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 1ysf_1_B 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 0.000 175.797 175.800 -0.005 0.000 0.967 2 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 2 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 3 M N 3.530 123.234 119.600 0.174 0.000 2.146 3 M HA 0.137 4.669 4.480 0.087 0.000 0.357 3 M C -0.822 175.503 176.300 0.042 0.000 1.261 3 M CA -0.078 55.276 55.300 0.090 0.000 1.106 3 M CB 0.521 33.168 32.600 0.078 0.000 1.612 3 M HN -0.330 8.080 8.290 0.201 0.000 0.470 4 K N 3.976 124.392 120.400 0.028 0.000 2.130 4 K HA 0.197 4.518 4.320 0.001 0.000 0.268 4 K C -0.772 175.832 176.600 0.008 0.000 0.983 4 K CA -0.458 55.835 56.287 0.009 0.000 0.893 4 K CB 0.909 33.411 32.500 0.004 0.000 1.066 4 K HN 0.249 8.519 8.250 0.033 0.000 0.450 5 S N 1.270 116.972 115.700 0.003 0.000 2.532 5 S HA 0.182 4.654 4.470 0.003 0.000 0.301 5 S C 1.374 175.974 174.600 -0.000 0.000 1.083 5 S CA -0.953 57.249 58.200 0.002 0.000 1.025 5 S CB 1.749 64.951 63.200 0.003 0.000 1.056 5 S HN 0.215 8.525 8.310 -0.001 0.000 0.494 6 T N 0.460 115.014 114.554 -0.000 0.000 2.833 6 T HA -0.127 4.223 4.350 -0.001 0.000 0.269 6 T C 1.058 175.757 174.700 -0.001 0.000 1.054 6 T CA 0.577 62.677 62.100 -0.001 0.000 1.135 6 T CB 0.200 69.068 68.868 -0.000 0.000 0.869 6 T HN 0.339 8.579 8.240 0.000 0.000 0.466 7 G N 3.625 112.425 108.800 -0.001 0.000 2.289 7 G HA2 -0.415 3.545 3.960 -0.001 0.000 0.280 7 G HA3 -0.415 3.544 3.960 -0.002 0.000 0.280 7 G C -1.182 173.718 174.900 -0.001 0.000 1.089 7 G CA 0.202 45.301 45.100 -0.001 0.000 0.939 7 G HN 0.121 8.396 8.290 -0.000 0.015 0.499 8 I N 0.303 120.873 120.570 0.000 0.000 2.404 8 I HA 0.130 4.300 4.170 -0.000 0.000 0.293 8 I C -0.721 175.397 176.117 0.001 0.000 0.992 8 I CA -0.614 60.686 61.300 0.000 0.000 1.149 8 I CB 1.310 39.310 38.000 0.001 0.000 1.315 8 I HN -0.444 7.766 8.210 0.000 0.000 0.446 9 V N 6.104 126.018 119.914 0.001 0.000 2.628 9 V HA 0.302 4.423 4.120 0.002 0.000 0.306 9 V C -0.648 175.447 176.094 0.002 0.000 1.045 9 V CA -0.778 61.523 62.300 0.002 0.000 0.905 9 V CB 1.162 32.986 31.823 0.001 0.000 0.997 9 V HN 0.210 8.400 8.190 0.001 0.000 0.436 10 R N 6.023 126.525 120.500 0.002 0.000 2.854 10 R HA 0.260 4.601 4.340 0.002 0.000 0.271 10 R C -0.980 175.321 176.300 0.002 0.000 0.994 10 R CA -0.891 55.211 56.100 0.002 0.000 0.945 10 R CB 2.069 32.370 30.300 0.003 0.000 1.194 10 R HN 0.010 8.281 8.270 0.003 0.000 0.476 11 K N 1.975 122.377 120.400 0.002 0.000 2.144 11 K HA 0.154 4.475 4.320 0.002 0.000 0.270 11 K C -0.425 176.177 176.600 0.002 0.000 1.005 11 K CA -0.645 55.644 56.287 0.002 0.000 0.932 11 K CB 0.791 33.292 32.500 0.002 0.000 1.021 11 K HN 0.067 8.318 8.250 0.002 0.000 0.462 12 V N 2.941 122.856 119.914 0.002 0.000 2.488 12 V HA -0.075 4.046 4.120 0.003 0.000 0.277 12 V C 0.373 