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 1irq_1_A DATA FIRST_RESID 24 DATA SEQUENCE IMGDKTVRVR ADLHHIIKIE TAKNGGNVKE VMDQALEEYI RKYLPDKL 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 24 I HA 0.000 nan 4.170 nan 0.000 0.288 24 I C 0.000 176.119 176.117 0.004 0.000 1.063 24 I CA 0.000 61.302 61.300 0.004 0.000 1.566 24 I CB 0.000 38.002 38.000 0.003 0.000 1.214 25 M N 2.692 122.294 119.600 0.005 0.000 2.146 25 M HA 0.548 5.027 4.480 -0.001 0.000 0.352 25 M C 0.554 176.857 176.300 0.005 0.000 1.343 25 M CA 0.023 55.326 55.300 0.005 0.000 1.115 25 M CB 0.610 33.214 32.600 0.006 0.000 1.657 25 M HN 0.196 nan 8.290 nan 0.000 0.471 26 G N 3.220 112.022 108.800 0.005 0.000 2.563 26 G HA2 0.455 4.414 3.960 -0.001 0.000 0.283 26 G HA3 0.455 4.414 3.960 -0.001 0.000 0.283 26 G C -0.891 174.012 174.900 0.005 0.000 1.309 26 G CA -0.638 44.464 45.100 0.004 0.000 1.022 26 G HN 0.715 nan 8.290 nan 0.000 0.501 27 D N -0.885 119.517 120.400 0.004 0.000 2.523 27 D HA 0.495 5.135 4.640 -0.001 0.000 0.236 27 D C -0.492 175.810 176.300 0.002 0.000 1.094 27 D CA -0.474 53.528 54.000 0.004 0.000 0.942 27 D CB 2.319 43.123 40.800 0.005 0.000 1.447 27 D HN 0.040 nan 8.370 nan 0.000 0.479 28 K N 0.349 120.750 120.400 0.002 0.000 2.385 28 K HA 0.492 4.811 4.320 -0.001 0.000 0.248 28 K C -0.380 176.218 176.600 -0.003 0.000 0.955 28 K CA -0.627 55.659 56.287 -0.001 0.000 0.816 28 K CB 1.986 34.485 32.500 -0.002 0.000 1.250 28 K HN 0.528 nan 8.250 nan 0.000 0.434 29 T N -1.741 112.810 114.554 -0.006 0.000 2.909 29 T HA 0.637 4.987 4.350 -0.001 0.000 0.286 29 T C 0.418 175.111 174.700 -0.012 0.000 1.002 29 T CA -0.720 61.375 62.100 -0.009 0.000 1.074 29 T CB 0.910 69.772 68.868 -0.011 0.000 0.984 29 T HN 0.365 nan 8.240 nan 0.000 0.495 30 V N -0.395 119.510 119.914 -0.015 0.000 3.049 30 V HA 0.764 4.884 4.120 -0.001 0.000 0.309 30 V C -1.018 175.061 176.094 -0.024 0.000 1.148 30 V CA -1.472 60.816 62.300 -0.020 0.000 0.990 30 V CB 2.197 34.007 31.823 -0.021 0.000 1.039 30 V HN 0.874 nan 8.190 nan 0.000 0.430 31 R N 1.985 122.469 120.500 -0.026 0.000 2.294 31 R HA 0.774 5.114 4.340 -0.001 0.000 0.319 31 R C -0.544 175.741 176.300 -0.025 0.000 0.984 31 R CA -0.316 55.765 56.100 -0.030 0.000 0.861 31 R CB 1.591 31.874 30.300 -0.028 0.000 1.104 31 R HN 1.143 nan 8.270 nan 0.000 0.451 32 V N -0.142 119.759 119.914 -0.023 0.000 2.914 32 V HA 0.575 4.695 4.120 -0.001 0.000 0.314 32 V C 0.287 176.385 176.094 0.007 0.000 1.084 32 V CA -1.433 60.867 62.300 -0.001 0.000 0.963 32 V CB 2.144 33.985 31.823 0.030 0.000 1.025 32 V HN 0.623 nan 8.190 nan 0.000 0.432 33 R N 1.866 122.379 120.500 0.021 0.000 2.537 33 R HA 