200 0.001 0.000 0.991 2 S HN 0.101 8.413 8.310 0.003 0.000 0.471 3 c N 0.717 119.321 118.600 0.007 0.000 2.707 3 c HA 0.504 5.078 4.570 0.006 0.000 0.313 3 c C -1.937 172.159 174.090 0.009 0.000 1.209 3 c CA -2.262 54.072 56.329 0.009 0.000 1.635 3 c CB 1.965 44.484 42.510 0.015 0.000 2.206 3 c HN 0.405 8.640 8.230 0.007 0.000 0.485 4 I N -3.808 116.768 120.570 0.009 0.000 2.722 4 I HA 0.309 4.485 4.170 0.011 0.000 0.295 4 I C -2.422 173.704 176.117 0.016 0.000 1.161 4 I CA -1.684 59.622 61.300 0.009 0.000 1.032 4 I CB 3.125 41.126 38.000 0.001 0.000 1.244 4 I HN -0.258 7.957 8.210 0.008 0.000 0.421 5 D N 2.291 122.704 120.400 0.021 0.000 2.339 5 D HA 0.208 5.046 4.640 0.058 -0.163 0.245 5 D C -0.285 176.027 176.300 0.020 0.000 1.115 5 D CA 0.608 54.630 54.000 0.037 0.000 0.917 5 D CB 0.915 41.737 40.800 0.037 0.000 1.192 5 D HN -0.249 8.131 8.370 0.017 0.000 0.428 6 T N -0.195 114.376 114.554 0.029 0.000 3.641 6 T HA 0.126 4.474 4.350 -0.003 0.000 0.313 6 T C -1.482 173.232 174.700 0.024 0.000 0.952 6 T CA 0.190 62.290 62.100 0.001 0.000 1.004 6 T CB 0.685 69.528 68.868 -0.042 0.000 1.209 6 T HN 0.501 8.780 8.240 0.065 0.000 0.493 7 I N 1.276 121.878 120.570 0.053 0.000 2.892 7 I HA 0.506 4.705 4.170 0.049 0.000 0.306 7 I C -2.569 173.551 176.117 0.005 0.000 1.078 7 I CA -4.239 57.094 61.300 0.056 0.000 1.032 7 I CB 3.137 41.223 38.000 0.143 0.000 1.229 7 I HN -0.578 7.598 8.210 0.051 0.065 0.435 8 P HA 0.175 4.576 4.420 -0.032 0.000 0.265 8 P C -0.084 177.176 177.300 -0.067 0.000 1.222 8 P CA -0.276 62.795 63.100 -0.048 0.000 0.767 8 P CB 0.467 32.131 31.700 -0.061 0.000 0.801 9 K N 6.134 126.506 120.400 -0.047 0.000 2.218 9 K HA -0.407 3.889 4.320 -0.040 0.000 0.205 9 K C 0.780 177.326 176.600 -0.089 0.000 1.046 9 K CA 2.434 58.689 56.287 -0.053 0.000 0.933 9 K CB -0.570 31.904 32.500 -0.043 0.000 0.728 9 K HN 0.562 8.792 8.250 -0.034 0.000 0.454 10 S N -0.797 114.852 115.700 -0.086 0.000 2.392 10 S HA -0.228 4.189 4.470 -0.088 0.000 0.232 10 S C 1.873 176.399 174.600 -0.122 0.000 1.041 10 S CA 2.776 60.922 58.200 -0.090 0.000 1.026 10 S CB -0.307 62.855 63.200 -0.063 0.000 0.845 10 S HN -0.011 8.209 8.310 -0.069 0.049 0.465 11 R N 0.729 121.119 120.500 -0.184 0.000 2.119 11 R HA -0.009 4.178 4.340 -0.256 0.000 0.222 11 R C 1.281 177.461 176.300 -0.200 0.000 1.088 11 R CA 1.519 57.416 56.100 -0.339 0.000 0.984 11 R CB 0.221 30.124 30.300 -0.661 0.000 0.884 11 R HN 0.041 8.056 8.270 -0.172 0.152 0.447 12 c N -0.923 117.611 118.600 -0.111 0.000 2.365 12 c HA 0.154 4.797 4.570 0.123 0.000 0.386 12 c C -1.022 173.017 174.090 -0.084 0.000 1.357 12 c CA -1.413 54.919 56.329 0.005 0.000 1.747 12 c CB -2.930 39.600 42.510 0.035 0.000 2.487 12 c HN -0.543 7.479 8.230 -0.126 0.132 0.585 13 T N 0.611 115.063 