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 2nr5_1_A DATA FIRST_RESID 3 DATA SEQUENCE TKKERIAIQR SXAEEALGKL KAIRQLCGAE DXXXXSDXQE VEIWTNRIKE DATA SEQUENCE LEDWLWGESP IA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.704 174.700 0.007 0.000 1.109 3 T CA 0.000 62.103 62.100 0.006 0.000 1.349 3 T CB 0.000 68.871 68.868 0.004 0.000 0.612 4 K N 1.398 121.802 120.400 0.007 0.000 2.044 4 K HA -0.068 4.252 4.320 0.000 0.000 0.210 4 K C 2.099 178.704 176.600 0.009 0.000 1.049 4 K CA 2.307 58.599 56.287 0.008 0.000 0.927 4 K CB -0.385 32.119 32.500 0.007 0.000 0.713 4 K HN 0.655 nan 8.250 nan 0.000 0.443 5 K N 0.381 120.785 120.400 0.006 0.000 2.097 5 K HA -0.183 4.137 4.320 0.000 0.000 0.206 5 K C 1.803 178.408 176.600 0.008 0.000 1.049 5 K CA 1.845 58.136 56.287 0.006 0.000 0.933 5 K CB -0.061 32.440 32.500 0.002 0.000 0.717 5 K HN 0.286 nan 8.250 nan 0.000 0.442 6 E N -0.111 120.094 120.200 0.008 0.000 2.072 6 E HA -0.188 4.162 4.350 0.000 0.000 0.191 6 E C 2.153 178.762 176.600 0.015 0.000 0.985 6 E CA 0.838 57.244 56.400 0.010 0.000 0.801 6 E CB -0.007 29.698 29.700 0.008 0.000 0.750 6 E HN 0.085 nan 8.360 nan 0.000 0.452 7 R N 0.976 121.485 120.500 0.015 0.000 2.091 7 R HA -0.080 4.260 4.340 0.000 0.000 0.238 7 R C 2.012 178.328 176.300 0.026 0.000 1.136 7 R CA 1.159 57.271 56.100 0.020 0.000 0.959 7 R CB -0.445 29.866 30.300 0.018 0.000 0.856 7 R HN 0.219 nan 8.270 nan 0.000 0.437 8 I N -0.347 120.238 120.570 0.025 0.000 2.315 8 I HA -0.210 3.960 4.170 0.000 0.000 0.248 8 I C 2.156 178.300 176.117 0.044 0.000 1.117 8 I CA 1.141 62.461 61.300 0.032 0.000 1.404 8 I CB -0.341 37.673 38.000 0.024 0.000 1.071 8 I HN 0.210 nan 8.210 nan 0.000 0.419 9 A N 1.139 123.978 122.820 0.032 0.000 1.902 9 A HA -0.175 4.145 4.320 0.000 0.000 0.217 9 A C 2.263 179.873 177.584 0.042 0.000 1.181 9 A CA 1.452 53.508 52.037 0.031 0.000 0.623 9 A CB -0.761 18.247 19.000 0.014 0.000 0.818 9 A HN 0.341 nan 8.150 nan 0.000 0.443 10 I N -0.456 120.136 120.570 0.037 0.000 2.163 10 I HA -0.343 3.827 4.170 0.000 0.000 0.243 10 I C 2.829 178.980 176.117 0.056 0.000 1.085 10 I CA 1.705 63.029 61.300 0.040 0.000 1.347 10 I CB -0.390 37.628 38.000 0.030 0.000 1.044 10 I HN 0.431 nan 8.210 nan 0.000 0.408 11 Q N 0.169 120.005 119.800 0.059 0.000 2.084 11 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 11 Q C 2.396 178.463 176.000 0.112 0.000 0.978 11 Q CA 1.475 57.320 55.803 0.071 0.000 0.844 11 Q CB -0.151 28.622 28.738 0.058 0.000 0.898 11 Q HN 0.461 nan 8.270 nan 0.000 0.426 12 R N 0.793 121.380 120.500 0.146 0.000 2.081 12 R HA -0.065 4.275 4.340 0.000 0.000 0.235 12 R C 1.718 178.163 176.300 0.241 0.000 1.131 12 R CA 0.904 57.165 56.100 0.269 0.000 0.960 12 R CB -0.322 30.122 30.300 