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 1yfb_1_A DATA FIRST_RESID 2 DATA SEQUENCE FMKSTGIVRK VDELGRVVIP IELRRTLGIA EKDALEIYVD DEKIILKKYK DATA SEQUENCE PN 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 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 2 F C 0.000 175.798 175.800 -0.003 0.000 0.967 2 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 2 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 3 M N 2.502 122.133 119.600 0.052 0.000 2.264 3 M HA 0.207 4.569 4.480 -0.197 0.000 0.352 3 M C -0.911 175.450 176.300 0.102 0.000 1.173 3 M CA -0.483 54.790 55.300 -0.045 0.000 1.075 3 M CB 1.056 33.658 32.600 0.003 0.000 1.621 3 M HN -0.021 8.385 8.290 0.195 0.000 0.457 4 K N 3.011 123.423 120.400 0.020 0.000 2.201 4 K HA 0.108 4.584 4.320 0.259 0.000 0.278 4 K C -0.587 176.056 176.600 0.070 0.000 1.027 4 K CA -0.220 56.142 56.287 0.125 0.000 0.909 4 K CB 0.651 33.197 32.500 0.076 0.000 1.062 4 K HN 0.198 8.393 8.250 -0.091 0.000 0.465 5 S N 3.593 119.341 115.700 0.079 0.000 2.607 5 S HA 0.292 4.781 4.470 0.031 0.000 0.303 5 S C 1.125 175.748 174.600 0.038 0.000 1.086 5 S CA -0.967 57.260 58.200 0.045 0.000 0.995 5 S CB 2.447 65.672 63.200 0.043 0.000 1.084 5 S HN 0.139 8.513 8.310 0.105 0.000 0.507 6 T N -0.857 113.712 114.554 0.025 0.000 2.833 6 T HA -0.192 4.171 4.350 0.022 0.000 0.269 6 T C 1.015 175.727 174.700 0.020 0.000 1.054 6 T CA 0.597 62.709 62.100 0.021 0.000 1.135 6 T CB 0.243 69.119 68.868 0.014 0.000 0.869 6 T HN 0.212 8.464 8.240 0.020 0.000 0.466 7 G N 2.180 110.991 108.800 0.019 0.000 2.289 7 G HA2 -0.324 3.646 3.960 0.016 0.000 0.280 7 G HA3 -0.324 3.646 3.960 0.017 0.000 0.280 7 G C -1.022 173.885 174.900 0.012 0.000 1.089 7 G CA 0.028 45.137 45.100 0.016 0.000 0.939 7 G HN -0.141 8.146 8.290 0.020 0.015 0.499 8 I N 0.260 120.836 120.570 0.011 0.000 2.433 8 I HA 0.130 4.304 4.170 0.008 0.000 0.292 8 I C -0.753 175.369 176.117 0.007 0.000 1.001 8 I CA -0.616 60.689 61.300 0.008 0.000 1.119 8 I CB 1.360 39.365 38.000 0.008 0.000 1.289 8 I HN -0.482 7.735 8.210 0.011 0.000 0.438 9 V N 6.019 125.937 119.914 0.006 0.000 2.628 9 V HA 0.302 4.426 4.120 0.006 0.000 0.306 9 V C -0.645 175.452 176.094 0.005 0.000 1.045 9 V CA -0.775 61.528 62.300 0.006 0.000 0.905 9 V CB 1.179 33.005 31.823 0.005 0.000 0.997 9 V HN 0.208 8.401 8.190 0.006 0.000 0.436 10 R N 6.039 126.542 120.500 0.005 0.000 2.854 10 R HA 0.271 4.614 4.340 0.004 0.000 0.271 10 R C -1.237 175.066 176.300 0.004 0.000 0.994 10 R CA -0.877 55.226 56.100 0.005 0.000 0.945 10 R CB 1.791 32.094 30.300 0.005 0.000 1.194 10 R HN 0.044 8.317 8.270 0.005 0.000 0.476 11 K N 2.920 123.322 120.400 0.004 0.000 2.185 11 K HA 0.078 4.400 4.320 0.003 0.000 0.271 11 K C -0.593 176.008 176.600 0.003 0.000 1.013 11 K CA -0.517 55.772 56.287 0.003 0.000 0.943 11 K CB 0.854 33.356 32.500 0.003 0.000 0.998 11 K HN 0.110 8.362 8.250 0.004 