114.554 -0.170 0.000 2.766 13 T HA -0.080 4.059 4.350 -0.352 0.000 0.295 13 T C 1.005 175.434 174.700 -0.452 0.000 1.024 13 T CA -0.078 61.769 62.100 -0.422 0.000 1.018 13 T CB 1.921 70.387 68.868 -0.670 0.000 1.002 13 T HN -0.951 7.088 8.240 -0.121 0.129 0.532 14 A N 2.560 125.001 122.820 -0.633 0.000 2.032 14 A HA -0.194 4.053 4.320 -0.122 0.000 0.221 14 A C 1.715 179.286 177.584 -0.023 0.000 1.165 14 A CA 2.647 54.521 52.037 -0.271 0.000 0.645 14 A CB -0.485 18.419 19.000 -0.161 0.000 0.807 14 A HN 0.482 8.149 8.150 -0.804 0.000 0.453 15 F N -6.725 113.254 119.950 0.048 0.000 2.456 15 F HA -0.087 4.435 4.527 -0.009 0.000 0.298 15 F C 0.855 176.690 175.800 0.059 0.000 1.104 15 F CA -0.102 57.906 58.000 0.013 0.000 1.435 15 F CB -0.704 38.279 39.000 -0.028 0.000 1.078 15 F HN -0.853 6.631 8.300 -1.258 0.062 0.546 16 Q N -4.187 115.716 119.800 0.171 0.000 2.157 16 Q HA 0.185 4.706 4.340 0.230 -0.043 0.235 16 Q C 1.699 177.787 176.000 0.147 0.000 0.803 16 Q CA -0.227 55.700 55.803 0.208 0.000 0.967 16 Q CB 1.420 30.345 28.738 0.311 0.000 1.150 16 Q HN -0.152 7.961 8.270 0.025 0.172 0.482 17 c N 2.704 121.355 118.600 0.085 0.000 2.476 17 c HA -0.209 4.391 4.570 0.050 0.000 0.278 17 c C 0.103 174.211 174.090 0.030 0.000 1.274 17 c CA 3.180 59.533 56.329 0.041 0.000 1.713 17 c CB -0.534 41.972 42.510 -0.006 0.000 2.039 17 c HN 0.853 9.031 8.230 0.053 0.084 0.484 18 K N -3.005 117.428 120.400 0.054 0.000 2.593 18 K HA 0.068 4.363 4.320 -0.041 0.000 0.208 18 K C -0.617 175.914 176.600 -0.115 0.000 1.051 18 K CA 0.518 56.794 56.287 -0.018 0.000 1.111 18 K CB -0.565 31.932 32.500 -0.005 0.000 0.849 18 K HN -0.150 8.164 8.250 0.106 0.000 0.479 19 H N -3.093 115.973 119.070 -0.005 0.000 2.627 19 H HA 0.183 4.730 4.556 -0.014 0.000 0.211 19 H C -0.456 174.833 175.328 -0.064 0.000 0.873 19 H CA 0.944 56.985 56.048 -0.011 0.000 0.969 19 H CB 3.083 32.866 29.762 0.036 0.000 1.328 19 H HN -0.635 7.489 8.280 0.105 0.219 0.423 20 S N 2.469 118.190 115.700 0.034 0.000 2.468 20 S HA 0.263 4.598 4.470 -0.224 0.000 0.190 20 S C -0.954 173.459 174.600 -0.312 0.000 1.445 20 S CA -1.251 56.825 58.200 -0.206 0.000 1.084 20 S CB -1.090 61.930 63.200 -0.301 0.000 1.175 20 S HN 0.098 8.291 8.310 0.105 0.180 0.484 24 R N 2.909 123.412 120.500 0.005 0.000 2.397 24 R HA -0.219 4.159 4.340 0.065 0.000 0.213 24 R C 0.785 177.097 176.300 0.021 0.000 1.102 24 R CA 1.763 57.878 56.100 0.024 0.000 1.040 24 R CB -0.380 29.920 30.300 0.001 0.000 0.844 24 R HN -0.086 8.175 8.270 -0.016 0.000 0.478 25 L N -0.038 121.190 121.223 0.009 0.000 1.972 25 L HA -0.140 4.218 4.340 0.029 0.000 0.209 25 L C 0.434 177.391 176.870 0.145 0.000 1.125 25 L CA 3.741 58.618 54.840 0.062 0.000 0.784 25 L CB 0.540 42.635 42.059 0.060 0.000 0.902 25 L HN 0.017 