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 2k1n_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKSTGIVRKV DELGRVVIPI ELRRTLGIAE KDALEIYVDD EKIILKKYKP DATA SEQUENCE NMTCQ 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 M HA 0.000 4.482 4.480 0.003 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 K N 1.731 122.132 120.400 0.003 0.000 2.436 2 K HA -0.090 4.351 4.320 0.003 -0.119 0.282 2 K C -0.511 176.091 176.600 0.003 0.000 1.044 2 K CA 0.715 57.004 56.287 0.003 0.000 1.028 2 K CB -0.304 32.197 32.500 0.002 0.000 0.919 2 K HN -0.028 8.223 8.250 0.003 0.000 0.474 3 S N 4.133 119.835 115.700 0.003 0.000 2.843 3 S HA 0.203 4.674 4.470 0.003 0.000 0.249 3 S C -0.985 173.617 174.600 0.003 0.000 1.047 3 S CA -0.570 57.632 58.200 0.003 0.000 1.042 3 S CB 0.694 63.896 63.200 0.004 0.000 0.936 3 S HN 0.803 9.484 8.310 0.003 -0.369 0.531 4 T N 4.883 119.439 114.554 0.003 0.000 2.734 4 T HA -0.231 4.120 4.350 0.003 0.000 0.269 4 T C 0.775 175.476 174.700 0.002 0.000 0.964 4 T CA 2.014 64.116 62.100 0.003 0.000 1.226 4 T CB -0.719 68.150 68.868 0.002 0.000 0.910 4 T HN -0.611 7.605 8.240 0.003 0.025 0.534 5 G N 6.483 115.285 108.800 0.003 0.000 2.414 5 G HA2 -0.407 3.555 3.960 0.003 0.000 0.256 5 G HA3 -0.407 3.554 3.960 0.002 0.000 0.256 5 G C -1.441 173.461 174.900 0.002 0.000 1.128 5 G CA -0.338 44.763 45.100 0.002 0.000 0.944 5 G HN 0.271 8.563 8.290 0.003 0.000 0.500 6 I N -0.485 120.087 120.570 0.003 0.000 2.412 6 I HA 0.251 4.423 4.170 0.002 0.000 0.296 6 I C -0.654 175.464 176.117 0.002 0.000 0.987 6 I CA -0.854 60.447 61.300 0.002 0.000 1.180 6 I CB 1.832 39.834 38.000 0.003 0.000 1.340 6 I HN -0.366 7.846 8.210 0.003 0.000 0.455 7 V N 8.351 128.266 119.914 0.002 0.000 2.353 7 V HA 0.039 4.160 4.120 0.001 0.000 0.264 7 V C -0.706 175.389 176.094 0.002 0.000 1.049 7 V CA -0.545 61.756 62.300 0.001 0.000 0.896 7 V CB 0.335 32.158 31.823 0.001 0.000 1.025 7 V HN 0.186 8.377 8.190 0.002 0.000 0.475 8 R N 7.532 128.033 120.500 0.002 0.000 2.297 8 R HA 0.168 4.509 4.340 0.002 0.000 0.308 8 R C -0.732 175.569 176.300 0.002 0.000 1.029 8 R CA -0.869 55.233 56.100 0.002 0.000 0.929 8 R CB 0.943 31.244 30.300 0.003 0.000 1.046 8 R HN 0.236 8.508 8.270 0.002 0.000 0.461 9 K N 3.446 123.847 120.400 0.002 0.000 2.218 9 K HA 0.069 4.389 4.320 0.001 0.000 0.276 9 K C -0.221 176.380 176.600 0.001 0.000 1.022 9 K CA -0.323 55.965 56.287 0.001 0.000 0.946 9 K CB 0.501 33.002 32.500 0.001 0.000 1.000 9 K HN 0.229 8.481 8.250 0.002 0.000 0.468 10 V N 3.445 123.359 