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 2pxv_1_A DATA FIRST_RESID 1 DATA SEQUENCE FDLNDFLEQX XXXXXXXXXX XXKVLVRXEA IINSXTXKER AKPEIIKGSR DATA SEQUENCE KRRIAAGSGX QVQDVNRLLK QFDDXQRXXK K 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.957 175.800 0.262 0.000 0.967 1 F CA 0.000 58.087 58.000 0.144 0.000 1.383 1 F CB 0.000 39.060 39.000 0.099 0.000 1.145 2 D N 3.371 123.678 120.400 -0.156 0.000 2.387 2 D HA 0.268 4.908 4.640 0.000 0.000 0.255 2 D C 1.173 177.250 176.300 -0.372 0.000 1.081 2 D CA -0.612 53.289 54.000 -0.165 0.000 0.994 2 D CB 0.967 41.699 40.800 -0.114 0.000 1.127 2 D HN 0.516 nan 8.370 nan 0.000 0.513 3 L N 0.019 120.965 121.223 -0.462 0.000 2.551 3 L HA -0.148 4.192 4.340 0.000 0.000 0.230 3 L C 1.645 178.411 176.870 -0.174 0.000 1.163 3 L CA 0.604 55.209 54.840 -0.393 0.000 0.826 3 L CB -0.565 41.224 42.059 -0.451 0.000 0.943 3 L HN 0.375 nan 8.230 nan 0.000 0.452 4 N N -0.103 118.492 118.700 -0.175 0.000 2.216 4 N HA -0.131 4.609 4.740 0.000 0.000 0.183 4 N C 1.219 176.681 175.510 -0.079 0.000 1.017 4 N CA 1.230 54.219 53.050 -0.102 0.000 0.861 4 N CB 0.000 38.439 38.487 -0.080 0.000 0.986 4 N HN 0.446 nan 8.380 nan 0.000 0.428 5 D N 0.419 120.736 120.400 -0.138 0.000 2.149 5 D HA -0.095 4.545 4.640 0.000 0.000 0.206 5 D C 1.602 177.933 176.300 0.050 0.000 0.967 5 D CA 0.295 54.273 54.000 -0.038 0.000 0.848 5 D CB -0.692 40.104 40.800 -0.006 0.000 0.998 5 D HN 0.127 nan 8.370 nan 0.000 0.474 6 F N 1.644 121.445 119.950 -0.249 0.000 2.411 6 F HA -0.136 4.391 4.527 0.000 0.000 0.299 6 F C 1.886 177.735 175.800 0.080 0.000 1.077 6 F CA 0.420 58.480 58.000 0.100 0.000 1.439 6 F CB 0.004 39.105 39.000 0.167 0.000 1.085 6 F HN -0.132 nan 8.300 nan 0.000 0.564 7 L N 0.181 121.375 121.223 -0.048 0.000 2.095 7 L HA -0.056 4.284 4.340 0.000 0.000 0.204 7 L C 2.278 179.079 176.870 -0.115 0.000 1.080 7 L CA 1.568 56.343 54.840 -0.109 0.000 0.759 7 L CB -0.896 41.133 42.059 -0.051 0.000 0.914 7 L HN -0.061 nan 8.230 nan 0.000 0.439 8 E N 0.324 120.492 120.200 -0.054 0.000 2.187 8 E HA -0.208 4.142 4.350 0.000 0.000 0.199 8 E C 0.929 177.493 176.600 -0.059 0.000 1.004 8 E CA 0.876 57.257 56.400 -0.033 0.000 0.813 8 E CB -0.261 29.447 29.700 0.013 0.000 0.736 8 E HN 0.683 nan 8.360 nan 0.000 0.468 24 V N 0.737 120.652 119.914 0.003 0.000 2.220 24 V HA 0.257 4.377 4.120 0.000 0.000 0.242 24 V C 2.802 178.899 176.094 0.005 0.000 1.041 24 V CA 3.599 65.902 62.300 0.005 0.000 0.990 24 V CB -0.851 30.974 31.823 0.003 0.000 0.634 24 V HN 1.115 nan 8.190 nan 0.000 0.452 25 L N -0.876 120.346 121.223 -0.002 0.000 2.513 25 L HA 0.604 4.944 4.340 0.000 0.000 