0.000 0.468 12 V N 2.778 122.694 119.914 0.003 0.000 2.488 12 V HA -0.051 4.070 4.120 0.003 0.000 0.277 12 V C 0.609 176.704 176.094 0.002 0.000 1.046 12 V CA -1.490 60.812 62.300 0.003 0.000 0.986 12 V CB -0.153 31.671 31.823 0.002 0.000 0.989 12 V HN 0.119 8.311 8.190 0.003 0.000 0.475 13 D N 7.632 128.033 120.400 0.002 0.000 2.447 13 D HA 0.050 4.692 4.640 0.002 0.000 0.265 13 D C 1.027 177.328 176.300 0.001 0.000 1.250 13 D CA -0.766 53.235 54.000 0.002 0.000 1.046 13 D CB 1.351 42.152 40.800 0.002 0.000 1.095 13 D HN -0.068 8.303 8.370 0.003 0.000 0.555 14 E N -2.257 117.944 120.200 0.001 0.000 2.118 14 E HA -0.264 4.087 4.350 0.001 0.000 0.195 14 E C 0.838 177.439 176.600 0.000 0.000 0.992 14 E CA 2.261 58.662 56.400 0.001 0.000 0.804 14 E CB -0.218 29.482 29.700 0.001 0.000 0.741 14 E HN 0.328 8.689 8.360 0.001 0.000 0.458 15 L N -2.030 119.193 121.223 0.000 0.000 2.554 15 L HA 0.062 4.401 4.340 -0.001 0.000 0.226 15 L C 0.057 176.927 176.870 -0.000 0.000 1.137 15 L CA -0.382 54.458 54.840 -0.000 0.000 0.863 15 L CB 0.580 42.639 42.059 -0.000 0.000 0.985 15 L HN -0.479 8.065 8.230 0.001 -0.313 0.451 16 G N -1.070 107.731 108.800 0.000 0.000 2.303 16 G HA2 -0.419 3.541 3.960 0.001 0.000 0.260 16 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.260 16 G C -1.210 173.691 174.900 0.001 0.000 1.106 16 G CA -0.010 45.091 45.100 0.001 0.000 0.900 16 G HN -0.548 7.568 8.290 0.001 0.175 0.495 17 R N -0.842 119.659 120.500 0.002 0.000 2.732 17 R HA 0.435 4.777 4.340 0.003 0.000 0.278 17 R C -1.480 174.823 176.300 0.004 0.000 0.976 17 R CA -1.241 54.861 56.100 0.003 0.000 0.963 17 R CB 2.939 33.241 30.300 0.003 0.000 1.150 17 R HN -0.205 8.316 8.270 0.002 -0.249 0.478 18 V N -1.926 117.991 119.914 0.005 0.000 2.864 18 V HA 0.342 4.465 4.120 0.006 0.000 0.314 18 V C -1.174 174.925 176.094 0.007 0.000 1.073 18 V CA -1.263 61.041 62.300 0.006 0.000 0.956 18 V CB 1.937 33.765 31.823 0.007 0.000 1.023 18 V HN 0.063 8.257 8.190 0.006 0.000 0.435 19 V N 3.003 122.921 119.914 0.007 0.000 2.513 19 V HA 0.207 4.332 4.120 0.008 0.000 0.299 19 V C -0.350 175.749 176.094 0.008 0.000 1.035 19 V CA -0.966 61.338 62.300 0.007 0.000 0.889 19 V CB 1.058 32.885 31.823 0.006 0.000 0.988 19 V HN 0.028 8.222 8.190 0.006 0.000 0.440 20 I N 7.906 128.481 120.570 0.008 0.000 2.474 20 I HA 0.247 4.421 4.170 0.008 0.000 0.287 20 I C -1.561 174.560 176.117 0.007 0.000 1.048 20 I CA -3.523 57.782 61.300 0.008 0.000 1.383 20 I CB 0.285 38.291 38.000 0.009 0.000 1.412 20 I HN 0.182 8.397 8.210 0.009 0.000 0.531 21 P HA 0.015 4.438 4.420 0.006 0.000 0.266 21 P C 0.539 177.842 177.300 0.006 0.000 1.195 21 P CA -0.318 62.785 63.100 0.006 0.000 0.768 21 P CB 0.680 32.383 31.700 0.006 0.000 0.838 22 I N 4.044 124.617 120.570 0.005 0.000 2.335 22 I HA -0.460 3.713 4.170 0.006 0.000 0.251 22 I C 1.363 177.483 176.117 0.005 0.000 1.129 22 I CA 2.656 