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 2imu_1_A DATA FIRST_RESID 1 DATA SEQUENCE FGFKDIIRAI RRIAVPVVST LFPPAAPLAH AIGEGVDYLL GDEAQA 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 F HA 0.000 4.560 4.527 0.055 0.000 0.279 1 F C 0.000 175.820 175.800 0.034 0.000 0.967 1 F CA 0.000 58.024 58.000 0.041 0.000 1.383 1 F CB 0.000 39.010 39.000 0.017 0.000 1.145 2 G N -1.283 107.642 108.800 0.208 0.000 2.083 2 G HA2 -0.232 3.723 3.960 -0.008 0.000 0.199 2 G HA3 -0.232 3.698 3.960 -0.050 0.000 0.199 2 G C -0.140 174.737 174.900 -0.039 0.000 2.367 2 G CA 0.549 45.657 45.100 0.013 0.000 1.555 2 G HN 0.714 9.635 8.290 0.253 -0.480 0.490 3 F N 2.462 122.443 119.950 0.051 0.000 2.046 3 F HA -0.272 4.274 4.527 0.031 0.000 0.297 3 F C 1.224 177.050 175.800 0.043 0.000 1.123 3 F CA 4.768 62.791 58.000 0.037 0.000 1.199 3 F CB -0.375 38.640 39.000 0.025 0.000 0.972 3 F HN -0.088 8.347 8.300 0.225 0.000 0.474 4 K N -1.600 118.959 120.400 0.265 0.000 2.211 4 K HA -0.310 4.097 4.320 0.145 0.000 0.204 4 K C 1.852 178.521 176.600 0.115 0.000 1.047 4 K CA 3.513 59.898 56.287 0.164 0.000 0.935 4 K CB -1.037 31.560 32.500 0.161 0.000 0.728 4 K HN 0.270 8.706 8.250 0.310 0.000 0.452 5 D N 0.417 120.881 120.400 0.107 0.000 2.137 5 D HA -0.154 4.511 4.640 0.043 0.000 0.202 5 D C 1.961 178.278 176.300 0.028 0.000 0.970 5 D CA 3.704 57.736 54.000 0.053 0.000 0.837 5 D CB -0.322 40.507 40.800 0.048 0.000 0.981 5 D HN -0.108 8.194 8.370 0.135 0.149 0.475 6 I N 0.554 121.136 120.570 0.020 0.000 2.252 6 I HA -0.496 3.670 4.170 -0.007 0.000 0.245 6 I C 1.870 178.008 176.117 0.034 0.000 1.102 6 I CA 4.181 65.485 61.300 0.006 0.000 1.385 6 I CB -0.365 37.618 38.000 -0.029 0.000 1.064 6 I HN 0.345 8.384 8.210 0.018 0.181 0.414 7 I N -0.346 120.264 120.570 0.067 0.000 2.208 7 I HA -0.639 3.568 4.170 0.062 0.000 0.245 7 I C 1.890 178.029 176.117 0.036 0.000 1.097 7 I CA 4.752 66.090 61.300 0.063 0.000 1.363 7 I CB -0.759 37.292 38.000 0.085 0.000 1.051 7 I HN 0.677 8.833 8.210 0.094 0.111 0.413 8 R N -0.824 119.695 120.500 0.032 0.000 2.083 8 R HA -0.415 3.931 4.340 0.010 0.000 0.237 8 R C 2.305 178.609 176.300 0.006 0.000 1.137 8 R CA 3.757 59.866 56.100 0.014 0.000 0.951 8 R CB -0.314 29.993 30.300 0.012 0.000 0.851 8 R HN -0.270 7.947 8.270 0.044 0.080 0.434 9 A N 0.053 122.877 122.820 0.006 0.000 1.877 9 A HA -0.245 4.073 4.320 -0.003 0.000 0.216 9 A C 2.277 179.864 177.584 0.004 0.000 1.186 9 A CA 3.139 55.177 52.037 0.001 0.000 0.620 9 A CB -0.800 18.199 19.000 -0.001 