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_B 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 4.480 4.480 -0.001 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 K N 0.356 120.757 120.400 0.001 0.000 2.836 2 K HA 0.131 4.452 4.320 0.001 0.000 0.300 2 K C 0.304 176.905 176.600 0.001 0.000 1.004 2 K CA -0.842 55.445 56.287 0.001 0.000 1.140 2 K CB 0.851 33.352 32.500 0.002 0.000 1.458 2 K HN -0.330 7.920 8.250 0.001 0.000 0.550 3 S N 0.986 116.687 115.700 0.002 0.000 3.983 3 S HA 0.182 4.653 4.470 0.001 0.000 0.194 3 S C -0.397 174.205 174.600 0.002 0.000 1.464 3 S CA -0.247 57.954 58.200 0.002 0.000 1.021 3 S CB -1.651 61.551 63.200 0.002 0.000 1.424 3 S HN 0.159 8.669 8.310 0.002 -0.199 0.473 4 T N -0.275 114.280 114.554 0.002 0.000 2.942 4 T HA -0.067 4.285 4.350 0.003 0.000 0.265 4 T C 0.294 174.996 174.700 0.002 0.000 1.062 4 T CA 1.058 63.159 62.100 0.002 0.000 1.139 4 T CB 0.629 69.497 68.868 0.001 0.000 0.883 4 T HN -0.342 7.835 8.240 0.001 0.063 0.468 5 G N -0.128 108.673 108.800 0.001 0.000 2.659 5 G HA2 0.156 4.117 3.960 0.002 0.000 0.291 5 G HA3 0.156 4.116 3.960 -0.000 0.000 0.291 5 G C -1.645 173.256 174.900 0.000 0.000 1.379 5 G CA 0.335 45.435 45.100 0.001 0.000 1.254 5 G HN -0.511 7.779 8.290 0.001 0.000 0.590 6 I N 2.392 122.963 120.570 0.001 0.000 3.135 6 I HA 0.120 4.290 4.170 0.000 0.000 0.253 6 I C -1.796 174.322 176.117 0.002 0.000 1.015 6 I CA 0.110 61.411 61.300 0.001 0.000 1.549 6 I CB 0.615 38.615 38.000 0.001 0.000 2.177 6 I HN 0.023 8.235 8.210 0.002 0.000 0.329 7 V N 1.487 121.403 119.914 0.003 0.000 3.108 7 V HA 0.400 4.523 4.120 0.005 0.000 0.287 7 V C -2.156 173.941 176.094 0.004 0.000 1.436 7 V CA -0.567 61.735 62.300 0.004 0.000 1.001 7 V CB 2.254 34.079 31.823 0.003 0.000 1.141 7 V HN -0.118 8.073 8.190 0.003 0.000 0.443 8 R N 3.142 123.646 120.500 0.005 0.000 2.707 8 R HA 0.286 4.629 4.340 0.005 0.000 0.272 8 R C -1.891 174.412 176.300 0.006 0.000 1.011 8 R CA -1.067 55.037 56.100 0.006 0.000 0.893 8 R CB 3.249 33.553 30.300 0.007 0.000 1.233 8 R HN 0.071 8.344 8.270 0.006 0.000 0.464 9 K N 1.859 122.263 120.400 0.005 0.000 2.298 9 K HA 0.109 4.432 4.320 0.005 0.000 0.280 9 K C -0.135 176.468 176.600 0.006 0.000 1.032 9 K CA -0.387 55.904 56.287 0.005 0.000 0.958 9 K CB 0.022 32.525 32.500 0.004 0.000 0.978 9 K HN 0.171 8.424 8.250 0.005 0.000 0.472 10 V N -0.903 119.015 119.914 0.006 0.000 2.607 10 V HA 0.064 4.263 4.120 0.007 -0.075 0.289 10 V C -0.176 175.921 176.094 0.006 0.000 1.053 10 