0.222 25 L C 2.776 179.639 176.870 -0.011 0.000 1.096 25 L CA 1.856 56.692 54.840 -0.008 0.000 0.857 25 L CB -1.339 40.706 42.059 -0.023 0.000 1.026 25 L HN 0.919 nan 8.230 nan 0.000 0.469 26 V N 0.403 120.312 119.914 -0.009 0.000 2.453 26 V HA 0.000 4.120 4.120 0.000 0.000 0.252 26 V C 2.091 178.182 176.094 -0.005 0.000 1.068 26 V CA 2.938 65.232 62.300 -0.009 0.000 1.070 26 V CB -1.449 30.370 31.823 -0.006 0.000 0.664 26 V HN 0.899 nan 8.190 nan 0.000 0.461 30 A N 1.878 124.697 122.820 -0.003 0.000 1.940 30 A HA -0.239 4.081 4.320 0.000 0.000 0.221 30 A C 2.137 179.722 177.584 0.002 0.000 1.190 30 A CA 1.889 53.925 52.037 -0.001 0.000 0.647 30 A CB -0.829 18.171 19.000 0.001 0.000 0.821 30 A HN 0.286 nan 8.150 nan 0.000 0.457 31 I N -0.533 120.043 120.570 0.010 0.000 2.127 31 I HA -0.281 3.889 4.170 0.000 0.000 0.241 31 I C 2.338 178.458 176.117 0.005 0.000 1.075 31 I CA 1.722 63.030 61.300 0.013 0.000 1.334 31 I CB -0.268 37.750 38.000 0.030 0.000 1.040 31 I HN 0.352 nan 8.210 nan 0.000 0.405 32 I N 0.561 121.136 120.570 0.008 0.000 2.315 32 I HA -0.252 3.918 4.170 0.000 0.000 0.248 32 I C 1.441 177.547 176.117 -0.018 0.000 1.117 32 I CA 0.962 62.258 61.300 -0.007 0.000 1.404 32 I CB -0.580 37.420 38.000 -0.000 0.000 1.071 32 I HN 0.282 nan 8.210 nan 0.000 0.419 33 N N 0.870 119.561 118.700 -0.014 0.000 2.627 33 N HA -0.010 4.730 4.740 0.000 0.000 0.196 33 N C 0.432 175.933 175.510 -0.015 0.000 1.268 33 N CA 0.390 53.430 53.050 -0.016 0.000 0.904 33 N CB 0.026 38.505 38.487 -0.014 0.000 1.016 33 N HN 0.191 nan 8.380 nan 0.000 0.448 39 E N 1.875 122.038 120.200 -0.061 0.000 2.017 39 E HA -0.100 4.250 4.350 0.000 0.000 0.193 39 E C 1.554 178.079 176.600 -0.125 0.000 0.997 39 E CA 1.235 57.587 56.400 -0.080 0.000 0.804 39 E CB 0.021 29.679 29.700 -0.070 0.000 0.757 39 E HN 0.158 nan 8.360 nan 0.000 0.448 40 R N 0.206 120.631 120.500 -0.124 0.000 2.293 40 R HA -0.050 4.290 4.340 0.000 0.000 0.219 40 R C 1.742 177.934 176.300 -0.180 0.000 1.091 40 R CA 0.872 56.871 56.100 -0.168 0.000 1.004 40 R CB -0.043 30.184 30.300 -0.122 0.000 0.865 40 R HN 0.097 nan 8.270 nan 0.000 0.469 41 A N 0.648 123.393 122.820 -0.125 0.000 2.288 41 A HA 0.086 4.406 4.320 0.000 0.000 0.216 41 A C 0.912 178.450 177.584 -0.076 0.000 1.199 41 A CA 0.062 52.042 52.037 -0.095 0.000 0.891 41 A CB 0.535 19.500 19.000 -0.059 0.000 0.923 41 A HN 0.118 nan 8.150 nan 0.000 0.500 42 K N -0.051 120.298 120.400 -0.086 0.000 3.218 42 K HA 0.261 4.581 4.320 0.000 0.000 0.187 42 K C -2.603 173.959 176.600 -0.064 0.000 1.186 42 K CA -1.034 55.223 56.287 -0.050 0.000 0.827 42 K CB 0.900 33.385 32.500 -0.026 0.000 1.083 