0.000 0.822 9 A HN -0.140 7.942 8.150 0.011 0.074 0.443 10 I N -1.874 118.703 120.570 0.012 0.000 2.226 10 I HA -0.509 3.670 4.170 0.014 0.000 0.245 10 I C 2.229 178.349 176.117 0.006 0.000 1.100 10 I CA 3.838 65.147 61.300 0.015 0.000 1.374 10 I CB -0.988 37.029 38.000 0.028 0.000 1.057 10 I HN 0.522 8.567 8.210 0.017 0.175 0.413 11 R N -0.682 119.818 120.500 -0.000 0.000 2.193 11 R HA -0.280 4.042 4.340 -0.030 0.000 0.229 11 R C 1.985 178.272 176.300 -0.021 0.000 1.110 11 R CA 2.547 58.635 56.100 -0.019 0.000 0.988 11 R CB -0.626 29.663 30.300 -0.018 0.000 0.871 11 R HN 0.482 8.564 8.270 0.007 0.192 0.458 12 R N -3.308 117.184 120.500 -0.012 0.000 2.189 12 R HA -0.038 4.291 4.340 -0.017 0.000 0.203 12 R C 2.369 178.665 176.300 -0.008 0.000 1.012 12 R CA 1.683 57.776 56.100 -0.012 0.000 1.015 12 R CB 0.444 30.738 30.300 -0.010 0.000 0.938 12 R HN -0.416 7.682 8.270 -0.006 0.168 0.472 13 I N -0.394 120.175 120.570 -0.002 0.000 2.584 13 I HA -0.052 4.119 4.170 0.002 0.000 0.255 13 I C 0.069 176.191 176.117 0.007 0.000 1.145 13 I CA 1.394 62.696 61.300 0.003 0.000 1.462 13 I CB 0.421 38.424 38.000 0.006 0.000 1.102 13 I HN 0.303 8.313 8.210 -0.001 0.199 0.433 14 A N -1.141 121.683 122.820 0.006 0.000 2.251 14 A HA 0.084 4.420 4.320 0.026 0.000 0.209 14 A C 0.898 178.481 177.584 -0.001 0.000 1.187 14 A CA 1.370 53.415 52.037 0.014 0.000 0.823 14 A CB -0.741 18.271 19.000 0.020 0.000 0.846 14 A HN 0.421 8.459 8.150 0.002 0.114 0.486 15 V N 1.400 121.306 119.914 -0.013 0.000 2.278 15 V HA -0.375 3.715 4.120 -0.050 0.000 0.251 15 V C -0.317 175.773 176.094 -0.007 0.000 1.062 15 V CA 6.359 68.644 62.300 -0.025 0.000 1.038 15 V CB -2.141 29.670 31.823 -0.019 0.000 0.646 15 V HN -0.663 7.335 8.190 -0.010 0.185 0.447 16 P HA -0.082 4.350 4.420 0.021 0.000 0.218 16 P C 1.269 178.595 177.300 0.043 0.000 1.152 16 P CA 3.289 66.403 63.100 0.022 0.000 0.826 16 P CB -0.518 31.194 31.700 0.020 0.000 0.790 17 V N -0.479 119.464 119.914 0.049 0.000 2.343 17 V HA -0.453 3.713 4.120 0.076 0.000 0.247 17 V C 2.155 178.335 176.094 0.144 0.000 1.051 17 V CA 4.235 66.585 62.300 0.083 0.000 1.036 17 V CB -0.526 31.344 31.823 0.078 0.000 0.654 17 V HN -0.521 7.615 8.190 0.036 0.076 0.451 18 V N 0.680 120.659 119.914 0.107 0.000 2.255 18 V HA -0.567 3.804 4.120 0.418 0.000 0.247 18 V C 1.889 178.086 176.094 0.173 0.000 1.051 18 V CA 5.095 67.459 62.300 0.107 0.000 1.018 18 V CB -0.639 31.053 31.823 -0.219 0.000 0.641 18 V HN 0.791 8.887 8.190 0.044 0.120 0.445 19 S N -1.614 