0.286 4.626 4.340 -0.001 0.000 0.281 33 R C 1.526 177.861 176.300 0.058 0.000 0.988 33 R CA 0.600 56.717 56.100 0.028 0.000 1.077 33 R CB 0.925 31.243 30.300 0.031 0.000 0.932 33 R HN 1.048 nan 8.270 nan 0.000 0.409 34 A N 3.490 126.335 122.820 0.042 0.000 1.972 34 A HA -0.219 4.101 4.320 -0.001 0.000 0.219 34 A C 1.567 179.229 177.584 0.131 0.000 1.169 34 A CA 1.827 53.907 52.037 0.071 0.000 0.635 34 A CB -0.289 18.725 19.000 0.023 0.000 0.810 34 A HN 0.912 nan 8.150 nan 0.000 0.446 35 D N 0.481 120.934 120.400 0.088 0.000 2.149 35 D HA -0.134 4.505 4.640 -0.001 0.000 0.201 35 D C 1.820 178.197 176.300 0.129 0.000 0.972 35 D CA 1.120 55.179 54.000 0.100 0.000 0.835 35 D CB -0.781 40.051 40.800 0.053 0.000 0.966 35 D HN 0.475 nan 8.370 nan 0.000 0.476 36 L N -0.031 121.255 121.223 0.105 0.000 2.093 36 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 36 L C 2.894 179.825 176.870 0.101 0.000 1.085 36 L CA 1.229 56.121 54.840 0.087 0.000 0.755 36 L CB -0.837 41.264 42.059 0.069 0.000 0.904 36 L HN 0.216 nan 8.230 nan 0.000 0.435 37 H N -0.424 118.676 119.070 0.051 0.000 2.353 37 H HA -0.246 4.309 4.556 -0.000 0.000 0.300 37 H C 2.287 177.651 175.328 0.060 0.000 1.090 37 H CA 2.231 58.306 56.048 0.045 0.000 1.327 37 H CB 0.056 29.844 29.762 0.043 0.000 1.383 37 H HN 0.385 nan 8.280 nan 0.000 0.508 38 H N 0.486 119.589 119.070 0.054 0.000 2.353 38 H HA -0.071 4.485 4.556 -0.000 0.000 0.300 38 H C 2.576 177.868 175.328 -0.060 0.000 1.090 38 H CA 1.985 58.032 56.048 -0.001 0.000 1.327 38 H CB -0.319 29.473 29.762 0.051 0.000 1.383 38 H HN 0.318 nan 8.280 nan 0.000 0.508 39 I N -0.162 120.406 120.570 -0.004 0.000 2.163 39 I HA -0.267 3.903 4.170 -0.001 0.000 0.243 39 I C 1.839 177.882 176.117 -0.124 0.000 1.085 39 I CA 0.813 62.080 61.300 -0.056 0.000 1.347 39 I CB -0.196 37.809 38.000 0.009 0.000 1.044 39 I HN 0.325 nan 8.210 nan 0.000 0.408 40 I N 0.808 121.297 120.570 -0.134 0.000 2.252 40 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 40 I C 2.498 178.488 176.117 -0.212 0.000 1.102 40 I CA 1.494 62.704 61.300 -0.150 0.000 1.385 40 I CB -1.199 36.719 38.000 -0.137 0.000 1.064 40 I HN 0.283 nan 8.210 nan 0.000 0.414 41 K N 0.918 121.118 120.400 -0.333 0.000 2.032 41 K HA -0.185 4.135 4.320 -0.001 0.000 0.209 41 K C 2.087 178.541 176.600 -0.242 0.000 1.048 41 K CA 1.330 57.426 56.287 -0.319 0.000 0.927 41 K CB 0.098 32.363 32.500 -0.392 0.000 0.712 41 K HN 0.078 nan 8.250 nan 0.000 0.441 42 I N 1.594 121.983 120.570 -0.301 0.000 2.142 42 I HA -0.229 3.941 4.170 -0.001 0.000 0.240 42 I C 2.441 178.476 176.117 -0.137 0.000 1.078 42 I CA 1.481 62.642 61.300 -0.232 0.000 1.343 42 I CB -1.335 36.509 