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 2hwn_1_B DATA FIRST_RESID 0 DATA SEQUENCE MSHIQIPPGL TELLQGYTVE VLRQQPPDLV DFAVEYFTRL REARR 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.408 176.300 0.180 0.000 1.140 0 M CA 0.000 55.383 55.300 0.139 0.000 0.988 0 M CB 0.000 32.639 32.600 0.065 0.000 1.302 1 S N 0.425 116.222 115.700 0.162 0.000 3.672 1 S HA -0.023 4.449 4.470 0.003 0.000 0.294 1 S C -0.055 174.613 174.600 0.113 0.000 1.200 1 S CA 1.193 59.456 58.200 0.104 0.000 0.837 1 S CB -2.644 60.584 63.200 0.046 0.000 0.972 1 S HN 2.509 nan 8.310 nan 0.000 0.583 2 H N 0.408 119.477 119.070 -0.002 0.000 2.707 2 H HA 0.598 5.153 4.556 -0.001 0.000 0.359 2 H C 0.715 176.042 175.328 -0.002 0.000 1.113 2 H CA 0.160 56.207 56.048 -0.002 0.000 1.422 2 H CB 0.402 30.163 29.762 -0.002 0.000 1.443 2 H HN 0.480 nan 8.280 nan 0.000 0.591 3 I N 2.031 122.655 120.570 0.090 0.000 2.377 3 I HA 0.148 4.320 4.170 0.003 0.000 0.293 3 I C 0.229 176.379 176.117 0.054 0.000 0.987 3 I CA -0.572 60.759 61.300 0.051 0.000 1.185 3 I CB 1.424 39.434 38.000 0.017 0.000 1.341 3 I HN 0.591 nan 8.210 nan 0.000 0.455 4 Q N 5.953 125.777 119.800 0.040 0.000 2.296 4 Q HA 0.404 4.745 4.340 0.003 0.000 0.257 4 Q C -1.194 174.818 176.000 0.019 0.000 0.942 4 Q CA -0.569 55.252 55.803 0.030 0.000 0.939 4 Q CB 1.155 29.906 28.738 0.021 0.000 1.198 4 Q HN 0.395 nan 8.270 nan 0.000 0.429 5 I N 7.249 127.830 120.570 0.019 0.000 2.307 5 I HA 0.327 4.498 4.170 0.003 0.000 0.289 5 I C -1.897 174.227 176.117 0.013 0.000 1.021 5 I CA -2.382 58.927 61.300 0.014 0.000 1.224 5 I CB 0.312 38.322 38.000 0.015 0.000 1.376 5 I HN 0.628 nan 8.210 nan 0.000 0.470 6 P HA 0.382 nan 4.420 nan 0.000 0.277 6 P C -2.611 174.696 177.300 0.012 0.000 1.240 6 P CA -1.213 61.892 63.100 0.008 0.000 0.798 6 P CB -0.173 31.528 31.700 0.001 0.000 0.979 7 P HA 0.114 nan 4.420 nan 0.000 0.271 7 P C 0.781 178.093 177.300 0.021 0.000 1.218 7 P CA 0.476 63.586 63.100 0.017 0.000 0.780 7 P CB 0.345 32.054 31.700 0.015 0.000 0.901 8 G N 0.972 109.789 108.800 0.029 0.000 2.179 8 G HA2 -0.318 3.643 3.960 0.003 0.000 0.260 8 G HA3 -0.318 3.643 3.960 0.003 0.000 0.260 8 G C 0.582 175.510 174.900 0.048 0.000 0.977 8 G CA 0.326 45.450 45.100 0.039 0.000 0.641 8 G HN 0.573 nan 8.290 nan 0.000 0.533 9 L N 1.195 122.440 121.223 0.036 0.000 1.994 9 L HA 0.114 4.456 4.340 0.003 0.000 0.208 9 L C 2.753 179.657 176.870 