63.959 61.300 0.005 0.000 1.402 22 I CB 0.096 38.099 38.000 0.005 0.000 1.069 22 I HN 0.303 8.516 8.210 0.005 0.000 0.424 23 E N -1.427 118.776 120.200 0.004 0.000 2.118 23 E HA -0.339 4.013 4.350 0.003 0.000 0.195 23 E C 2.185 178.787 176.600 0.003 0.000 0.992 23 E CA 3.186 59.588 56.400 0.003 0.000 0.804 23 E CB -0.446 29.256 29.700 0.004 0.000 0.741 23 E HN 0.459 8.803 8.360 0.004 0.019 0.458 24 L N -2.525 118.700 121.223 0.004 0.000 2.270 24 L HA -0.171 4.170 4.340 0.001 0.000 0.210 24 L C 2.205 179.078 176.870 0.004 0.000 1.104 24 L CA 1.982 56.824 54.840 0.003 0.000 0.804 24 L CB -0.275 41.786 42.059 0.003 0.000 0.937 24 L HN -0.232 7.872 8.230 0.004 0.128 0.450 25 R N -0.289 120.214 120.500 0.006 0.000 2.091 25 R HA -0.419 3.927 4.340 0.010 0.000 0.238 25 R C 2.378 178.682 176.300 0.007 0.000 1.136 25 R CA 4.265 60.369 56.100 0.008 0.000 0.959 25 R CB -0.458 29.847 30.300 0.008 0.000 0.856 25 R HN -0.142 8.030 8.270 0.006 0.102 0.437 26 R N -2.521 117.981 120.500 0.005 0.000 2.062 26 R HA -0.159 4.183 4.340 0.004 0.000 0.229 26 R C 2.982 179.284 176.300 0.002 0.000 1.128 26 R CA 3.500 59.602 56.100 0.004 0.000 0.960 26 R CB -0.076 30.226 30.300 0.003 0.000 0.855 26 R HN -0.179 8.093 8.270 0.004 0.000 0.432 27 T N 2.231 116.786 114.554 0.001 0.000 2.833 27 T HA -0.274 4.075 4.350 -0.002 0.000 0.269 27 T C 1.267 175.966 174.700 -0.001 0.000 1.054 27 T CA 4.023 66.122 62.100 -0.001 0.000 1.135 27 T CB -0.089 68.778 68.868 -0.002 0.000 0.869 27 T HN -0.491 7.750 8.240 0.002 0.000 0.466 28 L N -1.283 119.941 121.223 0.001 0.000 2.591 28 L HA 0.119 4.458 4.340 -0.001 0.000 0.228 28 L C -0.101 176.773 176.870 0.007 0.000 1.133 28 L CA -0.534 54.307 54.840 0.003 0.000 0.880 28 L CB 0.498 42.560 42.059 0.005 0.000 1.033 28 L HN -0.330 7.880 8.230 0.003 0.021 0.450 29 G N -0.323 108.481 108.800 0.006 0.000 2.272 29 G HA2 -0.330 3.633 3.960 0.006 0.000 0.280 29 G HA3 -0.330 3.634 3.960 0.006 0.000 0.280 29 G C -0.257 174.651 174.900 0.013 0.000 1.067 29 G CA 0.672 45.776 45.100 0.007 0.000 0.902 29 G HN -0.610 7.500 8.290 0.005 0.183 0.500 30 I N -0.084 120.495 120.570 0.014 0.000 2.474 30 I HA 0.138 4.323 4.170 0.025 0.000 0.294 30 I C -1.918 174.209 176.117 0.017 0.000 1.005 30 I CA -2.587 58.725 61.300 0.020 0.000 1.113 30 I CB 0.651 38.665 38.000 0.023 0.000 1.289 30 I HN -0.368 7.849 8.210 0.012 0.000 0.436 31 A N 5.868 128.699 122.820 0.019 0.000 2.569 31 A HA 0.372 4.700 4.320 0.014 0.000 0.290 31 A C -2.097 175.498 177.584 0.019 0.000 1.136 31 A CA -1.629 50.418 52.037 0.016 0.000 0.710 31 A CB 2.865 21.873 19.000 0.013 0.000 1.303 31 A HN 0.389 8.790 8.150 0.024 -0.237 0.413 32 E N 0.041 120.250 120.200 0.016 0.000 2.467 32 E HA -0.347 4.014 4.350 0.018 0.000 0.264 32 E C 0.224 176.835 176.600 0.019 0.000 1.020 32 E CA 1.505 57.915 56.400 0.016 0.000 0.945 32 E CB 0.031 29.739 29.700 0.013 0.000 0.942 32 E HN 0.066 