V CA -1.242 61.062 62.300 0.007 0.000 0.996 10 V CB 1.039 32.866 31.823 0.007 0.000 0.995 10 V HN -0.024 8.169 8.190 0.006 0.000 0.476 11 D N 5.865 126.268 120.400 0.006 0.000 2.423 11 D HA -0.067 4.576 4.640 0.005 0.000 0.238 11 D C 1.465 177.767 176.300 0.004 0.000 1.142 11 D CA 0.299 54.302 54.000 0.005 0.000 0.884 11 D CB 1.131 41.934 40.800 0.005 0.000 1.199 11 D HN 0.473 8.746 8.370 0.007 0.100 0.438 12 E N 3.181 123.383 120.200 0.004 0.000 2.333 12 E HA -0.211 4.141 4.350 0.003 0.000 0.198 12 E C -0.136 176.465 176.600 0.003 0.000 1.007 12 E CA 2.506 58.908 56.400 0.003 0.000 0.845 12 E CB -0.352 29.350 29.700 0.003 0.000 0.766 12 E HN 0.529 8.891 8.360 0.003 0.000 0.507 13 L N -2.366 118.859 121.223 0.003 0.000 2.611 13 L HA 0.166 4.508 4.340 0.002 0.000 0.229 13 L C 0.253 177.125 176.870 0.003 0.000 1.137 13 L CA -0.165 54.677 54.840 0.003 0.000 0.901 13 L CB -1.032 41.028 42.059 0.003 0.000 1.098 13 L HN -0.730 7.438 8.230 0.003 0.064 0.456 14 G N 1.029 109.831 108.800 0.004 0.000 2.341 14 G HA2 -0.404 3.559 3.960 0.005 0.000 0.278 14 G HA3 -0.404 3.559 3.960 0.005 0.000 0.278 14 G C -1.527 173.376 174.900 0.006 0.000 1.111 14 G CA 0.154 45.257 45.100 0.005 0.000 0.982 14 G HN 0.028 8.123 8.290 0.004 0.198 0.502 15 R N -1.141 119.363 120.500 0.007 0.000 2.532 15 R HA 0.380 4.725 4.340 0.009 0.000 0.297 15 R C -1.409 174.896 176.300 0.009 0.000 0.984 15 R CA -1.768 54.336 56.100 0.008 0.000 0.884 15 R CB 2.579 32.883 30.300 0.007 0.000 1.182 15 R HN -0.770 7.504 8.270 0.006 0.000 0.442 16 V N 4.140 124.061 119.914 0.012 0.000 2.509 16 V HA 0.076 4.203 4.120 0.011 0.000 0.284 16 V C -0.179 175.923 176.094 0.013 0.000 1.047 16 V CA -0.899 61.409 62.300 0.013 0.000 0.952 16 V CB 0.720 32.552 31.823 0.015 0.000 0.988 16 V HN 0.255 8.453 8.190 0.013 0.000 0.469 17 V N 1.028 120.949 119.914 0.012 0.000 2.864 17 V HA 0.339 4.467 4.120 0.014 0.000 0.314 17 V C -0.729 175.373 176.094 0.013 0.000 1.073 17 V CA -1.757 60.550 62.300 0.012 0.000 0.956 17 V CB 2.364 34.193 31.823 0.010 0.000 1.023 17 V HN -0.190 8.006 8.190 0.011 0.000 0.435 18 I N 2.439 123.017 120.570 0.014 0.000 2.474 18 I HA 0.230 4.408 4.170 0.014 0.000 0.287 18 I C -1.029 175.094 176.117 0.011 0.000 1.048 18 I CA -3.800 57.509 61.300 0.014 0.000 1.383 18 I CB -0.881 37.130 38.000 0.017 0.000 1.412 18 I HN 0.201 8.420 8.210 0.015 0.000 0.531 19 P HA 0.066 4.490 4.420 0.007 0.000 0.261 19 P C 0.453 177.758 177.300 0.007 0.000 1.173 19 P CA -0.023 63.081 63.100 0.007 0.000 0.760 