42 K HN -0.097 nan 8.250 nan 0.000 0.583 43 P HA -0.256 nan 4.420 nan 0.000 0.218 43 P C 0.546 177.824 177.300 -0.036 0.000 1.147 43 P CA 1.209 64.238 63.100 -0.118 0.000 0.827 43 P CB 0.138 31.708 31.700 -0.217 0.000 0.778 44 E N 0.402 120.602 120.200 -0.001 0.000 2.527 44 E HA -0.130 4.220 4.350 0.000 0.000 0.204 44 E C 1.166 177.766 176.600 -0.001 0.000 1.132 44 E CA 0.647 57.054 56.400 0.012 0.000 0.905 44 E CB -1.109 28.605 29.700 0.024 0.000 0.875 44 E HN 0.478 nan 8.360 nan 0.000 0.548 45 I N -2.654 117.907 120.570 -0.014 0.000 3.947 45 I HA 0.216 4.386 4.170 0.000 0.000 0.327 45 I C 0.059 176.165 176.117 -0.018 0.000 1.519 45 I CA -0.517 60.774 61.300 -0.015 0.000 1.122 45 I CB 0.413 38.402 38.000 -0.018 0.000 1.146 45 I HN -0.217 nan 8.210 nan 0.000 0.442 46 I N 2.997 123.555 120.570 -0.020 0.000 2.781 46 I HA 0.302 4.472 4.170 0.000 0.000 0.303 46 I C 0.560 176.671 176.117 -0.010 0.000 1.161 46 I CA -0.052 61.236 61.300 -0.020 0.000 1.341 46 I CB -1.106 36.875 38.000 -0.031 0.000 1.585 46 I HN 0.215 nan 8.210 nan 0.000 0.567 47 K N 1.279 121.674 120.400 -0.007 0.000 2.462 47 K HA 0.291 4.611 4.320 0.000 0.000 0.257 47 K C 1.571 178.169 176.600 -0.002 0.000 1.062 47 K CA 0.179 56.465 56.287 -0.003 0.000 0.923 47 K CB -0.154 32.345 32.500 -0.002 0.000 1.210 47 K HN 0.294 nan 8.250 nan 0.000 0.502 48 G N 0.573 109.373 108.800 -0.001 0.000 2.812 48 G HA2 -0.372 3.588 3.960 0.000 0.000 0.218 48 G HA3 -0.372 3.588 3.960 0.000 0.000 0.218 48 G C 1.661 176.560 174.900 -0.002 0.000 1.287 48 G CA 2.166 47.266 45.100 -0.000 0.000 0.796 48 G HN 0.536 nan 8.290 nan 0.000 0.649 49 S N 0.091 115.790 115.700 -0.003 0.000 2.393 49 S HA -0.303 4.167 4.470 0.000 0.000 0.235 49 S C 2.557 177.154 174.600 -0.005 0.000 1.061 49 S CA 2.406 60.604 58.200 -0.004 0.000 1.129 49 S CB -0.302 62.895 63.200 -0.004 0.000 1.011 49 S HN 0.387 nan 8.310 nan 0.000 0.436 50 R N 1.033 121.528 120.500 -0.007 0.000 2.080 50 R HA -0.002 4.338 4.340 0.000 0.000 0.236 50 R C 2.470 178.764 176.300 -0.009 0.000 1.137 50 R CA 1.920 58.013 56.100 -0.010 0.000 0.943 50 R CB -0.421 29.870 30.300 -0.015 0.000 0.846 50 R HN 0.482 nan 8.270 nan 0.000 0.431 51 K N -0.058 120.338 120.400 -0.006 0.000 1.987 51 K HA -0.181 4.139 4.320 0.000 0.000 0.216 51 K C 2.058 178.657 176.600 -0.002 0.000 1.051 51 K CA 1.869 58.154 56.287 -0.003 0.000 0.942 51 K CB -0.272 32.228 32.500 0.000 0.000 0.722 51 K HN 0.132 nan 8.250 nan 0.000 0.444 52 R N 0.528 121.028 120.500 -0.001 0.000 2.185 52 R HA -0.191 4.149 4.340 0.000 0.000 0.247 52 R C 2.419 178.718 176.300 -0.002 0.000 1.159 52 R CA 1.282 57.382 56.100 -0.001 0.000 0.988 52 