0.057 0.000 1.071 9 L CA 3.495 58.357 54.840 0.037 0.000 0.745 9 L CB -1.200 40.872 42.059 0.020 0.000 0.892 9 L HN 0.251 nan 8.230 nan 0.000 0.431 10 T N -0.406 114.178 114.554 0.051 0.000 2.684 10 T HA -0.195 4.157 4.350 0.003 0.000 0.267 10 T C 1.699 176.445 174.700 0.077 0.000 1.036 10 T CA 1.819 63.954 62.100 0.058 0.000 1.148 10 T CB -0.225 68.669 68.868 0.044 0.000 0.863 10 T HN 0.365 nan 8.240 nan 0.000 0.436 11 E N 0.705 120.950 120.200 0.076 0.000 2.110 11 E HA -0.029 4.323 4.350 0.003 0.000 0.193 11 E C 1.977 178.656 176.600 0.132 0.000 0.988 11 E CA 0.443 56.896 56.400 0.089 0.000 0.804 11 E CB -0.422 29.322 29.700 0.074 0.000 0.745 11 E HN 0.230 nan 8.360 nan 0.000 0.458 12 L N 0.244 121.558 121.223 0.151 0.000 2.017 12 L HA -0.126 4.216 4.340 0.003 0.000 0.208 12 L C 1.900 178.949 176.870 0.299 0.000 1.073 12 L CA 1.562 56.546 54.840 0.241 0.000 0.745 12 L CB -0.347 41.842 42.059 0.216 0.000 0.894 12 L HN 0.155 nan 8.230 nan 0.000 0.432 13 L N -1.157 120.196 121.223 0.217 0.000 2.046 13 L HA -0.253 4.089 4.340 0.003 0.000 0.208 13 L C 2.643 179.638 176.870 0.209 0.000 1.077 13 L CA 1.406 56.382 54.840 0.225 0.000 0.747 13 L CB -0.673 41.472 42.059 0.144 0.000 0.896 13 L HN 0.382 nan 8.230 nan 0.000 0.432 14 Q N -0.210 119.677 119.800 0.145 0.000 2.061 14 Q HA -0.183 4.159 4.340 0.003 0.000 0.204 14 Q C 2.326 178.381 176.000 0.092 0.000 0.984 14 Q CA 1.600 57.463 55.803 0.100 0.000 0.846 14 Q CB -0.479 28.306 28.738 0.077 0.000 0.902 14 Q HN 0.640 nan 8.270 nan 0.000 0.421 15 G N 0.146 109.029 108.800 0.139 0.000 2.446 15 G HA2 -0.319 3.642 3.960 0.003 0.000 0.217 15 G HA3 -0.319 3.642 3.960 0.003 0.000 0.217 15 G C 1.211 176.113 174.900 0.004 0.000 1.168 15 G CA 0.998 46.186 45.100 0.147 0.000 0.771 15 G HN 0.412 nan 8.290 nan 0.000 0.551 16 Y N 1.830 122.012 120.300 -0.197 0.000 2.145 16 Y HA -0.125 4.427 4.550 0.003 0.000 0.286 16 Y C 3.058 178.815 175.900 -0.240 0.000 1.145 16 Y CA 2.276 60.033 58.100 -0.571 0.000 1.148 16 Y CB -0.494 37.763 38.460 -0.340 0.000 0.981 16 Y HN 0.183 nan 8.280 nan 0.000 0.507 17 T N -0.175 114.308 114.554 -0.118 0.000 2.746 17 T HA -0.174 4.178 4.350 0.003 0.000 0.267 17 T C 2.069 176.655 174.700 -0.189 0.000 1.039 17 T CA 1.648 63.654 62.100 -0.156 0.000 1.142 17 T CB -0.748 68.130 68.868 0.017 0.000 0.866 17 T HN 0.219 nan 8.240 nan 0.000 0.444 18 V N 1.688 121.529 119.914 -0.122 0.000 2.343 