119.914 0.001 0.000 2.333 10 V HA 0.102 4.223 4.120 0.001 0.000 0.274 10 V C -0.467 175.628 176.094 0.001 0.000 1.028 10 V CA -0.517 61.784 62.300 0.001 0.000 0.851 10 V CB -0.165 31.658 31.823 0.001 0.000 1.000 10 V HN 0.127 8.317 8.190 0.001 0.000 0.456 11 D N 7.506 127.907 120.400 0.001 0.000 2.511 11 D HA 0.106 4.747 4.640 0.001 0.000 0.283 11 D C -0.343 175.957 176.300 0.001 0.000 1.198 11 D CA -1.051 52.949 54.000 0.001 0.000 1.097 11 D CB 2.301 43.102 40.800 0.001 0.000 1.160 11 D HN 0.042 8.413 8.370 0.001 0.000 0.589 12 E N -0.273 119.927 120.200 0.001 0.000 1.858 12 E HA -0.100 4.250 4.350 0.001 0.000 0.278 12 E C -0.943 175.658 176.600 0.001 0.000 1.172 12 E CA 1.270 57.670 56.400 0.001 0.000 1.127 12 E CB -1.925 27.776 29.700 0.001 0.000 1.084 12 E HN 0.164 8.525 8.360 0.001 0.000 0.455 13 L N 1.136 122.360 121.223 0.001 0.000 3.313 13 L HA 0.470 4.811 4.340 0.002 0.000 0.222 13 L C 0.778 177.649 176.870 0.002 0.000 1.519 13 L CA 0.303 55.144 54.840 0.002 0.000 2.125 13 L CB 1.206 43.267 42.059 0.002 0.000 2.091 13 L HN 0.110 8.311 8.230 0.001 0.030 0.708 14 G N -1.963 106.838 108.800 0.002 0.000 3.617 14 G HA2 -0.099 3.862 3.960 0.001 0.000 0.217 14 G HA3 -0.099 3.862 3.960 0.002 0.000 0.217 14 G C -1.018 173.884 174.900 0.003 0.000 0.967 14 G CA -0.008 45.093 45.100 0.002 0.000 0.878 14 G HN 0.107 8.398 8.290 0.002 0.000 0.439 15 R N 0.293 120.795 120.500 0.004 0.000 2.873 15 R HA 0.479 4.822 4.340 0.005 0.000 0.264 15 R C -0.705 175.598 176.300 0.005 0.000 1.026 15 R CA -0.494 55.609 56.100 0.005 0.000 1.002 15 R CB 1.774 32.078 30.300 0.006 0.000 1.174 15 R HN -0.333 7.939 8.270 0.004 0.000 0.488 16 V N -3.304 116.614 119.914 0.006 0.000 3.204 16 V HA 0.370 4.493 4.120 0.005 0.000 0.308 16 V C -1.098 175.000 176.094 0.008 0.000 1.324 16 V CA -1.005 61.298 62.300 0.006 0.000 1.042 16 V CB 0.998 32.824 31.823 0.005 0.000 1.167 16 V HN -0.050 8.145 8.190 0.007 0.000 0.478 17 V N -2.460 117.459 119.914 0.008 0.000 3.164 17 V HA 0.603 4.729 4.120 0.010 0.000 0.313 17 V C -1.699 174.400 176.094 0.009 0.000 1.188 17 V CA -1.293 61.012 62.300 0.009 0.000 1.058 17 V CB 2.941 34.769 31.823 0.008 0.000 1.110 17 V HN 0.267 8.461 8.190 0.007 0.000 0.453 18 I N -1.042 119.535 120.570 0.011 0.000 2.474 18 I HA 0.305 4.480 4.170 0.010 0.000 0.294 18 I C -2.180 173.943 176.117 0.010 0.000 1.005 18 I CA -2.449 58.858 61.300 0.011 0.000 1.113 18 I CB 0.329 38.337 38.000 0.014 0.000 1.289 18 I HN -0.028 8.188 8.210 0.011 0.000 0.436 19 P HA -0.014 4.410 4.420 0.007 0.000 0.266 