176.468 176.094 0.002 0.000 1.046 12 V CA -0.435 61.866 62.300 0.002 0.000 0.986 12 V CB 0.098 31.922 31.823 0.002 0.000 0.989 12 V HN 0.125 8.316 8.190 0.002 0.000 0.475 13 D N 7.073 127.474 120.400 0.002 0.000 2.447 13 D HA 0.017 4.658 4.640 0.002 0.000 0.265 13 D C 0.909 177.210 176.300 0.001 0.000 1.250 13 D CA -0.767 53.234 54.000 0.002 0.000 1.046 13 D CB 1.665 42.466 40.800 0.002 0.000 1.095 13 D HN -0.045 8.327 8.370 0.002 0.000 0.555 14 E N -1.557 118.644 120.200 0.001 0.000 2.097 14 E HA -0.234 4.116 4.350 0.001 0.000 0.196 14 E C 0.891 177.491 176.600 0.001 0.000 1.000 14 E CA 2.312 58.712 56.400 0.001 0.000 0.804 14 E CB -0.266 29.434 29.700 0.001 0.000 0.740 14 E HN 0.336 8.697 8.360 0.001 0.000 0.454 15 L N -1.732 119.491 121.223 0.001 0.000 2.554 15 L HA 0.142 4.482 4.340 -0.000 0.000 0.226 15 L C 0.050 176.921 176.870 0.000 0.000 1.137 15 L CA -0.430 54.410 54.840 0.000 0.000 0.863 15 L CB 0.636 42.696 42.059 0.001 0.000 0.985 15 L HN -0.575 7.966 8.230 0.001 -0.310 0.451 16 G N -1.024 107.777 108.800 0.001 0.000 2.303 16 G HA2 -0.420 3.541 3.960 0.001 0.000 0.260 16 G HA3 -0.420 3.540 3.960 0.001 0.000 0.260 16 G C -1.225 173.676 174.900 0.002 0.000 1.106 16 G CA 0.006 45.107 45.100 0.001 0.000 0.900 16 G HN -0.524 7.590 8.290 0.001 0.177 0.495 17 R N -0.850 119.651 120.500 0.002 0.000 2.732 17 R HA 0.436 4.778 4.340 0.003 0.000 0.278 17 R C -1.469 174.834 176.300 0.004 0.000 0.976 17 R CA -1.260 54.842 56.100 0.003 0.000 0.963 17 R CB 2.981 33.283 30.300 0.003 0.000 1.150 17 R HN -0.226 8.291 8.270 0.002 -0.245 0.478 18 V N -2.487 117.430 119.914 0.005 0.000 2.864 18 V HA 0.367 4.490 4.120 0.005 0.000 0.314 18 V C -0.991 175.107 176.094 0.006 0.000 1.073 18 V CA -1.291 61.013 62.300 0.006 0.000 0.956 18 V CB 2.150 33.977 31.823 0.006 0.000 1.023 18 V HN 0.053 8.247 8.190 0.006 0.000 0.435 19 V N 2.765 122.682 119.914 0.006 0.000 2.459 19 V HA 0.214 4.339 4.120 0.007 0.000 0.295 19 V C -0.624 175.474 176.094 0.007 0.000 1.029 19 V CA -0.604 61.700 62.300 0.006 0.000 0.874 19 V CB 0.986 32.812 31.823 0.005 0.000 0.985 19 V HN 0.005 8.198 8.190 0.005 0.000 0.438 20 I N 7.092 127.666 120.570 0.008 0.000 2.474 20 I HA 0.275 4.448 4.170 0.006 0.000 0.287 20 I C -1.342 174.779 176.117 0.006 0.000 1.048 20 I CA -3.056 58.248 61.300 0.007 0.000 1.383 20 I CB 0.887 38.892 38.000 0.009 0.000 1.412 20 I HN 0.253 8.468 8.210 0.009 0.000 0.531 21 P HA -0.022 4.401 4.420 0.004 0.000 0.266 21 P C 0.145 177.447 177.300 0.005 0.000 1.195 21 P CA -0.242 62.860 63.100 0.004 0.000 0.768 21 P CB 0.641 32.343 31.700 0.003 0.000 0.838 22 I N 3.843 124.415 120.570 0.004 0.000 2.335 22 I HA -0.438 3.736 4.170 0.006 0.000 0.251 22 I C 1.279 177.398 176.117 0.004 0.000 1.129 22 I CA 2.953 64.255 61.300 0.005 0.000 1.402 22 I CB 0.135 38.138 38.000 0.004 0.000 1.069 22 I HN 0.333 8.545 8.210 