19 P CB 0.450 32.154 31.700 0.006 0.000 0.783 20 I N 3.295 123.869 120.570 0.007 0.000 2.118 20 I HA -0.541 3.634 4.170 0.007 0.000 0.241 20 I C 1.874 177.995 176.117 0.006 0.000 1.070 20 I CA 4.158 65.462 61.300 0.006 0.000 1.327 20 I CB -0.261 37.742 38.000 0.005 0.000 1.034 20 I HN 0.136 8.349 8.210 0.006 0.000 0.405 21 E N -1.881 118.322 120.200 0.005 0.000 2.171 21 E HA -0.373 3.980 4.350 0.004 0.000 0.197 21 E C 2.220 178.823 176.600 0.005 0.000 0.997 21 E CA 3.336 59.739 56.400 0.004 0.000 0.810 21 E CB -0.909 28.793 29.700 0.003 0.000 0.738 21 E HN 0.282 8.645 8.360 0.005 0.000 0.467 22 L N -0.093 121.133 121.223 0.006 0.000 1.988 22 L HA -0.256 4.087 4.340 0.005 0.000 0.207 22 L C 1.557 178.432 176.870 0.008 0.000 1.071 22 L CA 3.307 58.151 54.840 0.006 0.000 0.744 22 L CB -0.312 41.750 42.059 0.006 0.000 0.893 22 L HN -0.799 7.311 8.230 0.006 0.123 0.433 23 R N -2.160 118.345 120.500 0.009 0.000 2.115 23 R HA -0.264 4.084 4.340 0.013 0.000 0.230 23 R C 1.738 178.044 176.300 0.010 0.000 1.111 23 R CA 1.947 58.054 56.100 0.011 0.000 0.976 23 R CB -0.267 30.041 30.300 0.013 0.000 0.870 23 R HN -0.542 7.733 8.270 0.009 0.000 0.445 24 R N -4.022 116.483 120.500 0.008 0.000 2.148 24 R HA -0.140 4.205 4.340 0.007 0.000 0.223 24 R C 1.725 178.028 176.300 0.006 0.000 1.088 24 R CA 2.247 58.351 56.100 0.007 0.000 0.985 24 R CB 0.085 30.389 30.300 0.006 0.000 0.880 24 R HN 0.084 8.339 8.270 0.007 0.020 0.451 25 T N -1.093 113.464 114.554 0.006 0.000 3.004 25 T HA 0.026 4.378 4.350 0.005 0.000 0.243 25 T C 0.134 174.838 174.700 0.005 0.000 1.020 25 T CA 2.169 64.272 62.100 0.005 0.000 1.145 25 T CB 1.404 70.274 68.868 0.004 0.000 0.876 25 T HN -0.522 7.592 8.240 0.006 0.129 0.449 26 L N 1.241 122.468 121.223 0.006 0.000 2.427 26 L HA 0.233 4.577 4.340 0.007 0.000 0.264 26 L C -0.427 176.449 176.870 0.010 0.000 0.989 26 L CA 0.002 54.846 54.840 0.007 0.000 0.865 26 L CB 1.365 43.427 42.059 0.004 0.000 1.209 26 L HN 0.166 8.400 8.230 0.006 0.000 0.430 27 G N 4.111 112.919 108.800 0.012 0.000 3.401 27 G HA2 0.123 4.094 3.960 0.019 0.000 0.251 27 G HA3 0.123 4.094 3.960 0.018 0.000 0.251 27 G C 0.081 174.993 174.900 0.020 0.000 0.960 27 G CA 0.145 45.255 45.100 0.017 0.000 1.900 27 G HN 0.500 8.797 8.290 0.011 0.000 0.645 28 I N -4.517 116.063 120.570 0.015 0.000 3.735 28 I HA 0.099 4.277 4.170 0.013 0.000 0.310 28 I C -1.009 175.117 176.117 0.015 0.000 1.270 28 I CA -0.012 61.295 61.300 0.012 0.000 1.207 28 I CB -0.124 37.878 38.000 0.003 0.000 1.013 