8.434 8.360 0.013 0.000 0.449 33 K N 0.376 120.789 120.400 0.022 0.000 3.547 33 K HA -0.352 3.984 4.320 0.025 0.000 0.309 33 K C -1.067 175.553 176.600 0.033 0.000 1.324 33 K CA 1.223 57.525 56.287 0.025 0.000 0.988 33 K CB -0.118 32.393 32.500 0.019 0.000 1.261 33 K HN 0.326 8.589 8.250 0.021 0.000 0.444 34 D N -0.871 119.551 120.400 0.036 0.000 2.377 34 D HA 0.003 4.669 4.640 0.044 0.000 0.245 34 D C -1.201 175.145 176.300 0.077 0.000 1.196 34 D CA 0.630 54.660 54.000 0.049 0.000 0.962 34 D CB 0.931 41.756 40.800 0.042 0.000 1.127 34 D HN -0.588 7.701 8.370 0.032 0.100 0.471 35 A N -0.351 122.540 122.820 0.119 0.000 2.304 35 A HA 0.418 4.827 4.320 0.149 0.000 0.323 35 A C -1.727 175.986 177.584 0.215 0.000 1.195 35 A CA -0.738 51.421 52.037 0.203 0.000 0.826 35 A CB 1.590 20.812 19.000 0.370 0.000 1.184 35 A HN 0.159 8.371 8.150 0.104 0.000 0.496 36 L N 2.295 123.593 121.223 0.124 0.000 2.325 36 L HA 0.367 4.788 4.340 0.135 0.000 0.278 36 L C -0.488 176.374 176.870 -0.013 0.000 1.023 36 L CA -1.039 53.854 54.840 0.089 0.000 0.811 36 L CB 1.591 43.678 42.059 0.047 0.000 1.249 36 L HN 0.399 8.677 8.230 0.079 0.000 0.431 37 E N 2.620 122.839 120.200 0.032 0.000 2.179 37 E HA 0.314 4.476 4.350 -0.312 0.000 0.275 37 E C -1.681 174.992 176.600 0.122 0.000 0.945 37 E CA -1.621 54.738 56.400 -0.068 0.000 0.792 37 E CB 3.060 32.808 29.700 0.080 0.000 1.125 37 E HN 0.161 8.600 8.360 0.131 0.000 0.397 38 I N 3.914 124.502 120.570 0.030 0.000 2.404 38 I HA 0.263 4.548 4.170 0.191 0.000 0.293 38 I C -0.315 175.858 176.117 0.093 0.000 0.992 38 I CA -1.180 60.187 61.300 0.112 0.000 1.149 38 I CB 1.740 39.740 38.000 0.001 0.000 1.315 38 I HN 0.365 8.505 8.210 -0.118 0.000 0.446 39 Y N 6.671 126.952 120.300 -0.030 0.000 2.549 39 Y HA 0.207 4.742 4.550 -0.024 0.000 0.339 39 Y C -1.287 174.604 175.900 -0.016 0.000 1.053 39 Y CA -1.121 56.966 58.100 -0.021 0.000 1.105 39 Y CB 4.031 42.485 38.460 -0.010 0.000 1.258 39 Y HN 0.595 9.006 8.280 0.393 0.105 0.478 40 V N 3.352 123.327 119.914 0.102 0.000 2.525 40 V HA 0.442 4.733 4.120 0.068 -0.131 0.299 40 V C -1.501 174.633 176.094 0.067 0.000 1.034 40 V CA -1.127 61.211 62.300 0.064 0.000 0.863 40 V CB 2.283 34.115 31.823 0.015 0.000 0.999 40 V HN 0.278 8.507 8.190 0.066 0.000 0.423 41 D N 7.955 128.392 120.400 0.062 0.000 2.753 41 D HA 0.074 4.740 4.640 0.043 0.000 0.224 41 D C -1.044 175.276 176.300 0.034 0.000 1.213 41 D CA -0.644 53.386 54.000 0.050 0.000 0.833 41 D CB 3.185 44.023 40.800 0.064 0.000 1.607 41 D HN 0.549 8.954 8.370 0.059 0.000 0.463 42 D N 1.197 121.613 120.400 0.026 0.000 2.692 42 D HA -0.460 4.190 4.640 0.017 0.000 0.233 42 D C -0.097 176.214 176.300 0.018 0.000 1.172 42 D CA 1.469 55.481 54.000 0.020 0.000 0.636 42 D CB -0.765 40.047 40.800 0.020 0.000 1.028 42 D HN 0.318 8.704 8.370 0.026 0.000 0.419 43 E N -8.777 111.434 120.200 0.017 0.000 3.253 43 E HA -0.441 