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 2hac_1_B DATA FIRST_RESID -3 DATA SEQUENCE DSKXLCYLLD GILFIYGVIL TALFLRVKFS RSAD 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 -3 D HA 0.000 4.647 4.640 0.012 0.000 0.175 -3 D C 0.000 176.307 176.300 0.011 0.000 2.045 -3 D CA 0.000 54.007 54.000 0.011 0.000 0.868 -3 D CB 0.000 40.804 40.800 0.007 0.000 0.688 -2 S N -0.085 115.624 115.700 0.014 0.000 2.579 -2 S HA 0.189 4.665 4.470 0.010 0.000 0.272 -2 S C -1.247 173.366 174.600 0.022 0.000 1.141 -2 S CA -0.288 57.919 58.200 0.011 0.000 0.843 -2 S CB 2.616 65.815 63.200 -0.001 0.000 1.122 -2 S HN -0.611 7.710 8.310 0.018 0.000 0.468 2 C N 1.195 120.538 119.300 0.071 0.000 2.422 2 C HA -0.139 4.343 4.460 0.038 0.000 0.279 2 C C 1.256 176.298 174.990 0.087 0.000 1.305 2 C CA 2.164 61.219 59.018 0.063 0.000 1.757 2 C CB -1.385 26.389 27.740 0.058 0.000 1.962 2 C HN 0.122 8.386 8.230 0.065 0.005 0.499 3 Y N 0.450 120.747 120.300 -0.005 0.000 2.256 3 Y HA -0.331 4.209 4.550 -0.016 0.000 0.288 3 Y C 1.226 177.128 175.900 0.003 0.000 1.155 3 Y CA 2.908 61.002 58.100 -0.009 0.000 1.203 3 Y CB -0.415 38.037 38.460 -0.014 0.000 0.980 3 Y HN -0.635 7.652 8.280 0.228 0.130 0.530 4 L N -1.090 120.142 121.223 0.015 0.000 2.072 4 L HA -0.295 3.991 4.340 -0.091 0.000 0.205 4 L C 1.302 178.128 176.870 -0.073 0.000 1.079 4 L CA 3.009 57.822 54.840 -0.045 0.000 0.752 4 L CB -0.451 41.622 42.059 0.023 0.000 0.906 4 L HN -0.476 7.676 8.230 0.105 0.141 0.436 5 L N -0.966 120.233 121.223 -0.040 0.000 2.017 5 L HA -0.459 3.866 4.340 -0.025 0.000 0.208 5 L C 2.083 178.926 176.870 -0.045 0.000 1.073 5 L CA 4.029 58.850 54.840 -0.031 0.000 0.745 5 L CB -0.911 41.141 42.059 -0.012 0.000 0.894 5 L HN -0.733 7.411 8.230 -0.012 0.078 0.432 6 D N -1.420 118.936 120.400 -0.073 0.000 2.144 6 D HA -0.264 4.377 4.640 0.001 0.000 0.199 6 D C 2.906 179.158 176.300 -0.080 0.000 0.984 6 D CA 3.553 57.514 54.000 -0.066 0.000 0.834 6 D CB -0.723 40.016 40.800 -0.102 0.000 0.955 6 D HN 0.032 8.358 8.370 -0.073 0.000 0.465 7 G N 0.195 108.857 108.800 -0.231 0.000 2.433 7 G HA2 -0.282 3.579 3.960 -0.164 0.000 0.216 7 G HA3 -0.282 3.510 3.960 -0.279 0.000 0.216 7 G C 1.247 176.153 174.900 0.010 0.000 1.186 7 G CA 2.066 47.059 45.100 -0.179 0.000 0.779 7 G HN -0.215 7.790 8.290 -0.319 0.093 0.543 8 I N 2.743 123.310 120.570 -0.005 0.000 2.142 8 I HA -0.542 3.658 4.170 0.050 0.000 0.240 8 I C 1.835 177.999 176.117 0.080 0.000 1.078 8 I CA 3.930 65.252 61.300 0.037 0.000 1.343 8 I CB -0.082 37.924 38.000 0.010 0.000 1.046 8 I HN -0.467 7.715 8.210 -0.046 0.000 0.405 9 L N -1.498 119.761 121.223 0.059 0.000 2.046 9 L HA -0.438 3.928 4.340 0.043 0.000 0.208 9 L C 2.207 179.167 176.870 0.149 0.000 1.077 9 L CA 3.084 57.969 54.840 0.075 0.000 0.747 9 L CB -0.485 41.596 42.059 0.038 0.000 0.896 9 L HN -0.291 7.956 8.230 0.028 0.000 0.432 10 F N 0.557 120.512 119.950 0.009 0.000 2.075 10 F HA -0.427 