38.000 -0.260 0.000 1.046 42 I HN 0.316 nan 8.210 nan 0.000 0.405 43 E N 1.180 121.308 120.200 -0.121 0.000 2.085 43 E HA -0.187 4.163 4.350 -0.001 0.000 0.194 43 E C 2.092 178.650 176.600 -0.070 0.000 0.994 43 E CA 2.191 58.544 56.400 -0.079 0.000 0.801 43 E CB -0.282 29.379 29.700 -0.066 0.000 0.743 43 E HN 0.393 nan 8.360 nan 0.000 0.453 44 T N 0.114 114.618 114.554 -0.083 0.000 2.867 44 T HA -0.027 4.323 4.350 -0.001 0.000 0.268 44 T C 1.795 176.461 174.700 -0.057 0.000 1.057 44 T CA 1.187 63.247 62.100 -0.066 0.000 1.136 44 T CB -0.425 68.398 68.868 -0.075 0.000 0.874 44 T HN 0.348 nan 8.240 nan 0.000 0.466 45 A N 1.957 124.735 122.820 -0.069 0.000 1.972 45 A HA -0.132 4.187 4.320 -0.001 0.000 0.219 45 A C 2.219 179.779 177.584 -0.040 0.000 1.169 45 A CA 1.431 53.436 52.037 -0.054 0.000 0.635 45 A CB -0.384 18.578 19.000 -0.063 0.000 0.810 45 A HN 0.474 nan 8.150 nan 0.000 0.446 46 K N 0.304 120.679 120.400 -0.043 0.000 1.969 46 K HA -0.227 4.093 4.320 -0.001 0.000 0.216 46 K C 1.886 178.471 176.600 -0.025 0.000 1.048 46 K CA 1.864 58.133 56.287 -0.031 0.000 0.948 46 K CB -0.468 32.013 32.500 -0.032 0.000 0.726 46 K HN 0.734 nan 8.250 nan 0.000 0.442 47 N N -0.603 118.082 118.700 -0.025 0.000 2.120 47 N HA -0.105 4.635 4.740 -0.001 0.000 0.188 47 N C 1.272 176.771 175.510 -0.018 0.000 1.024 47 N CA 1.762 54.800 53.050 -0.020 0.000 0.852 47 N CB -0.285 38.190 38.487 -0.020 0.000 1.003 47 N HN 0.384 nan 8.380 nan 0.000 0.424 48 G N -2.228 106.559 108.800 -0.022 0.000 2.227 48 G HA2 -0.062 3.898 3.960 -0.001 0.000 0.168 48 G HA3 -0.062 3.898 3.960 -0.001 0.000 0.168 48 G C 0.360 175.249 174.900 -0.017 0.000 1.006 48 G CA -0.097 44.992 45.100 -0.018 0.000 0.684 48 G HN 0.750 nan 8.290 nan 0.000 0.489 49 G N 0.287 109.075 108.800 -0.020 0.000 2.516 49 G HA2 0.494 4.453 3.960 -0.001 0.000 0.276 49 G HA3 0.494 4.453 3.960 -0.001 0.000 0.276 49 G C 0.159 175.048 174.900 -0.019 0.000 1.390 49 G CA 0.302 45.392 45.100 -0.017 0.000 1.050 49 G HN 0.960 nan 8.290 nan 0.000 0.519 50 N N -1.648 117.043 118.700 -0.015 0.000 2.335 50 N HA 0.160 4.900 4.740 -0.001 0.000 0.304 50 N C 0.963 176.463 175.510 -0.017 0.000 1.135 50 N CA -0.661 52.381 53.050 -0.013 0.000 0.817 50 N CB 1.948 40.434 38.487 -0.002 0.000 1.294 50 N HN 0.098 nan 8.380 nan 0.000 0.497 51 V N 1.587 121.489 119.914 -0.020 0.000 2.407 51 V HA -0.221 3.899 4.120 -0.001 0.000 0.248 51 V C 2.648 178.745 176.094 0.004 0.000 1.055 51 V CA 1.917 64.202 62.300 -0.026 0.000 1.049 51 V CB -0.808 30.996 31.823 -0.031 0.000 0.662 51 V HN 0.816 nan 8.190 nan 0.000 0.455 52 K N -0.018 120.392 120.400 0.017 0.000 2.063 52 K HA -0.229 4.090 4.320 -0.001 