19 P C 0.220 177.525 177.300 0.008 0.000 1.186 19 P CA -0.094 63.011 63.100 0.007 0.000 0.767 19 P CB 0.640 32.344 31.700 0.006 0.000 0.820 20 I N 3.803 124.378 120.570 0.007 0.000 2.194 20 I HA -0.497 3.679 4.170 0.009 0.000 0.246 20 I C 1.081 177.203 176.117 0.008 0.000 1.093 20 I CA 3.433 64.738 61.300 0.008 0.000 1.355 20 I CB 0.439 38.443 38.000 0.007 0.000 1.046 20 I HN 0.597 8.810 8.210 0.006 0.000 0.413 21 E N -0.155 120.050 120.200 0.007 0.000 2.077 21 E HA -0.354 4.000 4.350 0.007 0.000 0.193 21 E C 1.994 178.598 176.600 0.007 0.000 0.989 21 E CA 3.121 59.525 56.400 0.007 0.000 0.800 21 E CB -1.161 28.542 29.700 0.005 0.000 0.746 21 E HN 0.234 8.597 8.360 0.006 0.000 0.452 22 L N 0.148 121.376 121.223 0.008 0.000 2.072 22 L HA -0.256 4.087 4.340 0.006 0.000 0.205 22 L C 2.200 179.077 176.870 0.011 0.000 1.079 22 L CA 3.231 58.075 54.840 0.008 0.000 0.752 22 L CB -0.416 41.648 42.059 0.008 0.000 0.906 22 L HN -0.838 7.396 8.230 0.007 0.000 0.436 23 R N -0.919 119.589 120.500 0.013 0.000 2.091 23 R HA -0.447 3.905 4.340 0.020 0.000 0.238 23 R C 2.355 178.667 176.300 0.019 0.000 1.136 23 R CA 3.778 59.888 56.100 0.017 0.000 0.959 23 R CB -0.121 30.189 30.300 0.016 0.000 0.856 23 R HN 0.371 8.540 8.270 0.011 0.108 0.437 24 R N -2.964 117.545 120.500 0.015 0.000 2.092 24 R HA -0.222 4.129 4.340 0.018 0.000 0.231 24 R C 1.940 178.250 176.300 0.017 0.000 1.119 24 R CA 2.308 58.417 56.100 0.016 0.000 0.970 24 R CB -0.427 29.881 30.300 0.012 0.000 0.864 24 R HN -0.006 8.271 8.270 0.013 0.000 0.440 25 T N 0.636 115.198 114.554 0.013 0.000 2.904 25 T HA -0.243 4.113 4.350 0.011 0.000 0.267 25 T C 2.239 176.946 174.700 0.013 0.000 1.059 25 T CA 3.216 65.323 62.100 0.011 0.000 1.137 25 T CB -0.156 68.715 68.868 0.006 0.000 0.879 25 T HN -0.464 7.706 8.240 0.012 0.077 0.467 26 L N -0.880 120.354 121.223 0.017 0.000 2.042 26 L HA -0.278 4.065 4.340 0.005 0.000 0.210 26 L C 0.406 177.302 176.870 0.043 0.000 1.076 26 L CA 1.970 56.823 54.840 0.022 0.000 0.749 26 L CB 0.007 42.085 42.059 0.031 0.000 0.893 26 L HN -0.110 8.017 8.230 0.017 0.113 0.432 27 G N -3.865 104.967 108.800 0.052 0.000 2.272 27 G HA2 -0.303 3.690 3.960 0.055 0.000 0.280 27 G HA3 -0.303 3.699 3.960 0.070 0.000 0.280 27 G C -0.618 174.359 174.900 0.127 0.000 1.067 27 G CA 0.120 45.263 45.100 0.072 0.000 0.902 27 G HN -0.385 7.923 8.290 0.041 0.007 0.500 28 I N -6.982 113.659 120.570 0.118 0.000 3.436 28 I HA 0.511 4.801 4.170 0.201 0.000 0.296 28 I C -1.690 174.464 176.117 0.062 0.000 1.143 28 I CA -2.568 