0.240 0.000 0.856 12 R HN 0.213 nan 8.270 nan 0.000 0.436 16 E N 1.274 121.632 120.200 0.262 0.000 2.110 16 E HA -0.187 4.163 4.350 0.000 0.000 0.193 16 E C 1.525 178.207 176.600 0.135 0.000 0.988 16 E CA 1.586 58.131 56.400 0.242 0.000 0.804 16 E CB -0.156 29.660 29.700 0.194 0.000 0.745 16 E HN 0.806 nan 8.360 nan 0.000 0.458 17 E N 0.661 120.921 120.200 0.100 0.000 2.106 17 E HA -0.102 4.249 4.350 0.000 0.000 0.192 17 E C 2.101 178.733 176.600 0.054 0.000 0.984 17 E CA 0.822 57.261 56.400 0.064 0.000 0.806 17 E CB -0.090 29.640 29.700 0.051 0.000 0.750 17 E HN 0.171 nan 8.360 nan 0.000 0.458 18 A N 1.646 124.501 122.820 0.058 0.000 1.877 18 A HA -0.173 4.147 4.320 0.000 0.000 0.216 18 A C 2.249 179.861 177.584 0.046 0.000 1.186 18 A CA 1.109 53.172 52.037 0.044 0.000 0.620 18 A CB -0.743 18.281 19.000 0.039 0.000 0.822 18 A HN 0.121 nan 8.150 nan 0.000 0.443 19 L N -0.679 120.582 121.223 0.064 0.000 2.042 19 L HA -0.162 4.178 4.340 0.000 0.000 0.210 19 L C 2.873 179.779 176.870 0.060 0.000 1.076 19 L CA 1.161 56.045 54.840 0.073 0.000 0.749 19 L CB -0.942 41.187 42.059 0.116 0.000 0.893 19 L HN 0.512 nan 8.230 nan 0.000 0.432 20 G N 0.054 108.889 108.800 0.059 0.000 2.469 20 G HA2 -0.360 3.600 3.960 0.000 0.000 0.219 20 G HA3 -0.360 3.600 3.960 0.000 0.000 0.219 20 G C 1.660 176.563 174.900 0.006 0.000 1.150 20 G CA 1.201 46.322 45.100 0.034 0.000 0.763 20 G HN 0.210 nan 8.290 nan 0.000 0.561 21 K N 0.246 120.648 120.400 0.004 0.000 2.103 21 K HA 0.186 4.507 4.320 0.000 0.000 0.204 21 K C 2.439 179.008 176.600 -0.052 0.000 1.052 21 K CA 0.634 56.909 56.287 -0.021 0.000 0.945 21 K CB -0.441 32.055 32.500 -0.008 0.000 0.722 21 K HN 0.358 nan 8.250 nan 0.000 0.443 22 L N 0.351 121.560 121.223 -0.023 0.000 2.056 22 L HA -0.134 4.206 4.340 0.000 0.000 0.207 22 L C 2.215 179.020 176.870 -0.108 0.000 1.078 22 L CA 1.382 56.197 54.840 -0.041 0.000 0.749 22 L CB -0.315 41.785 42.059 0.067 0.000 0.901 22 L HN 0.124 nan 8.230 nan 0.000 0.433 23 K N 0.098 120.471 120.400 -0.044 0.000 2.097 23 K HA -0.128 4.192 4.320 0.000 0.000 0.206 23 K C 2.258 178.797 176.600 -0.102 0.000 1.049 23 K CA 1.244 57.502 56.287 -0.049 0.000 0.933 23 K CB -0.265 32.237 32.500 0.003 0.000 0.717 23 K HN 0.275 nan 8.250 nan 0.000 0.442 24 A N 1.755 124.516 122.820 -0.098 0.000 1.883 24 A HA -0.189 4.131 4.320 0.000 0.000 0.217 24 A C 2.119 179.589 177.584 -0.190 0.000 1.186 24 A CA 1.383 53.352 52.037 -0.113 0.000 0.624 24 A CB -0.675 18.278 19.000 -0.079 0.000 0.822 24 A HN 0.178 nan 8.150 nan 0.000 0.444 25 I N -0.897 119.505 120.570 -0.279 0.000 2.118 25 I HA -0.342 3.828 4.170 0.000 0.000 0.241 25 I C 2.741 178.508 176.117 -0.584 0.000 1.070 25 I CA 2.083 63.108 61.300 -0.458 0.000 1.327 25 I CB -0.427 37.159 38.000 -0.690 0.000 1.034 25 I HN 0.435 nan 8.210 nan 0.000 0.405 26 R N 0.756 120.880 120.500 -0.626 0.000 2.117 26 R HA -0.233 4.107 4.340 0.000 0.000 0.243 26 R C 2.236 178.391 176.300 -0.241 0.000 1.143 26 R CA 1.548 57.355 56.100 -0.489 0.000 0.968 26 R CB -0.117 30.056 30.300 -0.212 0.000 0.863 26 R HN 0.404 nan 8.270 nan 0.000 0.444 27 Q N 0.240 119.934 119.800 -0.176 0.000 2.364 27 Q HA -0.090 4.250 4.340 0.000 0.000 0.207 27 Q C 1.980 177.925 176.000 -0.092 0.000 0.970 27 Q CA 0.853 56.596 55.803 -0.099 0.000 0.888 27 Q CB 0.102 28.796 28.738 -0.074 0.000 0.951 27 Q HN 0.486 nan 8.270 nan 0.000 0.469 28 L N -0.385 120.760 121.223 -0.130 0.000 2.418 28 L HA 0.020 4.360 4.340 0.000 0.000 0.218 28 L C 0.763 177.593 176.870 -0.066 0.000 1.125 28 L CA -0.328 54.454 54.840 -0.096 0.000 0.835 28 L CB -0.005 41.987 42.059 -0.112 0.000 0.953 28 L HN 0.056 nan 8.230 nan 0.000 0.454 29 C N 1.645 120.902 119.300 -0.072 0.000 2.523 29 C HA 0.182 4.643 4.460 0.000 0.000 0.406 29 C C 1.848 176.843 174.990 0.008 0.000 1.449 29 C CA 0.700 59.714 59.018 -0.007 0.000 1.588 29 C CB -0.924 26.837 27.740 0.034 0.000 2.514 29 C HN 0.839 nan 8.230 nan 0.000 0.606 30 G N 2.734 111.546 108.800 0.019 0.000 2.175 30 G HA2 -0.244 3.716 3.960 0.000 0.000 0.265 30 G HA3 -0.244 3.716 3.960 0.000 0.000 0.265 30 G C 1.075 175.979 174.900 0.006 0.000 0.979 30 G CA 0.640 45.750 45.100 0.017 0.000 0.663 30 G HN 1.333 nan 8.290 nan 0.000 0.533 31 A N 0.576 123.394 122.820 -0.003 0.000 1.986 31 A HA -0.037 4.283 4.320 0.000 0.000 0.220 31 A C 2.160 179.742 177.584 -0.003 0.000 1.171 31 A CA 2.297 54.330 52.037 -0.008 0.000 0.640 31 A CB -0.226 18.765 19.000 -0.016 0.000 0.811 31 A HN 1.019 nan 8.150 nan 0.000 0.451 32 E N 0.154 120.354 120.200 0.001 0.000 2.479 32 E HA 0.009 4.359 4.350 0.000 0.000 0.193 32 E C -0.603 176.000 176.600 0.005 0.000 1.049 32 E CA 0.041 56.442 56.400 0.002 0.000 0.870 32 E CB -0.301 29.401 29.700 0.004 0.000 0.944 32 E HN 0.470 nan 8.360 nan 0.000 0.492 42 E N 1.379 121.616 120.200 0.062 0.000 2.049 42 E HA -0.177 4.173 4.350 0.000 0.000 0.198 42 E C 1.749 178.470 176.600 0.203 0.000 1.007 42 E CA 1.952 58.416 56.400 0.107 0.000 0.809 42 E CB 0.170 29.950 29.700 0.132 0.000 0.749 42 E HN 0.134 nan 8.360 nan 0.000 0.450 43 V N 1.186 121.210 119.914 0.182 0.000 2.295 43 V HA -0.266 3.854 4.120 0.000 0.000 0.246 43 V C 2.445 178.650 176.094 0.185 0.000 1.049 43 V CA 2.298 64.720 62.300 0.204 0.000 1.024 43 V CB -0.658 31.231 31.823 0.111 0.000 0.648 43 V HN 0.395 nan 8.190 nan 0.000 0.447 44 E N -0.090 120.175 120.200 0.107 0.000 2.118 44 E HA -0.233 4.117 4.350 0.000 0.000 0.195 44 E C 2.178 178.811 176.600 0.054 0.000 0.992 44 E CA 1.540 57.984 56.400 0.073 