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 2xf7_1_B DATA FIRST_RESID 2 DATA SEQUENCE SESLLYGYFL DSWLDGTASE ELLRVAVNAG DLTQEEADKI MSYPWGAWN 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.588 174.600 -0.019 0.000 1.055 2 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 3 E N 1.472 121.653 120.200 -0.032 0.000 2.481 3 E HA 0.324 4.762 4.350 0.147 0.000 0.263 3 E C 0.140 176.755 176.600 0.024 0.000 0.992 3 E CA 0.487 56.863 56.400 -0.040 0.000 0.938 3 E CB 0.394 30.062 29.700 -0.053 0.000 0.933 3 E HN 0.557 nan 8.360 nan 0.000 0.453 4 S N 3.820 119.559 115.700 0.066 0.000 2.560 4 S HA 0.007 4.565 4.470 0.147 0.000 0.284 4 S C 1.406 176.090 174.600 0.141 0.000 1.327 4 S CA -0.420 57.848 58.200 0.112 0.000 1.055 4 S CB 0.448 63.746 63.200 0.163 0.000 0.868 4 S HN 0.506 nan 8.310 nan 0.000 0.506 5 L N 2.479 123.764 121.223 0.102 0.000 2.127 5 L HA -0.130 4.298 4.340 0.147 0.000 0.211 5 L C 1.562 178.496 176.870 0.107 0.000 1.089 5 L CA 1.259 56.149 54.840 0.084 0.000 0.757 5 L CB -0.376 41.707 42.059 0.041 0.000 0.899 5 L HN 0.648 nan 8.230 nan 0.000 0.434 6 L N -1.912 119.399 121.223 0.145 0.000 2.611 6 L HA -0.082 4.346 4.340 0.147 0.000 0.229 6 L C 2.046 179.090 176.870 0.289 0.000 1.137 6 L CA -0.204 54.725 54.840 0.148 0.000 0.901 6 L CB -0.446 41.693 42.059 0.132 0.000 1.098 6 L HN 0.162 nan 8.230 nan 0.000 0.456 7 Y N 1.489 121.899 120.300 0.182 0.000 2.081 7 Y HA -0.273 4.372 4.550 0.159 0.000 0.280 7 Y C 2.296 178.271 175.900 0.126 0.000 1.163 7 Y CA 1.926 60.127 58.100 0.168 0.000 1.135 7 Y CB -0.397 38.117 38.460 0.090 0.000 0.970 7 Y HN 0.151 nan 8.280 nan 0.000 0.498 8 G N -1.440 107.435 108.800 0.125 0.000 2.418 8 G HA2 -0.358 3.690 3.960 0.147 0.000 0.217 8 G HA3 -0.358 3.690 3.960 0.147 0.000 0.217 8 G C 1.584 176.451 174.900 -0.056 0.000 1.158 8 G CA 0.932 46.037 45.100 0.007 0.000 0.771 8 G HN 0.592 nan 8.290 nan 0.000 0.545 9 Y N 0.784 120.990 120.300 -0.157 0.000 2.128 9 Y HA -0.143 4.487 4.550 0.133 0.000 0.284 9 Y C 2.359 178.068 175.900 -0.318 0.000 1.154 9 Y CA 1.776 59.714 58.100 -0.270 0.000 1.149 9 Y CB -0.340 37.873 38.460 -0.411 0.000 0.976 9 Y HN 0.166 nan 8.280 nan 0.000 0.505 10 F N -0.909 119.008 119.950 -0.055 0.000 2.206 10 F HA -0.132 4.453 4.527 0.096 0.000 0.298 10 F C 2.154 177.803 175.800 -0.252 0.000 1.090 10 F CA 1.105 59.016 58.000 -0.148 0.000 1.323 10 F CB -1.010 37.954 39.000 -0.060 0.000 1.028 10 F HN 0.171 nan 8.300 nan 0.000 0.492 11 L N 0.609 121.679 121.223 -0.254 0.000 2.046 11 L HA -0.219 4.209 4.340 0.147 0.000 0.208 11 L C 1.918 178.614 176.870 -0.290 0.000 1.077 11 L CA 2.073 56.670 54.840 -0.404 0.000 0.747 11 L CB -1.102 40.556 42.059 -0.667 0.000 0.896 11 L HN 0.139 nan 8.230 nan 0.000 0.432 12 D N -1.590 118.654 120.400 -0.259 0.000 2.144 12 D HA -0.224 4.504 4.640 0.147 0.000 0.199 12 D C 2.285 178.466 176.300 -0.198 0.000 0.984 12 D CA 1.329 55.208 54.000 -0.202 0.000 0.834 12 D CB -0.043 40.664 40.800 -0.155 0.000 0.955 12 D HN 0.402 nan 8.370 nan 0.000 0.465 13 S N -0.973 114.591 115.700 -0.226 0.000 2.383 13 S HA -0.134 4.424 4.470 0.147 0.000 0.227 13 S C 1.710 176.278 174.600 -0.052 0.000 1.026 13 S CA 0.959 59.062 58.200 -0.162 0.000 0.981 13 S CB -0.639 62.468 63.200 -0.156 0.000 0.818 13 S HN 0.566 nan 8.310 nan 0.000 0.472 14 W N 1.620 122.805 121.300 -0.191 0.000 2.379 14 W HA -0.073 4.639 4.660 0.087 0.000 0.307 14 W C 1.594 177.901 176.519 -0.353 0.000 1.200 14 W CA 0.900 58.151 57.345 -0.156 0.000 1.297 14 W CB -0.563 28.828 29.460 -0.116 0.000 1.140 14 W HN 0.316 nan 8.180 nan 0.000 0.507 15 L N 1.272 122.355 121.223 -0.233 0.000 2.083 15 L HA -0.254 4.174 4.340 0.147 0.000 0.209 15 L C 2.082 178.703 176.870 -0.414 0.000 1.083 15 L CA 2.048 56.605 54.840 -0.472 0.000 0.752 15 L CB -0.991 40.590 42.059 -0.796 0.000 0.899 15 L HN -0.012 nan 8.230 nan 0.000 0.433 16 D N -0.590 119.628 120.400 -0.303 0.000 2.349 16 D HA 0.010 4.738 4.640 0.147 0.000 0.224 16 D C 1.447 177.480 176.300 -0.446 0.000 1.029 16 D CA 0.709 54.556 54.000 -0.254 0.000 0.879 16 D CB -0.025 40.704 40.800 -0.119 0.000 0.906 16 D HN 0.238 nan 8.370 nan 0.000 0.528 17 G N 0.059 108.397 108.800 -0.770 0.000 2.155 17 G HA2 -0.342 3.706 3.960 0.147 0.000 0.257 17 G HA3 -0.342 3.706 3.960 0.147 0.000 0.257 17 G C 1.036 175.745 174.900 -0.319 0.000 0.983 17 G CA 1.039 45.465 45.100 -1.124 0.000 0.676 17 G HN 0.623 nan 8.290 nan 0.000 0.528 18 T N -3.247 111.204 114.554 -0.171 0.000 3.065 18 T HA 0.662 5.100 4.350 0.147 0.000 0.252 18 T C 1.043 175.797 174.700 0.091 0.000 1.099 18 T CA 1.417 63.510 62.100 -0.012 0.000 1.063 18 T CB 0.670 69.510 68.868 -0.046 0.000 0.948 18 T HN 1.645 nan 8.240 nan 0.000 0.506 19 A N 1.428 124.330 122.820 0.137 0.000 2.350 19 A HA 0.808 5.216 4.320 0.147 0.000 0.324 19 A C 0.265 178.075 177.584 0.376 0.000 1.118 19 A CA -0.605 51.588 52.037 0.260 0.000 0.783 19 A CB 1.631 20.826 19.000 0.325 0.000 1.236 19 A HN 0.522 nan 8.150 nan 0.000 0.457 20 S N 0.135 116.018 115.700 0.305 0.000 2.837 20 S HA 0.429 4.988 4.470 0.147 0.000 0.314 20 S C 0.853 175.708 174.600 0.426 0.000 1.098 20 S CA 0.205 58.555 58.200 0.250 0.000 0.903 20 S CB 0.790 63.978 63.200 -0.020 0.000 1.310 20 S HN 0.785 nan 8.310 nan 0.000 0.581 21 E N 0.513 120.936 120.200 0.372 0.000 2.204 21 E HA -0.185 4.253 4.350 0.147 0.000 0.195 21 E C 1.553 178.214 176.600 0.102 