58.820 61.300 0.147 0.000 1.009 28 I CB 2.631 40.745 38.000 0.190 0.000 1.301 28 I HN -0.811 7.449 8.210 0.083 0.000 0.503 29 A N -0.552 122.286 122.820 0.030 0.000 2.257 29 A HA 0.219 4.541 4.320 0.003 0.000 0.289 29 A C 1.410 179.003 177.584 0.015 0.000 1.095 29 A CA -0.992 51.047 52.037 0.003 0.000 0.836 29 A CB 1.223 20.206 19.000 -0.030 0.000 1.111 29 A HN 0.370 8.947 8.150 0.029 -0.410 0.497 30 E N -0.663 119.541 120.200 0.007 0.000 2.072 30 E HA -0.192 4.167 4.350 0.015 0.000 0.191 30 E C 0.468 177.075 176.600 0.011 0.000 0.985 30 E CA 2.108 58.514 56.400 0.010 0.000 0.801 30 E CB -0.277 29.426 29.700 0.006 0.000 0.750 30 E HN 0.335 8.696 8.360 0.001 0.000 0.452 31 K N -0.449 119.953 120.400 0.004 0.000 2.811 31 K HA 0.114 4.440 4.320 0.009 0.000 0.217 31 K C -1.231 175.371 176.600 0.003 0.000 1.115 31 K CA -0.915 55.374 56.287 0.004 0.000 1.179 31 K CB 0.080 32.579 32.500 -0.002 0.000 0.994 31 K HN -0.134 8.114 8.250 -0.002 0.000 0.464 32 D N 1.284 121.692 120.400 0.014 0.000 2.348 32 D HA 0.005 4.639 4.640 -0.011 0.000 0.272 32 D C -0.786 175.542 176.300 0.046 0.000 1.237 32 D CA -0.184 53.829 54.000 0.021 0.000 1.042 32 D CB 1.711 42.544 40.800 0.055 0.000 1.117 32 D HN -0.623 7.667 8.370 0.020 0.092 0.548 33 A N -1.247 121.625 122.820 0.086 0.000 2.374 33 A HA 0.416 4.772 4.320 0.061 0.000 0.305 33 A C -1.692 175.958 177.584 0.110 0.000 1.053 33 A CA -0.710 51.379 52.037 0.087 0.000 0.726 33 A CB 2.378 21.427 19.000 0.080 0.000 1.229 33 A HN 0.185 8.410 8.150 0.125 0.000 0.431 34 L N 1.884 123.150 121.223 0.072 0.000 2.322 34 L HA 0.261 4.729 4.340 0.058 -0.094 0.281 34 L C -0.495 176.403 176.870 0.047 0.000 1.014 34 L CA -1.305 53.568 54.840 0.056 0.000 0.815 34 L CB 2.299 44.384 42.059 0.043 0.000 1.247 34 L HN 0.327 8.592 8.230 0.059 0.000 0.421 35 E N 4.231 124.451 120.200 0.033 0.000 2.070 35 E HA 0.019 4.396 4.350 0.044 0.000 0.282 35 E C -1.006 175.630 176.600 0.060 0.000 1.104 35 E CA -0.701 55.720 56.400 0.036 0.000 0.876 35 E CB 0.381 30.083 29.700 0.004 0.000 1.055 35 E HN 0.037 8.303 8.360 0.017 0.104 0.401 36 I N 6.910 127.525 120.570 0.075 0.000 2.352 36 I HA -0.022 4.197 4.170 0.081 0.000 0.290 36 I C -0.462 175.753 176.117 0.163 0.000 1.036 36 I CA -0.037 61.317 61.300 0.089 0.000 1.336 36 I CB 0.207 38.241 38.000 0.056 0.000 1.407 36 I HN 0.244 8.494 8.210 0.066 0.000 0.497 37 Y N 8.966 129.265 120.300 -0.003 0.000 2.512 37 Y HA 0.256 4.805 4.550 -0.002 0.000 0.348 37 Y C -2.085 173.814 175.900 -0.003 0.000 0.990 37 Y CA -1.219 56.879 58.100 -0.003 0.000 1.033 37 Y CB 4.086 42.542 38.460 -0.006 0.000 1.259 37 Y HN 0.205 8.590 8.280 0.174 0.000 0.461 38 V N 1.202 120.783 119.914 -0.556 0.000 2.973 38 V HA 0.477 4.600 4.120 -0.174 -0.108 0.314 38 V C -1.132 174.758 176.094 -0.340 0.000 1.066 38 V CA -1.715 60.373 62.300 -0.353 0.000 1.021 38 V CB 1.320 32.968 31.823 -0.292 0.000 1.076 38 V HN 0.235 7.812 8.190 -1.022 0.000 0.462 39 D N 2.777 123.084 120.400 -0.156 0.000 2.381 39 D HA 0.275 4.860 4.640 -0.090 0.000 0.245 39 D C -0.618 175.646 176.300 -0.059 0.000 1.297 39 D CA -0.179 53.774 54.000 -0.079 0.000 0.931 39 D CB 1.057 41.850 40.800 -0.012 0.000 1.334 39 D HN 0.359 8.574 8.370 -0.123 0.082 0.535 40 D N 3.174 123.534 120.400 -0.068 0.000 4.428 40 D HA -0.399 4.213 4.640 -0.047 0.000 0.207 40 D C -0.524 175.748 176.300 -0.048 0.000 0.964 40 D CA 2.793 56.765 54.000 -0.047 0.000 2.109 40 D CB -0.556 40.228 40.800 -0.027 0.000 1.140 40 D HN 0.214 8.530 8.370 -0.091 0.000 0.408 41 E N -1.405 118.772 120.200 -0.039 0.000 2.702 41 E HA 0.186 4.512 4.350 -0.040 0.000 0.225 41 E C -0.209 176.373 176.600 -0.031 0.000 0.942 41 E CA -0.158 56.222 56.400 -0.034 0.000 1.210 41 E CB 1.859 31.544 29.700 -0.024 0.000 1.143 41 E HN -0.063 8.249 8.360 -0.033 0.029 0.544 42 K N 0.489 120.870 120.400 -0.032 0.000 2.288 42 K HA 0.345 4.654 4.320 -0.018 0.000 0.234 42 K C -1.690 174.891 176.600 -0.031 0.000 1.037 42 K CA -1.234 55.040 56.287 -0.023 0.000 0.914 42 K CB 2.991 35.484 32.500 -0.012 0.000 1.197 42 K HN -0.033 8.073 8.250 -0.037 0.123 0.471 43 I N -1.620 118.942 120.570 -0.015 0.000 2.582 43 I HA 0.397 4.665 4.170 -0.029 -0.116 0.292 43 I C -0.689 175.441 176.117 0.021 0.000 1.066 43 I CA -0.958 60.337 61.300 -0.008 0.000 1.053 43 I CB 2.853 40.850 38.000 -0.005 0.000 1.241 43 I HN -0.014 8.192 8.210 -0.006 0.000 0.421 44 I N 6.892 127.495 120.570 0.054 0.000 2.382 44 I HA 0.227 4.427 4.170 0.051 0.000 0.285 44 I C -1.664 174.505 176.117 0.087 0.000 1.007 44 I CA -0.940 60.408 61.300 0.080 0.000 1.142 44 I CB 1.720 39.798 38.000 0.129 0.000 1.289 44 I HN 1.120 9.244 8.210 0.057 0.120 0.453 45 L N 8.177 129.430 121.223 0.050 0.000 2.265 45 L HA 0.619 5.244 4.340 0.057 -0.251 0.289 45 L C -0.167 176.713 176.870 0.017 0.000 1.033 45 L CA -0.886 53.978 54.840 0.040 0.000 0.814 45 L CB 0.708 42.785 42.059 0.030 0.000 1.203 45 L HN 0.371 8.623 8.230 0.037 0.000 0.423 46 K N 4.130 124.533 120.400 0.006 0.000 2.419 46 K HA 0.372 4.669 4.320 -0.037 0.000 0.246 46 K C -0.697 175.870 176.600 -0.056 0.000 1.037 46 K CA -1.580 54.686 56.287 -0.035 0.000 0.982 46 K CB 1.254 33.720 32.500 -0.057 0.000 1.283 46 K HN 0.615 8.770 8.250 0.021 0.107 0.500 47 K N -1.327 118.995 120.400 -0.129 0.000 2.386 47 K HA 0.007 4.261 4.320 -0.111 0.000 0.249 47 K C 0.361 176.851 176.600 -0.184 0.000 1.055 47 K CA -0.189 55.968 56.287 -0.216 0.000 0.930 47 K CB 0.368 32.589 32.500 -0.465 0.000 1.230 47 K HN 0.011 8.174 8.250 -0.147 0.000 0.507 48 Y N -3.906 116.394 120.300 -0.000 0.000 2.597 48 Y HA -0.131 4.539 4.550 0.002 -0.120 0.336 48 Y C 0.011 175.909 175.900 -0.004 0.000 1.216 48 Y CA 0.510 58.610 58.100 -0.001 0.000 1.463 48 Y CB 0.167 38.627 38.460 -0.000 0.000 1.303 48 Y HN 0.063 8.062 8.280 -0.468 0.000 0.576 49 K N 2.232 122.724 120.400 0.154 0.000 2.572 49 K HA 0.208 4.591 4.320 0.106 0.000 0.263 49 K C -2.022 174.624 176.600 0.076 0.000 0.932 49 K CA -1.930 54.408 56.287 0.084 0.000 0.838 49 K CB 2.246 34.752 32.500 0.009 0.000 1.366 49 K HN -0.197 8.152 8.250 0.165 0.000 0.425 50 P HA 0.145 4.591 4.420 0.044 0.000 0.231 50 P C -1.440 175.876 177.300 0.027 0.000 1.756 50 P CA -0.213 62.912 63.100 0.041 0.000 0.990 50 P CB -1.809 29.912 31.700 0.035 0.000 1.973 51 N N 1.794 120.511 118.700 0.028 0.000 2.518 51 N HA 0.179 4.929 4.740 0.016 0.000 0.254 51 N C -1.014 174.511 175.510 0.025 0.000 0.979 51 N CA -0.204 52.859 53.050 0.021 0.000 0.930 51 N CB 1.280 39.778 38.487 0.018 0.000 1.152 51 N HN -0.097 8.239 8.380 0.037 0.066 0.505 52 M N 3.545 123.158 119.600 0.021 0.000 2.644 52 M HA 0.369 4.862 4.480 0.022 0.000 0.316 52 M C -1.046 175.266 176.300 0.019 0.000 1.200 52 M CA -1.769 53.543 55.300 0.020 0.000 0.944 52 M CB 2.726 35.336 32.600 0.016 0.000 1.691 52 M HN 0.286 8.587 8.290 0.018 0.000 0.471 53 T N 2.109 116.674 114.554 0.019 0.000 2.853 53 T HA -0.039 4.324 4.350 0.021 0.000 0.298 53 T C -0.268 174.441 174.700 0.015 0.000 0.978 53 T CA 1.546 63.657 62.100 0.018 0.000 1.152 53 T CB -0.164 68.714 68.868 0.017 0.000 0.914 53 T HN 0.352 8.603 8.240 0.019 0.000 0.539 54 C N 2.043 121.352 119.300 0.015 0.000 4.432 54 C HA -0.243 4.224 4.460 0.013 0.000 0.294 54 C C -0.696 174.301 174.990 0.011 0.000 1.398 54 C CA 0.423 59.449 59.018 0.012 0.000 1.988 54 C CB -2.427 25.319 27.740 0.010 0.000 1.251 54 C HN 0.652 8.893 8.230 0.017 0.000 0.791 55 Q N 0.000 119.807 119.800 0.012 0.000 2.315 55 Q HA 0.000 4.345 4.340 0.009 0.000 0.214 55 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 55 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 55 Q HN 0.000 8.256 8.270 0.014 0.022 0.481