0.000 0.208 52 K C 2.172 178.780 176.600 0.012 0.000 1.048 52 K CA 1.591 57.890 56.287 0.021 0.000 0.928 52 K CB -0.099 32.413 32.500 0.020 0.000 0.713 52 K HN 0.367 nan 8.250 nan 0.000 0.442 53 E N 0.393 120.596 120.200 0.006 0.000 2.118 53 E HA -0.151 4.198 4.350 -0.001 0.000 0.195 53 E C 2.061 178.663 176.600 0.004 0.000 0.992 53 E CA 1.031 57.433 56.400 0.004 0.000 0.804 53 E CB -0.154 29.545 29.700 -0.000 0.000 0.741 53 E HN 0.184 nan 8.360 nan 0.000 0.458 54 V N 1.236 121.149 119.914 -0.001 0.000 2.323 54 V HA -0.237 3.882 4.120 -0.001 0.000 0.244 54 V C 2.399 178.498 176.094 0.009 0.000 1.041 54 V CA 1.318 63.617 62.300 -0.002 0.000 1.025 54 V CB -0.412 31.402 31.823 -0.016 0.000 0.656 54 V HN 0.240 nan 8.190 nan 0.000 0.451 55 M N -0.212 119.397 119.600 0.014 0.000 2.080 55 M HA -0.186 4.294 4.480 -0.001 0.000 0.260 55 M C 2.003 178.314 176.300 0.018 0.000 1.068 55 M CA 1.761 57.073 55.300 0.021 0.000 1.109 55 M CB -1.363 31.255 32.600 0.030 0.000 1.342 55 M HN 0.347 nan 8.290 nan 0.000 0.405 56 D N -0.024 120.386 120.400 0.017 0.000 2.117 56 D HA -0.178 4.462 4.640 -0.001 0.000 0.197 56 D C 2.042 178.355 176.300 0.023 0.000 0.987 56 D CA 1.129 55.139 54.000 0.018 0.000 0.829 56 D CB -0.286 40.523 40.800 0.015 0.000 0.961 56 D HN 0.510 nan 8.370 nan 0.000 0.460 57 Q N 0.327 120.139 119.800 0.020 0.000 2.079 57 Q HA -0.106 4.233 4.340 -0.001 0.000 0.200 57 Q C 2.049 178.070 176.000 0.035 0.000 0.974 57 Q CA 1.490 57.306 55.803 0.022 0.000 0.840 57 Q CB -0.022 28.725 28.738 0.014 0.000 0.898 57 Q HN 0.179 nan 8.270 nan 0.000 0.430 58 A N 0.754 123.595 122.820 0.036 0.000 1.883 58 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 58 A C 1.978 179.612 177.584 0.083 0.000 1.186 58 A CA 1.464 53.534 52.037 0.055 0.000 0.624 58 A CB -0.821 18.204 19.000 0.043 0.000 0.822 58 A HN 0.488 nan 8.150 nan 0.000 0.444 59 L N 0.012 121.269 121.223 0.056 0.000 2.056 59 L HA -0.099 4.241 4.340 -0.001 0.000 0.207 59 L C 2.289 179.226 176.870 0.112 0.000 1.078 59 L CA 2.649 57.525 54.840 0.060 0.000 0.749 59 L CB -0.698 41.368 42.059 0.012 0.000 0.901 59 L HN 0.622 nan 8.230 nan 0.000 0.433 60 E N -0.611 119.635 120.200 0.076 0.000 2.077 60 E HA -0.247 4.103 4.350 -0.001 0.000 0.193 60 E C 1.969 178.614 176.600 0.076 0.000 0.989 60 E CA 1.431 57.873 56.400 0.070 0.000 0.800 60 E CB -0.098 29.626 29.700 0.040 0.000 0.746 60 E HN 0.629 nan 8.360 nan 0.000 0.452 61 E N -0.572 119.670 120.200 0.070 0.000 2.110 61 E HA -0.214 4.136 4.350 -0.001 0.000 0.193 61 E C 1.831 178.457 176.600 0.043 0.000 0.988 61 E CA 1.066 57.488 56.400 0.038 0.000 0.804 61 E CB -0.217 29.500 29.700 0.027 0.000 0.745 61 E HN 0.394 