114.129 115.700 0.071 0.000 2.419 19 S HA -0.184 4.534 4.470 0.080 -0.200 0.235 19 S C 1.112 175.782 174.600 0.117 0.000 1.019 19 S CA 3.199 61.447 58.200 0.082 0.000 0.982 19 S CB -0.022 63.203 63.200 0.042 0.000 0.789 19 S HN -0.235 8.092 8.310 0.028 0.000 0.490 20 T N 0.058 114.683 114.554 0.119 0.000 3.040 20 T HA 0.007 4.403 4.350 0.078 0.000 0.252 20 T C 0.636 175.398 174.700 0.103 0.000 1.064 20 T CA 1.867 64.023 62.100 0.094 0.000 1.110 20 T CB 0.661 69.570 68.868 0.069 0.000 0.921 20 T HN -0.542 7.630 8.240 0.118 0.139 0.480 21 L N -1.035 120.289 121.223 0.169 0.000 2.298 21 L HA 0.025 4.370 4.340 0.008 0.000 0.209 21 L C -0.187 176.674 176.870 -0.015 0.000 1.084 21 L CA 1.018 55.903 54.840 0.076 0.000 0.816 21 L CB 0.977 43.101 42.059 0.109 0.000 0.967 21 L HN 0.135 8.311 8.230 0.244 0.201 0.460 22 F N -0.079 119.875 119.950 0.007 0.000 2.375 22 F HA 0.310 4.840 4.527 0.005 0.000 0.362 22 F C -0.751 175.053 175.800 0.006 0.000 1.129 22 F CA -2.373 55.631 58.000 0.006 0.000 1.154 22 F CB -0.301 38.704 39.000 0.008 0.000 1.205 22 F HN 0.042 8.582 8.300 0.595 0.117 0.513 23 P HA 0.023 4.474 4.420 0.052 0.000 0.220 23 P C -1.503 175.843 177.300 0.076 0.000 1.148 23 P CA 1.592 64.725 63.100 0.056 0.000 0.803 23 P CB -1.033 30.671 31.700 0.007 0.000 0.782 24 P HA 0.016 4.471 4.420 0.058 0.000 0.226 24 P C -0.562 176.793 177.300 0.092 0.000 1.161 24 P CA 0.418 63.571 63.100 0.088 0.000 0.804 24 P CB -0.187 31.571 31.700 0.096 0.000 0.829 25 A N -1.950 120.947 122.820 0.129 0.000 3.077 25 A HA 0.113 4.461 4.320 0.047 0.000 0.255 25 A C -1.494 176.135 177.584 0.075 0.000 1.728 25 A CA -0.454 51.629 52.037 0.077 0.000 1.383 25 A CB -2.082 16.946 19.000 0.046 0.000 1.097 25 A HN -0.497 7.687 8.150 0.209 0.092 0.634 26 A N 0.341 123.205 122.820 0.073 0.000 2.373 26 A HA 0.291 4.656 4.320 0.075 0.000 0.190 26 A C -2.008 175.637 177.584 0.101 0.000 1.544 26 A CA 1.987 54.072 52.037 0.081 0.000 1.699 26 A CB -1.210 17.839 19.000 0.081 0.000 1.614 26 A HN 0.209 8.336 8.150 0.068 0.063 0.667 27 P HA -0.057 4.410 4.420 0.079 0.000 0.221 27 P C 1.024 178.380 177.300 0.093 0.000 1.150 27 P CA 2.160 65.296 63.100 0.060 0.000 0.800 27 P CB 0.233 31.928 31.700 -0.009 0.000 0.787 28 L N -1.527 119.737 121.223 0.068 0.000 2.056 28 L HA -0.350 4.020 4.340 0.049 0.000 0.207 28 L C 1.845 178.757 176.870 0.070 0.000 1.078 28 L CA 2.954 57.828 54.840 0.057 0.000 0.749 28 L CB -1.037 41.046 42.059 0.040 0.000 0.901 28 L HN -0.754 7.492 8.230 0.059 0.020 0.433 29 A N -1.676 