28 I HN -0.650 7.479 8.210 0.013 0.088 0.452 29 A N 0.625 123.462 122.820 0.028 0.000 2.446 29 A HA 0.259 4.600 4.320 0.034 0.000 0.282 29 A C -0.363 177.264 177.584 0.072 0.000 1.102 29 A CA -0.625 51.436 52.037 0.041 0.000 0.737 29 A CB 1.427 20.445 19.000 0.030 0.000 1.212 29 A HN -0.510 7.567 8.150 0.029 0.090 0.434 30 E N 4.195 124.469 120.200 0.124 0.000 2.397 30 E HA -0.040 4.366 4.350 0.092 0.000 0.254 30 E C -1.217 175.466 176.600 0.139 0.000 1.231 30 E CA 0.196 56.683 56.400 0.146 0.000 0.954 30 E CB 1.331 31.166 29.700 0.225 0.000 1.024 30 E HN 0.303 8.745 8.360 0.136 0.000 0.481 31 K N 0.272 120.720 120.400 0.081 0.000 2.507 31 K HA 0.237 4.606 4.320 0.082 0.000 0.252 31 K C -1.287 175.312 176.600 -0.001 0.000 0.943 31 K CA -0.146 56.172 56.287 0.052 0.000 0.808 31 K CB 0.620 33.140 32.500 0.033 0.000 1.142 31 K HN 0.075 8.359 8.250 0.056 0.000 0.426 32 D N 1.484 121.877 120.400 -0.011 0.000 1.262 32 D HA -0.094 4.517 4.640 -0.048 0.000 0.732 32 D C -1.189 175.082 176.300 -0.049 0.000 0.888 32 D CA 0.434 54.392 54.000 -0.070 0.000 0.984 32 D CB 0.500 41.195 40.800 -0.175 0.000 2.704 32 D HN 0.227 8.619 8.370 0.036 0.000 0.290 33 A N 0.171 122.971 122.820 -0.033 0.000 2.539 33 A HA 0.475 4.816 4.320 0.036 0.000 0.296 33 A C -2.552 175.155 177.584 0.204 0.000 1.073 33 A CA -0.320 51.746 52.037 0.049 0.000 0.700 33 A CB 2.326 21.327 19.000 0.001 0.000 1.296 33 A HN -0.057 8.054 8.150 -0.066 0.000 0.405 34 L N -1.485 119.829 121.223 0.151 0.000 2.469 34 L HA 0.184 4.714 4.340 0.201 -0.070 0.256 34 L C -1.461 175.467 176.870 0.097 0.000 1.006 34 L CA -0.533 54.398 54.840 0.151 0.000 0.832 34 L CB 4.615 46.744 42.059 0.116 0.000 1.421 34 L HN -0.004 8.284 8.230 0.096 0.000 0.410 35 E N 1.720 121.981 120.200 0.101 0.000 2.167 35 E HA 0.157 4.488 4.350 -0.032 0.000 0.284 35 E C -1.503 175.114 176.600 0.029 0.000 1.016 35 E CA -0.948 55.468 56.400 0.027 0.000 0.817 35 E CB 1.413 31.151 29.700 0.064 0.000 1.080 35 E HN 0.301 8.626 8.360 0.130 0.113 0.397 36 I N 5.045 125.563 120.570 -0.087 0.000 2.301 36 I HA 0.062 4.276 4.170 0.073 0.000 0.292 36 I C -0.360 175.671 176.117 -0.143 0.000 1.046 36 I CA -2.143 59.136 61.300 -0.035 0.000 1.282 36 I CB -1.245 36.737 38.000 -0.029 0.000 1.409 36 I HN 0.620 8.756 8.210 -0.123 0.000 0.484 37 Y N 7.641 127.944 120.300 0.005 0.000 2.593 37 Y HA 0.157 4.708 4.550 0.003 0.000 0.331 37 Y C -0.991 174.911 175.900 0.003 0.000 0.986 37 Y CA -1.813 56.289 58.100 0.003 0.000 1.262 37 Y CB -0.086 38.374 38.460 -0.000 0.000 1.098 37 Y HN 0.827 9.297 8.280 0.317 0.000 0.506 38 V N 6.717 126.685 119.914 0.091 0.000 2.341 38 V HA -0.152 4.006 4.120 0.063 0.000 0.248 38 V C -0.400 175.736 176.094 0.069 0.000 1.107 38 V CA 0.696 63.033 62.300 0.062 0.000 1.069 38 V CB -0.633 31.206 31.823 0.026 0.000 1.177 38 V HN 0.651 8.862 8.190 0.034 0.000 0.492 39 D N 9.099 129.543 120.400 0.074 0.000 2.563 39 D HA -0.003 4.673 4.640 0.060 0.000 0.222 39 D C -0.110 176.211 176.300 0.035 0.000 1.145 39 D CA -0.265 53.769 54.000 0.056 0.000 1.001 39 D CB -0.386 40.443 40.800 0.049 0.000 1.049 39 D HN 0.194 8.611 8.370 0.078 0.000 0.515 40 D N 4.868 125.285 120.400 0.030 0.000 4.428 40 D HA -0.414 4.237 4.640 0.018 0.000 0.207 40 D C -0.521 175.790 176.300 0.018 0.000 0.964 40 D CA 3.081 57.093 54.000 0.020 0.000 2.109 40 D CB -0.519 40.291 40.800 0.016 0.000 1.140 40 D HN -0.089 8.259 8.370 0.033 0.041 0.408 41 E N -1.549 118.661 120.200 0.017 0.000 2.572 41 E HA 0.186 4.545 4.350 0.015 0.000 0.220 41 E C -1.134 175.476 176.600 0.017 0.000 0.945 41 E CA -0.125 56.284 56.400 0.015 0.000 1.070 41 E CB 0.891 30.598 29.700 0.011 0.000 1.090 41 E HN -0.016 8.329 8.360 0.017 0.025 0.506 42 K N 0.349 120.762 120.400 0.022 0.000 2.221 42 K HA 0.387 4.719 4.320 0.020 0.000 0.258 42 K C -1.443 175.179 176.600 0.037 0.000 0.944 42 K CA -1.117 55.184 56.287 0.024 0.000 0.823 42 K CB 1.907 34.417 32.500 0.017 0.000 1.113 42 K HN -0.244 7.916 8.250 0.023 0.104 0.431 43 I N 3.435 124.028 120.570 0.038 0.000 2.310 43 I HA 0.239 4.592 4.170 0.068 -0.142 0.287 43 I C -0.355 175.802 176.117 0.066 0.000 1.073 43 I CA -1.121 60.212 61.300 0.055 0.000 1.216 43 I CB -0.523 37.503 38.000 0.043 0.000 1.415 43 I HN 0.430 8.658 8.210 0.030 0.000 0.480 44 I N 8.023 128.651 120.570 0.096 0.000 2.352 44 I HA 0.059 4.255 4.170 0.043 0.000 0.290 44 I C -1.315 174.897 176.117 0.159 0.000 1.036 44 I CA -0.404 60.944 61.300 0.080 0.000 1.336 44 I CB 0.541 38.547 38.000 0.011 0.000 1.407 44 I HN 0.541 8.824 8.210 0.122 0.000 0.497 45 L N 7.068 128.354 121.223 0.105 0.000 2.272 45 L HA 0.749 5.438 4.340 0.194 -0.233 0.289 45 L C -0.181 176.754 176.870 0.108 0.000 1.032 45 L CA -1.262 53.657 54.840 0.131 0.000 0.810 45 L CB 0.694 42.803 42.059 0.083 0.000 1.205 45 L HN 0.344 8.610 8.230 0.060 0.000 0.422 46 K N 4.716 125.225 120.400 0.181 0.000 2.280 46 K HA 0.350 4.684 4.320 0.023 0.000 0.234 46 K C -0.875 175.766 176.600 0.068 0.000 1.028 46 K CA -2.168 54.181 56.287 0.104 0.000 0.882 46 K CB 3.441 36.030 