18 V HA -0.146 3.976 4.120 0.003 0.000 0.247 18 V C 2.692 178.699 176.094 -0.145 0.000 1.051 18 V CA 1.576 63.817 62.300 -0.098 0.000 1.036 18 V CB -0.489 31.311 31.823 -0.039 0.000 0.654 18 V HN 0.404 nan 8.190 nan 0.000 0.451 19 E N -0.082 120.005 120.200 -0.188 0.000 2.077 19 E HA -0.148 4.204 4.350 0.003 0.000 0.193 19 E C 2.301 178.694 176.600 -0.344 0.000 0.989 19 E CA 1.136 57.429 56.400 -0.179 0.000 0.800 19 E CB -0.576 29.090 29.700 -0.058 0.000 0.746 19 E HN 0.476 nan 8.360 nan 0.000 0.452 20 V N 1.507 121.140 119.914 -0.468 0.000 2.295 20 V HA -0.230 3.891 4.120 0.003 0.000 0.246 20 V C 2.518 178.415 176.094 -0.327 0.000 1.049 20 V CA 1.417 63.407 62.300 -0.516 0.000 1.024 20 V CB -0.498 31.005 31.823 -0.534 0.000 0.648 20 V HN 0.206 nan 8.190 nan 0.000 0.447 21 L N 0.088 121.171 121.223 -0.234 0.000 2.201 21 L HA -0.150 4.192 4.340 0.003 0.000 0.212 21 L C 2.726 179.512 176.870 -0.140 0.000 1.105 21 L CA 1.860 56.607 54.840 -0.155 0.000 0.775 21 L CB -0.529 41.465 42.059 -0.108 0.000 0.913 21 L HN 0.472 nan 8.230 nan 0.000 0.440 22 R N -0.367 120.043 120.500 -0.150 0.000 2.087 22 R HA -0.043 4.299 4.340 0.003 0.000 0.216 22 R C 1.958 178.174 176.300 -0.139 0.000 1.114 22 R CA 0.533 56.562 56.100 -0.118 0.000 1.002 22 R CB -0.386 29.863 30.300 -0.086 0.000 0.903 22 R HN 0.276 nan 8.270 nan 0.000 0.445 23 Q N 0.781 120.462 119.800 -0.199 0.000 2.245 23 Q HA -0.010 4.331 4.340 0.003 0.000 0.201 23 Q C -0.227 175.631 176.000 -0.235 0.000 0.955 23 Q CA 0.480 56.153 55.803 -0.217 0.000 0.870 23 Q CB 0.234 28.797 28.738 -0.292 0.000 0.945 23 Q HN 0.365 nan 8.270 nan 0.000 0.461 24 Q N 1.000 120.638 119.800 -0.270 0.000 2.454 24 Q HA -0.135 4.207 4.340 0.003 0.000 0.341 24 Q C -2.308 173.547 176.000 -0.242 0.000 1.437 24 Q CA -0.177 55.489 55.803 -0.227 0.000 0.935 24 Q CB -1.324 27.328 28.738 -0.143 0.000 1.164 24 Q HN 0.354 nan 8.270 nan 0.000 0.373 25 P HA 0.061 nan 4.420 nan 0.000 0.271 25 P C -1.708 175.505 177.300 -0.145 0.000 1.218 25 P CA -1.052 61.871 63.100 -0.294 0.000 0.780 25 P CB 0.487 31.876 31.700 -0.519 0.000 0.901 26 P HA -0.003 nan 4.420 nan 0.000 0.224 26 P C 0.041 177.342 177.300 0.001 0.000 1.157 26 P CA 1.252 64.333 63.100 -0.031 0.000 0.799 26 P CB 0.477 32.168 31.700 -0.015 0.000 0.809 27 D N -0.119 120.301 120.400 0.033 0.000 2.462 27 D HA 0.169 4.811 4.640 0.003 0.000 0.245 27 D C 1.218 177.599 176.300 0.136 0.000 