121.186 122.820 0.070 0.000 1.940 29 A HA -0.443 3.895 4.320 0.029 0.000 0.219 29 A C 1.918 179.536 177.584 0.057 0.000 1.176 29 A CA 2.982 55.048 52.037 0.048 0.000 0.631 29 A CB -1.108 17.914 19.000 0.037 0.000 0.814 29 A HN -0.009 8.182 8.150 0.068 0.000 0.446 30 H N 0.015 119.091 119.070 0.009 0.000 2.289 30 H HA -0.430 4.135 4.556 0.015 0.000 0.296 30 H C 2.037 177.370 175.328 0.008 0.000 1.091 30 H CA 4.620 60.674 56.048 0.010 0.000 1.274 30 H CB 0.000 29.766 29.762 0.007 0.000 1.364 30 H HN -0.491 7.811 8.280 0.216 0.108 0.490 31 A N -1.670 121.246 122.820 0.160 0.000 2.024 31 A HA -0.256 4.112 4.320 0.080 0.000 0.220 31 A C 1.975 179.587 177.584 0.047 0.000 1.164 31 A CA 3.193 55.277 52.037 0.078 0.000 0.643 31 A CB -0.853 18.174 19.000 0.044 0.000 0.806 31 A HN -0.125 8.046 8.150 0.168 0.079 0.451 32 I N -4.647 115.944 120.570 0.035 0.000 2.703 32 I HA -0.157 4.025 4.170 0.020 0.000 0.259 32 I C 1.491 177.609 176.117 0.003 0.000 1.151 32 I CA 1.827 63.138 61.300 0.018 0.000 1.470 32 I CB -0.263 37.745 38.000 0.013 0.000 1.112 32 I HN -0.846 7.248 8.210 0.045 0.144 0.437 33 G N -0.738 108.050 108.800 -0.020 0.000 2.459 33 G HA2 -0.039 3.902 3.960 -0.032 0.000 0.213 33 G HA3 -0.039 3.868 3.960 -0.089 0.000 0.213 33 G C 0.362 175.236 174.900 -0.044 0.000 1.155 33 G CA 1.340 46.410 45.100 -0.050 0.000 0.811 33 G HN 0.364 8.438 8.290 -0.019 0.205 0.534 34 E N -0.535 119.644 120.200 -0.035 0.000 2.364 34 E HA 0.235 4.598 4.350 0.022 0.000 0.203 34 E C 2.191 178.857 176.600 0.109 0.000 0.888 34 E CA 0.403 56.820 56.400 0.028 0.000 0.989 34 E CB 1.523 31.233 29.700 0.017 0.000 0.985 34 E HN 0.390 8.605 8.360 -0.037 0.123 0.499 35 G N 1.084 109.939 108.800 0.092 0.000 2.476 35 G HA2 -0.285 3.737 3.960 0.103 0.000 0.218 35 G HA3 -0.285 3.816 3.960 0.049 -0.111 0.218 35 G C 1.072 176.040 174.900 0.114 0.000 1.164 35 G CA 2.737 47.892 45.100 0.092 0.000 0.768 35 G HN -0.042 8.193 8.290 0.068 0.096 0.560 36 V N -1.418 118.540 119.914 0.073 0.000 2.332 36 V HA -0.515 3.641 4.120 0.060 0.000 0.248 36 V C 1.072 177.210 176.094 0.074 0.000 1.055 36 V CA 3.593 65.930 62.300 0.061 0.000 1.038 36 V CB -0.824 31.019 31.823 0.034 0.000 0.651 36 V HN -0.683 7.542 8.190 0.052 -0.004 0.450 37 D N -0.475 119.970 120.400 0.074 0.000 2.117 37 D HA -0.368 4.290 4.640 0.031 0.000 0.197 37 D C 1.373 177.720 176.300 0.078 0.000 0.987 37 D CA 3.517 57.550 54.000 0.056 0.000 0.829 37 D CB -0.056 40.770 40.800 0.043 0.000 0.961 37 D HN -0.395 7.938 8.370 0.068 0.078 0.460 38 Y N 