0.000 0.804 44 E CB -0.166 29.559 29.700 0.042 0.000 0.741 44 E HN 0.623 nan 8.360 nan 0.000 0.458 45 I N -0.286 120.294 120.570 0.017 0.000 2.163 45 I HA -0.283 3.887 4.170 0.000 0.000 0.243 45 I C 1.974 178.025 176.117 -0.109 0.000 1.085 45 I CA 1.423 62.668 61.300 -0.092 0.000 1.347 45 I CB -0.346 37.542 38.000 -0.187 0.000 1.044 45 I HN 0.298 nan 8.210 nan 0.000 0.408 46 W N 0.761 122.061 121.300 -0.000 0.000 2.355 46 W HA -0.212 4.448 4.660 0.000 0.000 0.309 46 W C 2.834 179.356 176.519 0.005 0.000 1.206 46 W CA 1.600 58.945 57.345 0.001 0.000 1.284 46 W CB -1.009 28.452 29.460 0.003 0.000 1.145 46 W HN -0.004 nan 8.180 nan 0.000 0.502 47 T N 0.654 115.350 114.554 0.237 0.000 2.624 47 T HA -0.273 4.077 4.350 0.000 0.000 0.268 47 T C 1.421 176.181 174.700 0.100 0.000 1.041 47 T CA 1.898 64.084 62.100 0.145 0.000 1.159 47 T CB -0.621 68.308 68.868 0.103 0.000 0.863 47 T HN 0.083 nan 8.240 nan 0.000 0.434 48 N N 0.463 119.202 118.700 0.064 0.000 2.120 48 N HA -0.032 4.708 4.740 0.000 0.000 0.188 48 N C 2.006 177.528 175.510 0.019 0.000 1.024 48 N CA 0.945 54.013 53.050 0.030 0.000 0.852 48 N CB -0.339 38.149 38.487 0.001 0.000 1.003 48 N HN 0.185 nan 8.380 nan 0.000 0.424 49 R N 0.880 121.382 120.500 0.002 0.000 2.092 49 R HA 0.166 4.506 4.340 0.000 0.000 0.231 49 R C 2.071 178.398 176.300 0.046 0.000 1.119 49 R CA 0.760 56.851 56.100 -0.014 0.000 0.970 49 R CB -0.477 29.765 30.300 -0.098 0.000 0.864 49 R HN 0.238 nan 8.270 nan 0.000 0.440 50 I N 0.290 120.926 120.570 0.110 0.000 2.252 50 I HA -0.240 3.930 4.170 0.000 0.000 0.245 50 I C 2.129 178.297 176.117 0.084 0.000 1.102 50 I CA 1.243 62.614 61.300 0.118 0.000 1.385 50 I CB -0.275 37.819 38.000 0.157 0.000 1.064 50 I HN 0.097 nan 8.210 nan 0.000 0.414 51 K N 1.515 121.964 120.400 0.083 0.000 2.063 51 K HA -0.257 4.063 4.320 0.000 0.000 0.208 51 K C 1.974 178.614 176.600 0.067 0.000 1.048 51 K CA 1.790 58.124 56.287 0.078 0.000 0.928 51 K CB -0.293 32.249 32.500 0.071 0.000 0.713 51 K HN 0.347 nan 8.250 nan 0.000 0.442 52 E N -0.351 119.879 120.200 0.050 0.000 2.077 52 E HA -0.202 4.148 4.350 0.000 0.000 0.193 52 E C 1.927 178.565 176.600 0.065 0.000 0.989 52 E CA 1.261 57.688 56.400 0.045 0.000 0.800 52 E CB -0.177 29.528 29.700 0.009 0.000 0.746 52 E HN 0.289 nan 8.360 nan 0.000 0.452 53 L N 1.480 122.727 121.223 0.041 0.000 2.027 53 L HA -0.143 4.197 4.340 0.000 0.000 0.206 53 L C 2.239 179.128 176.870 0.031 0.000 1.074 53 L CA 2.074 56.943 54.840 0.049 0.000 0.745 53 L CB -0.471 41.595 42.059 0.011 0.000 0.898 53 L HN 0.168 nan 8.230 nan 0.000 0.433 54 E N -0.781 119.409 120.200 -0.017 0.000 2.077 54 E HA -0.256 4.094 4.350 0.000 0.000 0.193 54 E C 1.724 178.254 176.600 -0.116 0.000 0.989 54 E CA 1.467 57.790 