nan 8.360 nan 0.000 0.458 62 Y N 1.311 121.613 120.300 0.003 0.000 2.181 62 Y HA -0.199 4.351 4.550 -0.001 0.000 0.288 62 Y C 1.913 177.850 175.900 0.061 0.000 1.146 62 Y CA 1.387 59.520 58.100 0.055 0.000 1.164 62 Y CB -0.144 38.395 38.460 0.132 0.000 0.982 62 Y HN -0.062 nan 8.280 nan 0.000 0.515 63 I N -0.004 120.750 120.570 0.307 0.000 2.202 63 I HA -0.300 3.870 4.170 -0.001 0.000 0.242 63 I C 2.417 178.559 176.117 0.042 0.000 1.091 63 I CA 1.483 62.905 61.300 0.204 0.000 1.368 63 I CB -0.393 37.711 38.000 0.173 0.000 1.058 63 I HN 0.129 nan 8.210 nan 0.000 0.410 64 R N 0.491 120.992 120.500 0.002 0.000 2.189 64 R HA -0.165 4.174 4.340 -0.001 0.000 0.223 64 R C 2.236 178.466 176.300 -0.116 0.000 1.092 64 R CA 0.968 57.044 56.100 -0.041 0.000 0.989 64 R CB -0.163 30.118 30.300 -0.032 0.000 0.876 64 R HN 0.356 nan 8.270 nan 0.000 0.457 65 K N -0.123 120.139 120.400 -0.230 0.000 2.044 65 K HA -0.087 4.233 4.320 -0.001 0.000 0.204 65 K C 1.027 177.345 176.600 -0.471 0.000 1.045 65 K CA 1.121 57.147 56.287 -0.436 0.000 0.951 65 K CB 0.154 32.217 32.500 -0.727 0.000 0.738 65 K HN 0.081 nan 8.250 nan 0.000 0.443 66 Y N -0.021 120.133 120.300 -0.243 0.000 2.497 66 Y HA 0.259 4.809 4.550 -0.000 0.000 0.265 66 Y C 0.510 176.342 175.900 -0.114 0.000 1.111 66 Y CA 0.127 58.087 58.100 -0.233 0.000 1.288 66 Y CB 0.656 38.847 38.460 -0.448 0.000 1.082 66 Y HN -0.078 nan 8.280 nan 0.000 0.536 67 L N 2.528 123.784 121.223 0.056 0.000 2.783 67 L HA 0.320 4.660 4.340 -0.001 0.000 0.265 67 L C -2.605 174.285 176.870 0.032 0.000 1.398 67 L CA -1.654 53.225 54.840 0.066 0.000 0.802 67 L CB 0.789 42.915 42.059 0.110 0.000 1.126 67 L HN -0.189 nan 8.230 nan 0.000 0.529 68 P HA 0.043 nan 4.420 nan 0.000 0.269 68 P C -0.317 176.988 177.300 0.008 0.000 1.209 68 P CA 0.551 63.649 63.100 -0.003 0.000 0.776 68 P CB 0.972 32.662 31.700 -0.018 0.000 0.876 69 D N -0.391 120.013 120.400 0.007 0.000 2.748 69 D HA -0.130 4.510 4.640 -0.001 0.000 0.189 69 D C 0.905 177.214 176.300 0.015 0.000 0.982 69 D CA 1.130 55.136 54.000 0.009 0.000 1.017 69 D CB -1.463 39.342 40.800 0.009 0.000 1.076 69 D HN 0.379 nan 8.370 nan 0.000 0.446 70 K N 0.336 120.750 120.400 0.023 0.000 2.296 70 K HA 0.249 4.569 4.320 -0.001 0.000 0.200 70 K C 1.267 177.882 176.600 0.025 0.000 1.048 70 K CA 0.596 56.900 56.287 0.028 0.000 0.966 70 K CB 0.304 32.829 32.500 0.042 0.000 0.754 70 K HN 0.308 nan 8.250 nan 0.000 0.466 71 L N 0.000 121.236 121.223 0.022 0.000 2.949 71 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 71 L CA 0.000 54.851 54.840 0.019 0.000 0.813 71 L CB 0.000 42.072 42.059 0.021 0.000 0.961 71 L HN 0.000 nan 8.230 nan 0.000 0.502