0.000 0.990 21 E CA 1.286 57.818 56.400 0.220 0.000 0.821 21 E CB -0.216 29.570 29.700 0.144 0.000 0.750 21 E HN 0.690 nan 8.360 nan 0.000 0.477 22 E N 0.598 120.850 120.200 0.086 0.000 2.058 22 E HA -0.225 4.213 4.350 0.147 0.000 0.194 22 E C 2.298 178.925 176.600 0.045 0.000 0.997 22 E CA 1.214 57.643 56.400 0.048 0.000 0.801 22 E CB -0.209 29.515 29.700 0.041 0.000 0.746 22 E HN 0.368 nan 8.360 nan 0.000 0.450 23 L N 0.955 122.225 121.223 0.079 0.000 2.109 23 L HA -0.123 4.305 4.340 0.147 0.000 0.207 23 L C 2.307 179.146 176.870 -0.052 0.000 1.086 23 L CA 0.736 55.614 54.840 0.063 0.000 0.760 23 L CB -0.034 42.115 42.059 0.150 0.000 0.910 23 L HN 0.127 nan 8.230 nan 0.000 0.437 24 L N -0.384 120.811 121.223 -0.046 0.000 2.083 24 L HA -0.242 4.186 4.340 0.147 0.000 0.209 24 L C 2.776 179.550 176.870 -0.160 0.000 1.083 24 L CA 1.386 56.115 54.840 -0.185 0.000 0.752 24 L CB -0.673 41.305 42.059 -0.134 0.000 0.899 24 L HN 0.326 nan 8.230 nan 0.000 0.433 25 R N 0.194 120.649 120.500 -0.074 0.000 2.091 25 R HA -0.149 4.279 4.340 0.147 0.000 0.238 25 R C 2.230 178.493 176.300 -0.063 0.000 1.136 25 R CA 1.559 57.625 56.100 -0.056 0.000 0.959 25 R CB -0.195 30.091 30.300 -0.023 0.000 0.856 25 R HN 0.131 nan 8.270 nan 0.000 0.437 26 V N 0.921 120.802 119.914 -0.056 0.000 2.343 26 V HA -0.212 3.996 4.120 0.147 0.000 0.247 26 V C 2.464 178.514 176.094 -0.074 0.000 1.051 26 V CA 1.909 64.185 62.300 -0.039 0.000 1.036 26 V CB -0.684 31.138 31.823 -0.003 0.000 0.654 26 V HN 0.568 nan 8.190 nan 0.000 0.451 27 A N -0.317 122.398 122.820 -0.175 0.000 1.902 27 A HA -0.153 4.255 4.320 0.147 0.000 0.217 27 A C 2.389 179.880 177.584 -0.155 0.000 1.181 27 A CA 2.042 53.926 52.037 -0.256 0.000 0.623 27 A CB -0.648 17.888 19.000 -0.774 0.000 0.818 27 A HN 0.333 nan 8.150 nan 0.000 0.443 28 V N 0.697 120.525 119.914 -0.144 0.000 2.295 28 V HA -0.299 3.909 4.120 0.147 0.000 0.246 28 V C 2.175 178.241 176.094 -0.047 0.000 1.049 28 V CA 2.284 64.534 62.300 -0.082 0.000 1.024 28 V CB -1.138 30.640 31.823 -0.075 0.000 0.648 28 V HN 0.650 nan 8.190 nan 0.000 0.447 29 N N 0.288 118.963 118.700 -0.043 0.000 2.166 29 N HA -0.148 4.681 4.740 0.147 0.000 0.186 29 N C 1.764 177.266 175.510 -0.012 0.000 1.019 29 N CA 1.165 54.201 53.050 -0.022 0.000 0.856 29 N CB -0.260 38.216 38.487 -0.018 0.000 0.993 29 N HN 0.492 nan 8.380 nan 0.000 0.426 30 A N 0.375 123.188 122.820 -0.012 0.000 2.168 30 A HA 0.213 4.621 4.320 0.147 0.000 0.215 30 A C 1.659 179.250 177.584 0.011 0.000 1.152 30 A CA 1.042 53.083 52.037 0.006 0.000 0.716 30 A CB -0.406 18.606 19.000 0.020 0.000 0.794 30 A HN 0.380 nan 8.150 nan 0.000 0.465 31 G N -0.816 107.986 108.800 0.003 