R CB -0.253 30.046 30.300 -0.001 0.000 0.871 52 R HN 0.267 nan 8.270 nan 0.000 0.458 53 R N 0.915 121.413 120.500 -0.004 0.000 2.057 53 R HA 0.006 4.346 4.340 0.000 0.000 0.224 53 R C 2.293 178.590 176.300 -0.005 0.000 1.136 53 R CA 0.820 56.917 56.100 -0.005 0.000 0.968 53 R CB -0.113 30.182 30.300 -0.008 0.000 0.863 53 R HN 0.106 nan 8.270 nan 0.000 0.433 54 I N 1.340 121.906 120.570 -0.006 0.000 2.151 54 I HA -0.316 3.854 4.170 0.000 0.000 0.243 54 I C 2.573 178.689 176.117 -0.001 0.000 1.080 54 I CA 1.460 62.756 61.300 -0.006 0.000 1.339 54 I CB -0.479 37.516 38.000 -0.009 0.000 1.039 54 I HN 0.331 nan 8.210 nan 0.000 0.409 55 A N 0.929 123.749 122.820 0.001 0.000 1.824 55 A HA -0.187 4.133 4.320 0.000 0.000 0.215 55 A C 2.560 180.146 177.584 0.003 0.000 1.209 55 A CA 1.988 54.028 52.037 0.004 0.000 0.614 55 A CB -1.248 17.756 19.000 0.006 0.000 0.852 55 A HN 0.414 nan 8.150 nan 0.000 0.447 56 A N -0.800 122.021 122.820 0.002 0.000 2.042 56 A HA 0.002 4.322 4.320 0.000 0.000 0.222 56 A C 2.304 179.888 177.584 -0.000 0.000 1.167 56 A CA 2.216 54.254 52.037 0.001 0.000 0.649 56 A CB -1.385 17.615 19.000 0.000 0.000 0.809 56 A HN 0.885 nan 8.150 nan 0.000 0.457 57 G N -0.472 108.327 108.800 -0.001 0.000 2.394 57 G HA2 -0.058 3.902 3.960 0.000 0.000 0.215 57 G HA3 -0.058 3.902 3.960 0.000 0.000 0.215 57 G C 1.481 176.380 174.900 -0.002 0.000 1.165 57 G CA 1.293 46.391 45.100 -0.003 0.000 0.784 57 G HN 1.007 nan 8.290 nan 0.000 0.535 58 S N 0.303 116.003 115.700 0.000 0.000 2.602 58 S HA 0.497 4.967 4.470 0.000 0.000 0.246 58 S C 1.151 175.753 174.600 0.003 0.000 1.009 58 S CA 0.433 58.633 58.200 0.002 0.000 1.052 58 S CB -0.429 62.774 63.200 0.004 0.000 0.778 58 S HN 1.354 nan 8.310 nan 0.000 0.455 62 V N 1.337 121.257 119.914 0.010 0.000 2.278 62 V HA -0.410 3.710 4.120 0.000 0.000 0.251 62 V C 2.289 178.392 176.094 0.014 0.000 1.062 62 V CA 2.771 65.078 62.300 0.010 0.000 1.038 62 V CB -0.948 30.880 31.823 0.008 0.000 0.646 62 V HN 0.875 nan 8.190 nan 0.000 0.447 63 Q N -0.009 119.799 119.800 0.014 0.000 2.096 63 Q HA -0.301 4.039 4.340 0.000 0.000 0.208 63 Q C 1.813 177.826 176.000 0.022 0.000 0.993 63 Q CA 2.310 58.123 55.803 0.017 0.000 0.862 63 Q CB -0.760 27.987 28.738 0.015 0.000 0.915 63 Q HN 0.616 nan 8.270 nan 0.000 0.416 64 D N 0.894 121.308 120.400 0.022 0.000 2.092 64 D HA -0.147 4.493 4.640 0.000 0.000 0.193 64 D C 2.216 178.537 176.300 0.035 0.000 0.994 64 D CA 1.835 55.852 54.000 0.028 0.000 0.828 64 D CB -0.116 40.698 40.800 0.025 0.000 0.963 64 D HN 0.190 nan 8.370 nan 0.000 0.450 65 V N 2.368 122.299 119.914 0.029 0.000 2.287 65 V HA -0.258 3.862 4.120 