0.004 0.000 0.424 23 E N -0.950 119.252 120.200 0.003 0.000 2.118 23 E HA -0.301 4.051 4.350 0.003 0.000 0.195 23 E C 2.142 178.743 176.600 0.003 0.000 0.992 23 E CA 3.132 59.534 56.400 0.003 0.000 0.804 23 E CB -0.711 28.990 29.700 0.002 0.000 0.741 23 E HN 0.543 8.885 8.360 0.003 0.020 0.458 24 L N -2.428 118.797 121.223 0.004 0.000 2.209 24 L HA -0.177 4.165 4.340 0.003 0.000 0.207 24 L C 2.189 179.062 176.870 0.006 0.000 1.094 24 L CA 2.087 56.929 54.840 0.004 0.000 0.790 24 L CB -0.370 41.691 42.059 0.004 0.000 0.932 24 L HN -0.251 7.859 8.230 0.004 0.122 0.447 25 R N -0.334 120.170 120.500 0.007 0.000 2.091 25 R HA -0.418 3.928 4.340 0.011 0.000 0.238 25 R C 2.382 178.686 176.300 0.008 0.000 1.136 25 R CA 4.254 60.360 56.100 0.009 0.000 0.959 25 R CB -0.454 29.851 30.300 0.008 0.000 0.856 25 R HN -0.157 8.018 8.270 0.006 0.099 0.437 26 R N -2.538 117.966 120.500 0.006 0.000 2.062 26 R HA -0.170 4.174 4.340 0.006 0.000 0.229 26 R C 2.947 179.250 176.300 0.005 0.000 1.128 26 R CA 3.574 59.677 56.100 0.005 0.000 0.960 26 R CB -0.111 30.192 30.300 0.004 0.000 0.855 26 R HN -0.195 8.078 8.270 0.005 0.000 0.432 27 T N 2.175 116.732 114.554 0.004 0.000 2.833 27 T HA -0.254 4.097 4.350 0.003 0.000 0.269 27 T C 1.300 176.002 174.700 0.004 0.000 1.054 27 T CA 3.481 65.583 62.100 0.003 0.000 1.135 27 T CB -0.199 68.670 68.868 0.002 0.000 0.869 27 T HN -0.522 7.720 8.240 0.004 0.000 0.466 28 L N -1.235 119.992 121.223 0.005 0.000 2.558 28 L HA 0.096 4.439 4.340 0.005 0.000 0.225 28 L C -0.045 176.831 176.870 0.011 0.000 1.128 28 L CA -0.466 54.378 54.840 0.007 0.000 0.868 28 L CB 0.551 42.615 42.059 0.009 0.000 1.006 28 L HN -0.305 7.809 8.230 0.006 0.120 0.454 29 G N -0.371 108.435 108.800 0.009 0.000 2.272 29 G HA2 -0.331 3.634 3.960 0.008 0.000 0.280 29 G HA3 -0.331 3.634 3.960 0.009 0.000 0.280 29 G C -0.270 174.639 174.900 0.015 0.000 1.067 29 G CA 0.662 45.768 45.100 0.010 0.000 0.902 29 G HN -0.616 7.495 8.290 0.008 0.184 0.500 30 I N -0.136 120.444 120.570 0.016 0.000 2.474 30 I HA 0.139 4.324 4.170 0.026 0.000 0.294 30 I C -1.891 174.237 176.117 0.018 0.000 1.005 30 I CA -2.608 58.705 61.300 0.022 0.000 1.113 30 I CB 0.665 38.679 38.000 0.024 0.000 1.289 30 I HN -0.360 7.858 8.210 0.014 0.000 0.436 31 A N 5.888 128.720 122.820 0.020 0.000 2.569 31 A HA 0.372 4.701 4.320 0.014 0.000 0.290 31 A C -2.108 175.487 177.584 0.019 0.000 1.136 31 A CA -1.623 50.423 52.037 0.017 0.000 0.710 31 A CB 2.862 21.870 19.000 0.013 0.000 1.303 31 A HN 0.415 8.827 8.150 0.024 -0.247 0.413 32 E N 0.006 120.216 120.200 0.016 0.000 2.467 32 E HA -0.346 4.015 4.350 0.018 0.000 0.264 32 E C 0.230 176.841 176.600 0.019 0.000 1.020 32 E CA 1.505 57.915 56.400 0.017 0.000 0.945 32 E CB 0.027 29.734 29.700 0.013 0.000 0.942 32 E HN 0.062 8.430 8.360 0.013 0.000 0.449 33 K N 0.397 120.811 120.400 0.022 0.000 