4.114 4.527 0.024 0.000 0.297 10 F C 1.679 177.498 175.800 0.032 0.000 1.113 10 F CA 4.039 62.046 58.000 0.011 0.000 1.218 10 F CB 0.303 39.283 39.000 -0.034 0.000 0.984 10 F HN 0.195 8.518 8.300 0.235 0.118 0.472 11 I N -1.599 119.022 120.570 0.085 0.000 2.264 11 I HA -0.659 3.449 4.170 -0.104 0.000 0.248 11 I C 1.309 177.385 176.117 -0.068 0.000 1.111 11 I CA 4.169 65.456 61.300 -0.021 0.000 1.382 11 I CB -0.307 37.735 38.000 0.070 0.000 1.060 11 I HN 0.193 8.542 8.210 0.233 0.000 0.418 12 Y N 0.370 120.612 120.300 -0.097 0.000 2.181 12 Y HA -0.479 4.032 4.550 -0.064 0.000 0.288 12 Y C 1.823 177.646 175.900 -0.129 0.000 1.146 12 Y CA 3.957 62.006 58.100 -0.085 0.000 1.164 12 Y CB -0.176 38.252 38.460 -0.054 0.000 0.982 12 Y HN 0.051 8.336 8.280 0.167 0.095 0.515 13 G N -2.000 106.758 108.800 -0.069 0.000 2.408 13 G HA2 -0.374 3.522 3.960 -0.106 0.000 0.217 13 G HA3 -0.374 3.477 3.960 -0.181 0.000 0.217 13 G C 0.989 175.710 174.900 -0.299 0.000 1.150 13 G CA 2.201 47.195 45.100 -0.178 0.000 0.776 13 G HN -0.304 7.891 8.290 -0.009 0.090 0.542 14 V N 3.503 123.186 119.914 -0.386 0.000 2.307 14 V HA -0.401 3.558 4.120 -0.269 0.000 0.245 14 V C 1.842 177.811 176.094 -0.209 0.000 1.045 14 V CA 3.775 65.893 62.300 -0.304 0.000 1.024 14 V CB -0.165 31.464 31.823 -0.324 0.000 0.651 14 V HN -0.454 7.377 8.190 -0.465 0.080 0.449 15 I N -0.661 119.773 120.570 -0.228 0.000 2.286 15 I HA -0.485 3.607 4.170 -0.131 0.000 0.248 15 I C 1.952 177.934 176.117 -0.224 0.000 1.115 15 I CA 4.080 65.262 61.300 -0.196 0.000 1.392 15 I CB -0.397 37.480 38.000 -0.203 0.000 1.065 15 I HN -0.050 8.011 8.210 -0.247 0.000 0.418 16 L N 0.059 121.075 121.223 -0.345 0.000 2.044 16 L HA -0.236 3.963 4.340 -0.235 0.000 0.205 16 L C 2.159 178.969 176.870 -0.100 0.000 1.075 16 L CA 3.281 57.954 54.840 -0.279 0.000 0.747 16 L CB -1.286 40.523 42.059 -0.418 0.000 0.903 16 L HN -0.095 7.858 8.230 -0.448 0.009 0.435 17 T N 1.126 115.615 114.554 -0.108 0.000 2.759 17 T HA -0.447 3.915 4.350 0.020 0.000 0.269 17 T C 1.698 176.440 174.700 0.070 0.000 1.042 17 T CA 5.012 67.106 62.100 -0.011 0.000 1.140 17 T CB -0.630 68.202 68.868 -0.061 0.000 0.864 17 T HN 0.095 8.230 8.240 -0.176 0.000 0.455 18 A N 1.245 124.067 122.820 0.003 0.000 1.865 18 A HA -0.224 4.121 4.320 0.042 0.000 0.217 18 A C 1.868 179.477 177.584 0.043 0.000 1.191 18 A CA 3.152 55.201 52.037 0.021 0.000 0.623 18 A CB -0.893 18.095 19.000 -0.019 0.000 0.826 18 A HN -0.131 7.979 8.150 -0.055 0.007 0.444 19 L N -2.762 118.474 121.223 0.022 0.000 2.131 19 L HA -0.373 3.970 4.340 0.007 0.000 0.210 19 L C 2.086 178.989 176.870 0.055 0.000 1.092 19 L CA 2.549 57.402 54.840 0.022 0.000 0.759 19 L CB -0.400 41.657 42.059 -0.002 0.000 0.903 19 L HN -0.657 7.566 8.230 -0.011 0.000 0.435 20 F N 0.851 120.779 119.950 -0.037 0.000 2.084 20 F HA -0.388 4.120 4.527 -0.032 0.000 0.296 20 F C 1.399 177.196 175.800 -0.005 0.000 1.111 20 F CA 4.151 