0.000 0.000 0.248 65 V C 2.160 178.276 176.094 0.036 0.000 1.053 65 V CA 1.572 63.891 62.300 0.031 0.000 1.027 65 V CB -0.591 31.243 31.823 0.018 0.000 0.646 65 V HN 0.180 nan 8.190 nan 0.000 0.447 66 N N 0.429 119.147 118.700 0.029 0.000 2.137 66 N HA -0.253 4.487 4.740 0.000 0.000 0.190 66 N C 2.097 177.631 175.510 0.040 0.000 1.017 66 N CA 2.416 55.484 53.050 0.030 0.000 0.859 66 N CB -0.443 38.057 38.487 0.023 0.000 1.002 66 N HN 0.641 nan 8.380 nan 0.000 0.428 67 R N 2.315 122.841 120.500 0.043 0.000 2.088 67 R HA -0.037 4.303 4.340 0.000 0.000 0.232 67 R C 2.282 178.627 176.300 0.075 0.000 1.136 67 R CA 1.456 57.587 56.100 0.052 0.000 0.926 67 R CB -1.603 28.727 30.300 0.051 0.000 0.837 67 R HN 0.232 nan 8.270 nan 0.000 0.429 68 L N 0.776 122.055 121.223 0.092 0.000 2.042 68 L HA -0.112 4.228 4.340 0.000 0.000 0.210 68 L C 2.432 179.379 176.870 0.128 0.000 1.076 68 L CA 2.112 57.038 54.840 0.143 0.000 0.749 68 L CB -0.919 41.227 42.059 0.146 0.000 0.893 68 L HN 0.515 nan 8.230 nan 0.000 0.432 69 L N 0.095 121.370 121.223 0.086 0.000 2.012 69 L HA -0.265 4.075 4.340 0.000 0.000 0.210 69 L C 2.677 179.601 176.870 0.091 0.000 1.073 69 L CA 1.658 56.549 54.840 0.084 0.000 0.748 69 L CB -0.602 41.489 42.059 0.053 0.000 0.891 69 L HN 0.246 nan 8.230 nan 0.000 0.431 70 K N 0.237 120.671 120.400 0.058 0.000 2.057 70 K HA -0.195 4.125 4.320 0.000 0.000 0.207 70 K C 2.083 178.685 176.600 0.002 0.000 1.049 70 K CA 1.530 57.834 56.287 0.029 0.000 0.931 70 K CB -0.177 32.339 32.500 0.026 0.000 0.714 70 K HN 0.273 nan 8.250 nan 0.000 0.440 71 Q N -0.915 118.904 119.800 0.031 0.000 2.030 71 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 71 Q C 1.979 177.856 176.000 -0.205 0.000 0.986 71 Q CA 1.958 57.771 55.803 0.017 0.000 0.843 71 Q CB -0.409 28.441 28.738 0.186 0.000 0.904 71 Q HN 0.389 nan 8.270 nan 0.000 0.420 72 F N 2.163 121.812 119.950 -0.502 0.000 2.063 72 F HA -0.327 4.200 4.527 0.000 0.000 0.298 72 F C 1.771 177.362 175.800 -0.349 0.000 1.109 72 F CA 2.244 59.753 58.000 -0.819 0.000 1.212 72 F CB -0.585 38.096 39.000 -0.532 0.000 0.973 72 F HN 0.118 nan 8.300 nan 0.000 0.480 73 D N 0.367 120.518 120.400 -0.415 0.000 2.103 73 D HA -0.201 4.439 4.640 0.000 0.000 0.190 73 D C 0.904 176.984 176.300 -0.368 0.000 0.997 73 D CA 1.617 55.374 54.000 -0.405 0.000 0.833 73 D CB -0.518 40.206 40.800 -0.127 0.000 0.961 73 D HN 0.324 nan 8.370 nan 0.000 0.447 81 K N 0.000 120.369 120.400 -0.052 0.000 0.000 81 K HA 0.000 4.320 4.320 0.000 0.000 0.000 81 K CA 0.000 56.261 56.287 -0.044 0.000 0.000 81 K CB 0.000 32.470 32.500 -0.049 0.000 0.000 81 K HN 0.000 nan 8.250 nan 0.000 0.000