56.400 -0.129 0.000 0.800 54 E CB 0.002 29.745 29.700 0.071 0.000 0.746 54 E HN 0.539 nan 8.360 nan 0.000 0.452 55 D N -0.369 120.060 120.400 0.047 0.000 2.117 55 D HA -0.179 4.461 4.640 0.000 0.000 0.197 55 D C 1.322 177.662 176.300 0.067 0.000 0.987 55 D CA 0.904 54.957 54.000 0.088 0.000 0.829 55 D CB -0.491 40.370 40.800 0.101 0.000 0.961 55 D HN 0.353 nan 8.370 nan 0.000 0.460 56 W N 1.466 122.710 121.300 -0.094 0.000 2.354 56 W HA -0.143 4.517 4.660 0.000 0.000 0.315 56 W C 2.107 178.529 176.519 -0.163 0.000 1.206 56 W CA 1.261 58.545 57.345 -0.101 0.000 1.290 56 W CB -0.601 28.799 29.460 -0.100 0.000 1.152 56 W HN -0.077 nan 8.180 nan 0.000 0.489 57 L N -0.841 120.213 121.223 -0.281 0.000 1.997 57 L HA -0.271 4.069 4.340 0.000 0.000 0.216 57 L C 2.185 178.710 176.870 -0.574 0.000 1.074 57 L CA 2.279 56.691 54.840 -0.713 0.000 0.763 57 L CB -1.097 40.282 42.059 -1.132 0.000 0.890 57 L HN 0.136 nan 8.230 nan 0.000 0.434 58 W N -2.060 119.169 121.300 -0.119 0.000 3.077 58 W HA 0.178 4.838 4.660 0.000 0.000 0.266 58 W C 2.059 178.508 176.519 -0.117 0.000 1.300 58 W CA 0.114 57.398 57.345 -0.101 0.000 1.586 58 W CB -0.052 29.383 29.460 -0.042 0.000 1.103 58 W HN 0.065 nan 8.180 nan 0.000 0.652 59 G N -0.211 108.600 108.800 0.018 0.000 2.768 59 G HA2 0.008 3.968 3.960 0.000 0.000 0.201 59 G HA3 0.008 3.968 3.960 0.000 0.000 0.201 59 G C 1.197 176.024 174.900 -0.121 0.000 1.089 59 G CA 0.376 45.464 45.100 -0.020 0.000 0.787 59 G HN 0.000 nan 8.290 nan 0.000 0.547 60 E N 0.457 120.472 120.200 -0.308 0.000 2.332 60 E HA 0.174 4.524 4.350 0.000 0.000 0.202 60 E C 1.728 177.996 176.600 -0.553 0.000 0.877 60 E CA 0.238 56.427 56.400 -0.352 0.000 0.979 60 E CB 0.485 30.030 29.700 -0.259 0.000 0.969 60 E HN 0.352 nan 8.360 nan 0.000 0.495 61 S N 0.860 115.914 115.700 -1.076 0.000 2.598 61 S HA 0.067 4.537 4.470 0.000 0.000 0.256 61 S C -1.738 172.572 174.600 -0.484 0.000 1.350 61 S CA -0.779 56.686 58.200 -1.225 0.000 0.984 61 S CB 0.563 62.683 63.200 -1.801 0.000 0.930 61 S HN -0.172 nan 8.310 nan 0.000 0.577 62 P HA 0.015 nan 4.420 nan 0.000 0.225 62 P C 1.039 178.278 177.300 -0.102 0.000 1.148 62 P CA 0.859 63.884 63.100 -0.125 0.000 0.779 62 P CB -0.334 31.343 31.700 -0.039 0.000 0.780 63 I N -5.869 114.619 120.570 -0.137 0.000 3.928 63 I HA 0.417 4.587 4.170 0.000 0.000 0.335 63 I C 0.856 176.983 176.117 0.017 0.000 1.325 63 I CA -0.642 60.637 61.300 -0.034 0.000 1.107 63 I CB -0.353 37.658 38.000 0.019 0.000 1.014 63 I HN -0.262 nan 8.210 nan 0.000 0.400 64 A N 0.000 122.782 122.820 -0.063 0.000 0.000 64 A HA 0.000 4.320 4.320 0.000 0.000 0.000 64 A CA 0.000 52.038 52.037 0.002 0.000 0.000 64 A CB 0.000 18.940 19.000 -0.100 0.000 0.000 64 A HN 0.000 nan 8.150 nan 0.000 0.000