1.122 27 D CA -0.430 53.615 54.000 0.074 0.000 0.864 27 D CB 1.322 42.170 40.800 0.080 0.000 1.098 27 D HN -0.160 nan 8.370 nan 0.000 0.541 28 L N 2.613 123.921 121.223 0.140 0.000 2.141 28 L HA -0.099 4.243 4.340 0.003 0.000 0.209 28 L C 2.294 179.355 176.870 0.318 0.000 1.094 28 L CA 0.609 55.595 54.840 0.244 0.000 0.763 28 L CB -0.142 42.041 42.059 0.208 0.000 0.908 28 L HN 0.314 nan 8.230 nan 0.000 0.437 29 V N -0.153 119.883 119.914 0.203 0.000 2.307 29 V HA -0.280 3.842 4.120 0.003 0.000 0.245 29 V C 2.220 178.414 176.094 0.168 0.000 1.045 29 V CA 2.040 64.436 62.300 0.161 0.000 1.024 29 V CB -0.428 31.455 31.823 0.100 0.000 0.651 29 V HN 0.408 nan 8.190 nan 0.000 0.449 30 D N -0.357 120.141 120.400 0.163 0.000 2.104 30 D HA -0.235 4.407 4.640 0.003 0.000 0.194 30 D C 1.912 178.335 176.300 0.203 0.000 0.994 30 D CA 1.418 55.510 54.000 0.153 0.000 0.830 30 D CB -0.225 40.655 40.800 0.132 0.000 0.959 30 D HN 0.356 nan 8.370 nan 0.000 0.452 31 F N 0.915 120.940 119.950 0.124 0.000 2.134 31 F HA -0.080 4.449 4.527 0.003 0.000 0.299 31 F C 2.123 178.071 175.800 0.247 0.000 1.097 31 F CA 1.602 59.691 58.000 0.148 0.000 1.264 31 F CB -0.641 38.419 39.000 0.099 0.000 1.001 31 F HN 0.009 nan 8.300 nan 0.000 0.479 32 A N -0.067 122.901 122.820 0.248 0.000 1.883 32 A HA -0.159 4.163 4.320 0.003 0.000 0.217 32 A C 2.348 180.037 177.584 0.174 0.000 1.186 32 A CA 2.184 54.322 52.037 0.168 0.000 0.624 32 A CB -1.434 17.642 19.000 0.126 0.000 0.822 32 A HN 0.259 nan 8.150 nan 0.000 0.444 33 V N 0.216 120.208 119.914 0.130 0.000 2.287 33 V HA -0.322 3.800 4.120 0.003 0.000 0.248 33 V C 2.441 178.566 176.094 0.051 0.000 1.053 33 V CA 2.495 64.857 62.300 0.103 0.000 1.027 33 V CB -1.012 30.854 31.823 0.071 0.000 0.646 33 V HN 0.679 nan 8.190 nan 0.000 0.447 34 E N -1.031 119.166 120.200 -0.006 0.000 2.077 34 E HA -0.256 4.096 4.350 0.003 0.000 0.193 34 E C 2.108 178.625 176.600 -0.140 0.000 0.989 34 E CA 1.766 58.135 56.400 -0.052 0.000 0.800 34 E CB -0.313 29.373 29.700 -0.023 0.000 0.746 34 E HN 0.764 nan 8.360 nan 0.000 0.452 35 Y N 0.326 120.352 120.300 -0.457 0.000 2.114 35 Y HA -0.240 4.311 4.550 0.002 0.000 0.284 35 Y C 1.826 177.476 175.900 -0.417 0.000 1.143 35 Y CA 1.573 59.319 58.100 -0.591 0.000 1.135 35 Y CB -0.175 37.691 38.460 -0.990 0.000 0.980 35 Y HN -0.073 nan 8.280 nan 0.000 0.499 36 F N -0.260 119.640 119.950 -0.083 0.000 2.259 36 F HA -0.131 4.398 4.527 0.004 0.000 0.298 36 F C 2.449 178.162 175.800 -0.144 0.000 1.088 36 F CA 1.650 59.573 58.000 -0.129 0.000 1.358 36 F CB -1.102 37.876 39.000 -0.037 0.000 1.040 36 F HN -0.043 nan 8.300 nan 0.000 0.505 37 T N -0.148 114.431 114.554 0.042 0.000 2.708 37 T HA -0.163 4.189 4.350 0.003 0.000 0.266 37 T C 2.130 176.795 174.700 -0.058 0.000 1.037 37 T CA 1.272 63.371 62.100 -0.002 0.000 1.146 37 T CB -0.213 68.656 68.868 0.001 0.000 0.865 37 T HN 0.181 nan 8.240 nan 0.000 0.435 38 R N 0.414 120.843 120.500 -0.118 0.000 2.096 38 R HA 0.065 4.407 4.340 0.003 0.000 0.235 38 R C 2.498 178.697 176.300 -0.168 0.000 1.127 38 R CA 0.883 56.899 56.100 -0.139 0.000 0.968 38 R CB -0.535 29.668 30.300 -0.161 0.000 0.861 38 R HN 0.349 nan 8.270 nan 0.000 0.440 39 L N 0.247 121.317 121.223 -0.256 0.000 2.012 39 L HA -0.228 4.113 4.340 0.003 0.000 0.210 39 L C 2.804 179.619 176.870 -0.092 0.000 1.073 39 L CA 1.505 56.213 54.840 -0.220 0.000 0.748 39 L CB -0.344 41.552 42.059 -0.271 0.000 0.891 39 L HN 0.212 nan 8.230 nan 0.000 0.431 40 R N 0.161 120.631 120.500 -0.051 0.000 2.075 40 R HA -0.178 4.163 4.340 0.003 0.000 0.232 40 R C 2.083 178.365 176.300 -0.029 0.000 1.126 40 R CA 1.499 57.586 56.100 -0.023 0.000 0.963 40 R CB -0.046 30.250 30.300 -0.006 0.000 0.858 40 R HN 0.396 nan 8.270 nan 0.000 0.435 41 E N -0.289 119.888 120.200 -0.038 0.000 2.110 41 E HA -0.169 4.183 4.350 0.003 0.000 0.193 41 E C 1.709 178.289 176.600 -0.033 0.000 0.988 41 E CA 1.164 57.545 56.400 -0.032 0.000 0.804 41 E CB -0.035 29.645 29.700 -0.034 0.000 0.745 41 E HN 0.466 nan 8.360 nan 0.000 0.458 42 A N 1.736 124.529 122.820 -0.046 0.000 2.169 42 A HA -0.096 4.226 4.320 0.003 0.000 0.212 42 A C 2.013 179.579 177.584 -0.031 0.000 1.153 42 A CA 0.535 52.547 52.037 -0.041 0.000 0.756 42 A CB -0.371 18.595 19.000 -0.056 0.000 0.813 42 A HN 0.169 nan 8.150 nan 0.000 0.471 43 R N -0.549 119.934 120.500 -0.028 0.000 2.189 43 R HA 0.026 4.368 4.340 0.003 0.000 0.218 43 R C 1.366 177.658 176.300 -0.013 0.000 1.074 43 R CA 0.888 56.977 56.100 -0.018 0.000 0.991 43 R CB -0.712 29.579 30.300 -0.014 0.000 0.883 43 R HN 0.395 nan 8.270 nan 0.000 0.457 44 R N 0.000 120.492 120.500 -0.014 0.000 2.786 44 R HA 0.000 4.342 4.340 0.003 0.000 0.208 44 R CA 0.000 56.094 56.100 -0.011 0.000 0.921 44 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 44 R HN 0.000 nan 8.270 nan 0.000 0.535