0.000 2.136 31 G HA2 -0.237 3.811 3.960 0.147 0.000 0.242 31 G HA3 -0.237 3.811 3.960 0.147 0.000 0.242 31 G C 0.321 175.241 174.900 0.032 0.000 0.989 31 G CA 0.566 45.673 45.100 0.013 0.000 0.682 31 G HN 0.435 nan 8.290 nan 0.000 0.522 32 D N -0.294 120.130 120.400 0.040 0.000 2.348 32 D HA 0.243 4.971 4.640 0.147 0.000 0.211 32 D C 1.270 177.640 176.300 0.117 0.000 0.998 32 D CA 0.730 54.793 54.000 0.105 0.000 0.873 32 D CB 0.517 41.435 40.800 0.197 0.000 0.925 32 D HN 0.501 nan 8.370 nan 0.000 0.524 33 L N -0.251 120.988 121.223 0.026 0.000 2.424 33 L HA 0.271 4.699 4.340 0.147 0.000 0.258 33 L C 0.160 177.036 176.870 0.010 0.000 0.995 33 L CA -0.797 54.064 54.840 0.034 0.000 0.821 33 L CB 2.414 44.436 42.059 -0.061 0.000 1.383 33 L HN -0.184 nan 8.230 nan 0.000 0.410 34 T N -2.502 112.070 114.554 0.030 0.000 2.847 34 T HA 0.155 4.593 4.350 0.147 0.000 0.279 34 T C 0.555 175.250 174.700 -0.008 0.000 0.984 34 T CA -0.385 61.719 62.100 0.006 0.000 0.988 34 T CB 1.715 70.587 68.868 0.006 0.000 1.040 34 T HN 0.591 nan 8.240 nan 0.000 0.528 35 Q N 0.305 120.094 119.800 -0.018 0.000 2.084 35 Q HA -0.147 4.281 4.340 0.147 0.000 0.202 35 Q C 2.162 178.149 176.000 -0.022 0.000 0.978 35 Q CA 2.299 58.086 55.803 -0.028 0.000 0.844 35 Q CB -0.502 28.221 28.738 -0.025 0.000 0.898 35 Q HN 0.937 nan 8.270 nan 0.000 0.426 36 E N -0.197 119.996 120.200 -0.012 0.000 2.085 36 E HA -0.245 4.193 4.350 0.147 0.000 0.194 36 E C 1.698 178.306 176.600 0.013 0.000 0.994 36 E CA 1.429 57.824 56.400 -0.009 0.000 0.801 36 E CB -0.055 29.636 29.700 -0.015 0.000 0.743 36 E HN 0.540 nan 8.360 nan 0.000 0.453 37 E N -0.002 120.222 120.200 0.041 0.000 2.077 37 E HA -0.190 4.248 4.350 0.147 0.000 0.193 37 E C 2.060 178.737 176.600 0.130 0.000 0.989 37 E CA 0.920 57.415 56.400 0.158 0.000 0.800 37 E CB -0.153 29.689 29.700 0.236 0.000 0.746 37 E HN 0.391 nan 8.360 nan 0.000 0.452 38 A N 1.665 124.486 122.820 0.002 0.000 1.902 38 A HA -0.228 4.180 4.320 0.147 0.000 0.217 38 A C 1.678 179.175 177.584 -0.145 0.000 1.181 38 A CA 1.783 53.755 52.037 -0.109 0.000 0.623 38 A CB -0.384 18.541 19.000 -0.124 0.000 0.818 38 A HN 0.104 nan 8.150 nan 0.000 0.443 39 D N -0.154 120.197 120.400 -0.082 0.000 2.144 39 D HA -0.113 4.615 4.640 0.147 0.000 0.199 39 D C 1.928 178.188 176.300 -0.066 0.000 0.984 39 D CA 1.296 55.246 54.000 -0.083 0.000 0.834 39 D CB -0.230 40.543 40.800 -0.044 0.000 0.955 39 D HN 0.520 nan 8.370 nan 0.000 0.465 40 K N 0.264 120.669 120.400 0.008 0.000 2.026 40 K HA -0.041 4.367 4.320 0.147 0.000 0.208 40 K C 2.335 179.004 176.600 0.115 0.000 1.048 40 K CA 0.627 56.969 56.287 0.093 0.000 0.929 40 K CB -0.077 32.539 32.500 0.193 0.000 