3.916 4.350 0.013 0.000 0.284 43 E C -1.064 175.546 176.600 0.017 0.000 0.958 43 E CA 1.295 57.703 56.400 0.014 0.000 0.917 43 E CB -0.885 28.822 29.700 0.011 0.000 1.466 43 E HN 0.420 8.788 8.360 0.017 0.003 0.455 44 K N -2.311 118.102 120.400 0.022 0.000 2.318 44 K HA 0.277 4.609 4.320 0.019 0.000 0.249 44 K C -1.761 174.858 176.600 0.033 0.000 0.942 44 K CA -1.723 54.578 56.287 0.023 0.000 0.808 44 K CB 2.914 35.427 32.500 0.021 0.000 1.189 44 K HN -0.007 8.052 8.250 0.025 0.206 0.428 45 I N 1.739 122.329 120.570 0.032 0.000 2.331 45 I HA 0.378 4.744 4.170 0.059 -0.160 0.292 45 I C -0.182 175.964 176.117 0.049 0.000 0.998 45 I CA -1.020 60.307 61.300 0.046 0.000 1.267 45 I CB 1.214 39.234 38.000 0.034 0.000 1.386 45 I HN 0.313 8.538 8.210 0.025 0.000 0.476 46 I N 8.387 129.006 120.570 0.081 0.000 2.330 46 I HA 0.157 4.328 4.170 0.002 0.000 0.289 46 I C -1.659 174.490 176.117 0.053 0.000 1.001 46 I CA -0.823 60.496 61.300 0.032 0.000 1.193 46 I CB 1.650 39.644 38.000 -0.009 0.000 1.345 46 I HN 0.339 8.513 8.210 0.131 0.115 0.461 47 L N 8.375 129.608 121.223 0.017 0.000 2.307 47 L HA 0.689 5.265 4.340 0.108 -0.171 0.284 47 L C -0.600 176.264 176.870 -0.011 0.000 1.023 47 L CA -1.077 53.787 54.840 0.040 0.000 0.810 47 L CB 1.410 43.490 42.059 0.035 0.000 1.231 47 L HN 0.390 8.620 8.230 0.000 0.000 0.423 48 K N 1.974 122.379 120.400 0.008 0.000 2.495 48 K HA 0.489 4.796 4.320 -0.022 0.000 0.268 48 K C -2.131 174.508 176.600 0.065 0.000 1.008 48 K CA -1.970 54.309 56.287 -0.014 0.000 0.882 48 K CB 3.124 35.549 32.500 -0.125 0.000 1.443 48 K HN 0.490 8.787 8.250 0.078 0.000 0.447 49 K N 0.660 121.096 120.400 0.060 0.000 2.469 49 K HA -0.236 4.148 4.320 0.108 0.000 0.274 49 K C -1.132 175.587 176.600 0.199 0.000 0.983 49 K CA 1.300 57.650 56.287 0.104 0.000 0.974 49 K CB 0.598 33.133 32.500 0.058 0.000 0.913 49 K HN 0.145 8.411 8.250 0.026 0.000 0.493 50 Y N 6.713 127.039 120.300 0.043 0.000 2.335 50 Y HA 0.073 4.673 4.550 0.085 0.000 0.339 50 Y C -1.046 174.878 175.900 0.040 0.000 0.987 50 Y CA -1.271 56.863 58.100 0.057 0.000 1.140 50 Y CB 1.156 39.645 38.460 0.049 0.000 1.173 50 Y HN -0.349 8.086 8.280 0.257 0.000 0.486 51 K N 8.142 128.478 120.400 -0.106 0.000 2.234 51 K HA 0.298 4.460 4.320 -0.264 0.000 0.277 51 K C -2.131 174.116 176.600 -0.588 0.000 1.038 51 K CA -3.519 52.596 56.287 -0.287 0.000 0.888 51 K CB 0.778 33.238 32.500 -0.066 0.000 1.091 51 K HN 0.273 8.665 8.250 0.236 0.000 0.467 52 P HA 0.043 4.034 4.420 -0.715 0.000 0.268 52 P C -1.874 175.306 177.300 -0.200 0.000 1.205 52 P CA -0.008 62.805 63.100 -0.478 0.000 0.771 52 P CB 0.832 32.359 31.700 -0.288 0.000 0.858 53 N N 0.000 118.646 118.700 -0.090 0.000 1.763 53 N HA 0.000 4.723 4.740 -0.028 0.000 0.220 53 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 53 N CB 0.000 38.511 38.487 0.039 0.000 1.341 53 N HN 0.000 8.341 8.380 -0.065 0.000 0.667