8.041 8.230 -0.079 0.159 0.444 26 S N -4.784 111.090 115.700 0.290 0.000 2.846 26 S HA 0.113 4.674 4.470 0.153 0.000 0.249 26 S C 0.182 174.969 174.600 0.312 0.000 1.028 26 S CA 0.204 58.544 58.200 0.234 0.000 1.043 26 S CB 0.052 63.339 63.200 0.145 0.000 0.990 26 S HN -0.071 8.505 8.310 0.443 0.000 0.564 27 F N 0.832 120.817 119.950 0.058 0.000 2.274 27 F HA 0.165 4.723 4.527 0.052 0.000 0.288 27 F C -0.164 175.667 175.800 0.051 0.000 1.069 27 F CA 1.277 59.319 58.000 0.070 0.000 1.343 27 F CB 0.641 39.721 39.000 0.134 0.000 1.089 27 F HN 0.121 8.794 8.300 0.622 0.000 0.517 28 c N -2.604 116.159 118.600 0.271 0.000 2.352 28 c HA 0.461 5.189 4.570 0.112 -0.091 0.321 28 c C 0.817 174.963 174.090 0.094 0.000 1.407 28 c CA -2.556 53.855 56.329 0.137 0.000 1.783 28 c CB -2.039 40.536 42.510 0.109 0.000 2.698 28 c HN 0.437 8.740 8.230 0.299 0.106 0.555 29 R N 2.564 123.124 120.500 0.100 0.000 2.227 29 R HA -0.486 3.897 4.340 0.073 0.000 0.246 29 R C 1.549 177.875 176.300 0.042 0.000 1.119 29 R CA 4.436 60.576 56.100 0.067 0.000 0.930 29 R CB -0.299 30.035 30.300 0.057 0.000 0.912 29 R HN 0.443 8.624 8.270 0.126 0.164 0.435 30 K N -5.477 114.944 120.400 0.034 0.000 2.121 30 K HA 0.011 4.342 4.320 0.018 0.000 0.203 30 K C 1.408 178.019 176.600 0.018 0.000 1.041 30 K CA 1.556 57.856 56.287 0.021 0.000 0.969 30 K CB -0.119 32.390 32.500 0.015 0.000 0.799 30 K HN -0.100 8.455 8.250 0.038 -0.282 0.456 31 T N 1.399 115.965 114.554 0.020 0.000 2.736 31 T HA -0.397 3.955 4.350 0.004 0.000 0.265 31 T C 0.345 175.048 174.700 0.005 0.000 1.031 31 T CA 4.480 66.587 62.100 0.012 0.000 1.155 31 T CB -0.146 68.734 68.868 0.019 0.000 0.849 31 T HN -0.250 8.563 8.240 0.025 -0.558 0.471 32 c N -5.149 113.460 118.600 0.015 0.000 2.464 32 c HA 0.145 4.712 4.570 -0.005 0.000 0.348 32 c C -0.246 173.848 174.090 0.007 0.000 1.367 32 c CA 0.921 57.254 56.329 0.007 0.000 2.012 32 c CB 1.721 44.241 42.510 0.016 0.000 2.434 32 c HN 0.054 8.271 8.230 0.027 0.029 0.536 33 G N 0.183 108.991 108.800 0.014 0.000 2.629 33 G HA2 -0.193 3.774 3.960 0.012 0.000 0.154 33 G HA3 -0.193 3.770 3.960 0.006 0.000 0.154 33 G C -0.313 174.594 174.900 0.012 0.000 1.077 33 G CA 0.340 45.447 45.100 0.011 0.000 0.831 33 G HN -0.564 7.739 8.290 0.022 0.000 0.495 34 T N -2.020 112.546 114.554 0.020 0.000 3.043 34 T HA 0.308 4.666 4.350 0.013 0.000 0.272 34 T C 0.153 174.867 174.700 0.024 0.000 0.990 34 T CA -1.155 60.957 62.100 0.020 0.000 0.897 34 T CB 1.362 70.244 68.868 0.024 0.000 1.111 34 T HN 0.049 8.199 8.240 0.026 0.106 0.529 35 c N 0.000 118.615 118.600 0.025 0.000 0.000 35 c HA 0.000 4.585 4.570 0.025 0.000 0.000 35 c CA 0.000 56.343 56.329 0.024 0.000 0.000 35 c CB 0.000 42.528 42.510 0.029 0.000 0.000 35 c HN 0.000 8.245 8.230 0.024 0.000 0.000