62.133 58.000 -0.029 0.000 1.224 20 F CB 0.400 39.378 39.000 -0.037 0.000 0.991 20 F HN -0.204 8.107 8.300 0.211 0.115 0.471 21 L N -1.964 119.335 121.223 0.128 0.000 2.083 21 L HA -0.517 3.814 4.340 -0.015 0.000 0.209 21 L C 1.923 178.845 176.870 0.086 0.000 1.083 21 L CA 3.157 58.058 54.840 0.101 0.000 0.752 21 L CB -0.643 41.568 42.059 0.253 0.000 0.899 21 L HN 0.117 8.514 8.230 0.277 0.000 0.433 22 R N -1.281 119.254 120.500 0.058 0.000 2.091 22 R HA -0.411 4.002 4.340 0.122 0.000 0.238 22 R C 1.481 177.771 176.300 -0.015 0.000 1.136 22 R CA 3.291 59.424 56.100 0.055 0.000 0.959 22 R CB 0.014 30.326 30.300 0.019 0.000 0.856 22 R HN -0.403 7.891 8.270 0.054 0.009 0.437 23 V N -3.329 116.509 119.914 -0.126 0.000 2.427 23 V HA -0.329 3.724 4.120 -0.112 0.000 0.248 23 V C 1.452 177.389 176.094 -0.262 0.000 1.051 23 V CA 3.170 65.361 62.300 -0.183 0.000 1.048 23 V CB -0.159 31.522 31.823 -0.236 0.000 0.666 23 V HN -0.613 7.488 8.190 -0.144 0.003 0.456 24 K N -1.258 118.899 120.400 -0.406 0.000 2.057 24 K HA -0.240 3.787 4.320 -0.489 0.000 0.207 24 K C 0.917 177.199 176.600 -0.531 0.000 1.049 24 K CA 2.559 58.520 56.287 -0.543 0.000 0.931 24 K CB 0.431 32.504 32.500 -0.712 0.000 0.714 24 K HN -0.756 7.127 8.250 -0.441 0.102 0.440 25 F N -0.840 119.039 119.950 -0.118 0.000 2.411 25 F HA 0.011 4.500 4.527 -0.064 0.000 0.350 25 F C -0.760 175.000 175.800 -0.067 0.000 1.114 25 F CA -0.453 57.503 58.000 -0.073 0.000 1.135 25 F CB 0.688 39.655 39.000 -0.054 0.000 1.120 25 F HN -0.473 7.805 8.300 -0.037 0.000 0.495 26 S N 4.115 119.876 115.700 0.101 0.000 2.584 26 S HA -0.171 4.306 4.470 0.012 0.000 0.270 26 S C 0.193 174.827 174.600 0.057 0.000 1.346 26 S CA 0.110 58.336 58.200 0.044 0.000 1.018 26 S CB 0.847 64.061 63.200 0.022 0.000 0.899 26 S HN 0.156 8.527 8.310 0.101 0.000 0.542 27 R N 1.731 122.247 120.500 0.027 0.000 2.623 27 R HA -0.119 4.234 4.340 0.021 0.000 0.271 27 R C 0.150 176.459 176.300 0.016 0.000 1.043 27 R CA -0.026 56.085 56.100 0.018 0.000 1.083 27 R CB 0.600 30.904 30.300 0.006 0.000 0.974 27 R HN 0.254 8.532 8.270 0.013 0.000 0.436 28 S N 4.029 119.734 115.700 0.008 0.000 2.580 28 S HA -0.127 4.348 4.470 0.008 0.000 0.261 28 S C -0.156 174.445 174.600 0.002 0.000 1.366 28 S CA 0.311 58.512 58.200 0.003 0.000 0.996 28 S CB 0.896 64.091 63.200 -0.008 0.000 0.902 28 S HN 0.004 8.317 8.310 0.004 0.000 0.566 29 A N 0.894 123.714 122.820 0.001 0.000 2.483 29 A HA -0.084 4.237 4.320 0.001 0.000 0.238 29 A C -0.020 177.563 177.584 -0.002 0.000 1.070 29 A CA 0.296 52.333 52.037 -0.000 0.000 0.770 29 A CB 0.282 19.282 19.000 -0.001 0.000 1.008 29 A HN 0.018 8.169 8.150 0.000 0.000 0.497 30 D N 0.000 120.399 120.400 -0.002 0.000 6.856 30 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 30 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 30 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 30 D HN 0.000 8.369 8.370 -0.002 0.000 0.683