0.713 40 K HN 0.154 nan 8.250 nan 0.000 0.439 41 I N 1.199 121.755 120.570 -0.024 0.000 2.208 41 I HA -0.289 3.969 4.170 0.147 0.000 0.245 41 I C 2.319 178.044 176.117 -0.655 0.000 1.097 41 I CA 1.353 62.469 61.300 -0.307 0.000 1.363 41 I CB -0.200 37.500 38.000 -0.499 0.000 1.051 41 I HN 0.197 nan 8.210 nan 0.000 0.413 42 M N 0.115 119.284 119.600 -0.718 0.000 2.549 42 M HA -0.115 4.453 4.480 0.147 0.000 0.260 42 M C 2.319 178.526 176.300 -0.154 0.000 1.076 42 M CA 1.324 56.166 55.300 -0.764 0.000 1.090 42 M CB -0.466 31.830 32.600 -0.507 0.000 1.418 42 M HN 0.352 nan 8.290 nan 0.000 0.486 43 S N -0.683 114.974 115.700 -0.072 0.000 2.453 43 S HA -0.036 4.522 4.470 0.147 0.000 0.231 43 S C 0.549 175.166 174.600 0.029 0.000 1.005 43 S CA 0.038 58.228 58.200 -0.016 0.000 0.949 43 S CB -0.378 62.773 63.200 -0.080 0.000 0.774 43 S HN 0.389 nan 8.310 nan 0.000 0.510 44 Y N 2.972 123.290 120.300 0.029 0.000 2.298 44 Y HA 0.413 5.053 4.550 0.151 0.000 0.329 44 Y C -2.131 173.993 175.900 0.373 0.000 1.293 44 Y CA -2.320 55.861 58.100 0.135 0.000 1.388 44 Y CB 0.366 38.871 38.460 0.075 0.000 1.309 44 Y HN 0.114 nan 8.280 nan 0.000 0.544 45 P HA -0.069 nan 4.420 nan 0.000 0.281 45 P C -0.883 176.526 177.300 0.182 0.000 1.286 45 P CA -0.297 62.972 63.100 0.281 0.000 0.772 45 P CB 0.105 31.892 31.700 0.145 0.000 0.862 46 W N 4.777 126.013 121.300 -0.106 0.000 2.347 46 W HA 0.296 5.017 4.660 0.102 0.000 0.333 46 W C 1.118 177.394 176.519 -0.404 0.000 1.383 46 W CA 2.088 58.996 57.345 -0.728 0.000 1.283 46 W CB -0.038 28.871 29.460 -0.918 0.000 1.253 46 W HN 0.850 nan 8.180 nan 0.000 0.563 47 G N 3.521 111.543 108.800 -1.297 0.000 2.168 47 G HA2 -0.364 3.684 3.960 0.147 0.000 0.263 47 G HA3 -0.364 3.684 3.960 0.147 0.000 0.263 47 G C 1.012 175.643 174.900 -0.448 0.000 0.977 47 G CA 0.365 44.794 45.100 -1.119 0.000 0.659 47 G HN 1.380 nan 8.290 nan 0.000 0.533 48 A N -0.912 121.742 122.820 -0.277 0.000 1.978 48 A HA 0.075 4.483 4.320 0.147 0.000 0.220 48 A C 1.650 179.378 177.584 0.241 0.000 1.170 48 A CA 2.029 54.053 52.037 -0.022 0.000 0.636 48 A CB -0.371 18.611 19.000 -0.029 0.000 0.810 48 A HN 0.749 nan 8.150 nan 0.000 0.448 49 W N -0.138 121.067 121.300 -0.158 0.000 3.102 49 W HA 0.335 5.086 4.660 0.153 0.000 0.401 49 W C 0.600 177.025 176.519 -0.157 0.000 1.070 49 W CA -1.489 55.779 57.345 -0.128 0.000 1.921 49 W CB -1.440 27.956 29.460 -0.107 0.000 1.118 49 W HN 0.397 nan 8.180 nan 0.000 0.647 50 N N 0.000 118.692 118.700 -0.013 0.000 1.763 50 N HA 0.000 4.828 4.740 0.147 0.000 0.220 50 N CA 0.000 52.997 53.050 -0.089 0.000 0.885 50 N CB 0.000 38.367 38.487 -0.201 0.000 1.341 50 N HN 0.000 nan 8.380 nan 0.000 0.667