3.547 33 K HA -0.351 3.984 4.320 0.026 0.000 0.309 33 K C -1.070 175.550 176.600 0.034 0.000 1.324 33 K CA 1.217 57.519 56.287 0.025 0.000 0.988 33 K CB -0.121 32.390 32.500 0.019 0.000 1.261 33 K HN 0.327 8.590 8.250 0.022 0.000 0.444 34 D N -0.914 119.508 120.400 0.036 0.000 2.377 34 D HA 0.010 4.676 4.640 0.044 0.000 0.245 34 D C -1.146 175.200 176.300 0.077 0.000 1.196 34 D CA 0.669 54.698 54.000 0.049 0.000 0.962 34 D CB 0.907 41.733 40.800 0.042 0.000 1.127 34 D HN -0.597 7.692 8.370 0.032 0.100 0.471 35 A N -0.276 122.616 122.820 0.120 0.000 2.304 35 A HA 0.439 4.845 4.320 0.144 0.000 0.323 35 A C -1.851 175.863 177.584 0.217 0.000 1.195 35 A CA -0.771 51.386 52.037 0.201 0.000 0.826 35 A CB 1.667 20.890 19.000 0.371 0.000 1.184 35 A HN 0.211 8.424 8.150 0.106 0.000 0.496 36 L N 2.131 123.429 121.223 0.125 0.000 2.325 36 L HA 0.401 4.825 4.340 0.140 0.000 0.278 36 L C -0.464 176.399 176.870 -0.012 0.000 1.023 36 L CA -1.059 53.836 54.840 0.092 0.000 0.811 36 L CB 1.691 43.781 42.059 0.051 0.000 1.249 36 L HN 0.391 8.669 8.230 0.081 0.000 0.431 37 E N 2.597 122.808 120.200 0.019 0.000 2.179 37 E HA 0.324 4.500 4.350 -0.290 0.000 0.275 37 E C -1.687 174.975 176.600 0.102 0.000 0.945 37 E CA -1.659 54.687 56.400 -0.090 0.000 0.792 37 E CB 3.131 32.813 29.700 -0.029 0.000 1.125 37 E HN 0.112 8.545 8.360 0.123 0.000 0.397 38 I N 3.698 124.281 120.570 0.022 0.000 2.441 38 I HA 0.281 4.566 4.170 0.193 0.000 0.295 38 I C -0.283 175.893 176.117 0.098 0.000 0.994 38 I CA -1.222 60.145 61.300 0.112 0.000 1.144 38 I CB 1.912 39.916 38.000 0.008 0.000 1.314 38 I HN 0.355 8.498 8.210 -0.111 0.000 0.445 39 Y N 6.501 126.783 120.300 -0.030 0.000 2.528 39 Y HA 0.246 4.781 4.550 -0.025 0.000 0.335 39 Y C -1.173 174.717 175.900 -0.016 0.000 1.093 39 Y CA -0.965 57.123 58.100 -0.021 0.000 1.134 39 Y CB 3.745 42.199 38.460 -0.011 0.000 1.253 39 Y HN 0.599 9.012 8.280 0.393 0.103 0.478 40 V N 2.539 122.516 119.914 0.105 0.000 2.525 40 V HA 0.370 4.665 4.120 0.070 -0.133 0.299 40 V C -1.597 174.537 176.094 0.068 0.000 1.034 40 V CA -0.722 61.618 62.300 0.066 0.000 0.863 40 V CB 2.550 34.383 31.823 0.017 0.000 0.999 40 V HN 0.199 8.431 8.190 0.070 0.000 0.423 41 D N 7.014 127.452 120.400 0.063 0.000 2.859 41 D HA 0.179 4.845 4.640 0.043 0.000 0.223 41 D C -0.586 175.734 176.300 0.033 0.000 1.218 41 D CA -0.853 53.177 54.000 0.050 0.000 0.850 41 D CB 3.244 44.082 40.800 0.064 0.000 1.656 41 D HN 0.662 9.068 8.370 0.059 0.000 0.484 42 D N 2.597 123.013 120.400 0.025 0.000 2.692 42 D HA -0.495 4.155 4.640 0.016 0.000 0.233 42 D C -0.106 176.204 176.300 0.017 0.000 1.172 42 D CA 1.117 55.128 54.000 0.019 0.000 0.636 42 D CB -0.283 40.528 40.800 0.019 0.000 1.028 42 D HN 0.468 8.853 8.370 0.025 0.000 0.419 43 E N -8.724 111.486 120.200 0.017 0.000 3.253 43 E HA -0.444 3.914 4.350 0.013 0.000 0.284 43 E C -1.060 175.550 176.600 0.016 0.000 0.958 43 E CA 1.269 57.678 56.400 0.014 0.000 0.917 43 E CB -0.856 28.850 29.700 0.011 0.000 1.466 43 E HN 0.407 8.778 8.360 0.017 -0.000 0.455 44 K N -2.168 118.245 120.400 0.021 0.000 2.259 44 K HA 0.266 4.597 4.320 0.018 0.000 0.249 44 K C -1.717 174.903 176.600 0.032 0.000 0.942 44 K CA -1.647 54.654 56.287 0.022 0.000 0.816 44 K CB 2.758 35.269 32.500 0.020 0.000 1.155 44 K HN -0.015 8.042 8.250 0.024 0.208 0.428 45 I N 1.933 122.521 120.570 0.031 0.000 2.336 45 I HA 0.383 4.752 4.170 0.060 -0.164 0.292 45 I C -0.230 175.915 176.117 0.046 0.000 0.991 45 I CA -1.039 60.288 61.300 0.045 0.000 1.227 45 I CB 1.183 39.203 38.000 0.033 0.000 1.366 45 I HN 0.314 8.538 8.210 0.023 0.000 0.466 46 I N 8.391 129.007 120.570 0.077 0.000 2.355 46 I HA 0.176 4.342 4.170 -0.006 0.000 0.288 46 I C -1.670 174.472 176.117 0.043 0.000 0.999 46 I CA -0.885 60.427 61.300 0.021 0.000 1.163 46 I CB 1.927 39.907 38.000 -0.033 0.000 1.316 46 I HN 0.223 8.400 8.210 0.130 0.111 0.454 47 L N 7.994 129.223 121.223 0.010 0.000 2.317 47 L HA 0.668 5.242 4.340 0.113 -0.166 0.281 47 L C -0.586 176.276 176.870 -0.013 0.000 1.024 47 L CA -1.121 53.743 54.840 0.040 0.000 0.810 47 L CB 1.512 43.592 42.059 0.035 0.000 1.240 47 L HN 0.381 8.606 8.230 -0.007 0.000 0.427 48 K N 2.045 122.456 120.400 0.018 0.000 2.480 48 K HA 0.508 4.817 4.320 -0.020 0.000 0.258 48 K C -2.070 174.578 176.600 0.081 0.000 0.990 48 K CA -1.948 54.339 56.287 -0.000 0.000 0.857 48 K CB 3.205 35.648 32.500 -0.095 0.000 1.384 48 K HN 0.524 8.832 8.250 0.097 0.000 0.446 49 K N 1.057 121.500 120.400 0.072 0.000 2.469 49 K HA -0.216 4.171 4.320 0.112 0.000 0.274 49 K C -1.143 175.579 176.600 0.203 0.000 0.983 49 K CA 1.217 57.570 56.287 0.110 0.000 0.974 49 K CB 0.628 33.166 32.500 0.064 0.000 0.913 49 K HN 0.166 8.439 8.250 0.038 0.000 0.493 50 Y N 7.150 127.475 120.300 0.042 0.000 2.369 50 Y HA 0.110 4.702 4.550 0.070 0.000 0.337 50 Y C -1.596 174.325 175.900 0.035 0.000 0.961 50 Y CA -1.095 57.035 58.100 0.050 0.000 1.186 50 Y CB 0.673 39.160 38.460 0.045 0.000 1.139 50 Y HN -0.267 8.166 8.280 0.255 0.000 0.494 51 K N 8.961 129.251 120.400 -0.184 0.000 2.540 51 K HA 0.336 4.464 4.320 -0.320 0.000 0.218 51 K C -2.171 174.215 176.600 -0.357 0.000 1.017 51 K CA -3.752 52.366 56.287 -0.281 0.000 1.029 51 K CB 0.823 33.269 32.500 -0.090 0.000 1.348 51 K HN 0.084 8.366 8.250 0.054 0.000 0.508 52 P HA -0.030 4.235 4.420 -0.258 0.000 0.266 52 P C -1.661 175.540 177.300 -0.164 0.000 1.195 52 P CA 0.098 62.967 63.100 -0.385 0.000 0.768 52 P CB 0.259 31.716 31.700 -0.404 0.000 0.838 53 N N 0.000 118.656 118.700 -0.073 0.000 1.763 53 N HA 0.000 4.709 4.740 -0.052 0.000 0.220 53 N CA 0.000 53.025 53.050 -0.041 0.000 0.885 53 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 53 N HN 0.000 8.356 8.380 -0.039 0.000 0.667