32.500 0.149 0.000 1.194 46 K HN 0.570 8.998 8.250 0.296 0.000 0.458 47 K N -0.187 120.192 120.400 -0.034 0.000 2.440 47 K HA -0.207 4.001 4.320 -0.188 0.000 0.270 47 K C -0.166 176.347 176.600 -0.145 0.000 0.980 47 K CA 1.281 57.450 56.287 -0.198 0.000 0.953 47 K CB 0.051 32.344 32.500 -0.345 0.000 0.925 47 K HN 0.117 8.339 8.250 -0.047 0.000 0.497 48 Y N -1.223 119.100 120.300 0.040 0.000 2.597 48 Y HA -0.143 4.424 4.550 0.028 0.000 0.336 48 Y C -0.224 175.692 175.900 0.027 0.000 1.216 48 Y CA 0.264 58.381 58.100 0.028 0.000 1.463 48 Y CB 0.128 38.598 38.460 0.017 0.000 1.303 48 Y HN -0.001 7.879 8.280 -0.666 0.000 0.576 49 K N 3.136 123.635 120.400 0.164 0.000 2.443 49 K HA 0.327 4.709 4.320 0.103 0.000 0.251 49 K C -1.481 175.173 176.600 0.090 0.000 0.972 49 K CA -2.928 53.419 56.287 0.101 0.000 0.833 49 K CB 1.889 34.420 32.500 0.053 0.000 1.317 49 K HN -0.152 8.195 8.250 0.161 0.000 0.441 50 P HA -0.124 4.324 4.420 0.048 0.000 0.208 50 P C -0.739 176.576 177.300 0.025 0.000 1.200 50 P CA 0.757 63.884 63.100 0.045 0.000 0.924 50 P CB 0.454 32.175 31.700 0.036 0.000 0.774 51 N N -1.886 116.823 118.700 0.016 0.000 2.699 51 N HA -0.186 4.555 4.740 0.001 0.000 0.256 51 N C -1.189 174.320 175.510 -0.001 0.000 0.993 51 N CA 0.301 53.352 53.050 0.002 0.000 0.759 51 N CB -0.578 37.902 38.487 -0.012 0.000 0.906 51 N HN 0.030 8.422 8.380 0.020 0.000 0.541 52 M N -2.913 116.689 119.600 0.003 0.000 2.184 52 M HA 0.162 4.641 4.480 -0.001 0.000 0.351 52 M C 0.232 176.531 176.300 -0.002 0.000 1.395 52 M CA 0.269 55.569 55.300 0.000 0.000 1.117 52 M CB -0.597 32.005 32.600 0.003 0.000 1.708 52 M HN -0.314 7.980 8.290 0.006 0.000 0.468 53 T N 4.122 118.673 114.554 -0.005 0.000 3.010 53 T HA 0.012 4.359 4.350 -0.006 0.000 0.252 53 T C -0.120 174.577 174.700 -0.004 0.000 1.047 53 T CA 1.019 63.115 62.100 -0.006 0.000 1.140 53 T CB 0.358 69.221 68.868 -0.009 0.000 0.885 53 T HN 0.376 8.612 8.240 -0.006 0.000 0.464 54 C N 0.788 120.086 119.300 -0.004 0.000 3.311 54 C HA 0.293 4.752 4.460 -0.003 0.000 0.325 54 C C -1.267 173.721 174.990 -0.003 0.000 1.352 54 C CA -1.583 57.433 59.018 -0.003 0.000 1.308 54 C CB 1.383 29.121 27.740 -0.004 0.000 1.619 54 C HN -0.316 7.911 8.230 -0.004 0.000 0.469 55 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 55 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 55 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 55 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 55 Q HN 0.000 8.269 8.270 -0.002 0.000 0.481