1.219 121.526 120.300 0.011 0.000 2.207 38 Y HA -0.421 4.137 4.550 0.014 0.000 0.287 38 Y C 2.291 178.198 175.900 0.011 0.000 1.156 38 Y CA 3.689 61.798 58.100 0.015 0.000 1.182 38 Y CB 0.170 38.644 38.460 0.023 0.000 0.979 38 Y HN 0.235 8.489 8.280 0.258 0.181 0.521 39 L N -3.710 117.656 121.223 0.239 0.000 2.209 39 L HA -0.211 4.238 4.340 0.182 0.000 0.207 39 L C 1.484 178.394 176.870 0.067 0.000 1.094 39 L CA 1.822 56.752 54.840 0.150 0.000 0.790 39 L CB 0.191 42.319 42.059 0.114 0.000 0.932 39 L HN -0.146 8.120 8.230 0.223 0.098 0.447 40 L N -2.340 118.912 121.223 0.048 0.000 2.131 40 L HA -0.077 4.274 4.340 0.019 0.000 0.206 40 L C 0.200 177.066 176.870 -0.006 0.000 1.087 40 L CA 1.017 55.868 54.840 0.018 0.000 0.767 40 L CB 1.868 43.937 42.059 0.017 0.000 0.917 40 L HN -0.081 7.985 8.230 0.065 0.203 0.441 41 G N -2.059 106.725 108.800 -0.028 0.000 2.677 41 G HA2 -0.126 3.779 3.960 -0.092 0.000 0.321 41 G HA3 -0.126 3.860 3.960 -0.043 -0.052 0.321 41 G C -2.007 172.849 174.900 -0.073 0.000 1.449 41 G CA -0.381 44.682 45.100 -0.062 0.000 1.064 41 G HN -0.041 8.111 8.290 -0.019 0.127 0.627 42 D N 1.460 121.786 120.400 -0.123 0.000 2.344 42 D HA -0.112 4.829 4.640 -0.067 -0.341 0.242 42 D C -0.100 176.159 176.300 -0.069 0.000 1.159 42 D CA 0.598 54.537 54.000 -0.101 0.000 0.859 42 D CB -0.573 40.129 40.800 -0.165 0.000 0.925 42 D HN 0.429 8.691 8.370 -0.180 0.000 0.510 43 E N -1.214 118.952 120.200 -0.056 0.000 2.463 43 E HA 0.008 4.334 4.350 -0.040 0.000 0.193 43 E C -0.571 176.012 176.600 -0.028 0.000 1.041 43 E CA -0.201 56.175 56.400 -0.040 0.000 0.879 43 E CB -1.050 28.628 29.700 -0.038 0.000 0.997 43 E HN -0.311 7.892 8.360 -0.058 0.122 0.478 44 A N -0.425 122.380 122.820 -0.026 0.000 5.700 44 A HA -0.384 3.926 4.320 -0.016 0.000 0.288 44 A C -1.281 176.294 177.584 -0.015 0.000 2.009 44 A CA 1.480 53.507 52.037 -0.017 0.000 0.716 44 A CB -1.079 17.912 19.000 -0.015 0.000 1.208 44 A HN -0.389 7.660 8.150 -0.031 0.082 0.371 45 Q N 0.641 120.434 119.800 -0.012 0.000 2.320 45 Q HA 0.261 4.594 4.340 -0.011 0.000 0.268 45 Q C -1.384 174.610 176.000 -0.010 0.000 1.023 45 Q CA -0.290 55.507 55.803 -0.010 0.000 0.744 45 Q CB 1.175 29.908 28.738 -0.008 0.000 1.246 45 Q HN 0.247 8.510 8.270 -0.011 0.000 0.462 46 A N 0.000 122.814 122.820 -0.010 0.000 2.254 46 A HA 0.000 4.315 4.320 -0.008 0.000 0.244 46 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 46 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 46 A HN 0.000 8.143 8.150 -0.011 0.000 0.486