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 3i1m_1_R DATA FIRST_RESID 19 DATA SEQUENCE EIDYKDIATL KNYITESGKI VPSRITGTRA KYQRQLARAI KRARYLSLLP DATA SEQUENCE YTDRH 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.462 176.600 -0.230 0.000 1.382 19 E CA 0.000 56.259 56.400 -0.235 0.000 0.976 19 E CB 0.000 29.549 29.700 -0.251 0.000 0.812 20 I N -0.571 119.893 120.570 -0.177 0.000 4.139 20 I HA 0.455 4.625 4.170 -0.000 0.000 0.320 20 I C 0.156 176.211 176.117 -0.103 0.000 1.290 20 I CA -0.086 61.123 61.300 -0.153 0.000 1.253 20 I CB 0.795 38.712 38.000 -0.139 0.000 1.122 20 I HN -0.127 nan 8.210 nan 0.000 0.421 21 D N -0.012 120.322 120.400 -0.110 0.000 2.934 21 D HA 0.230 4.870 4.640 -0.000 0.000 0.230 21 D C -0.293 175.921 176.300 -0.143 0.000 1.204 21 D CA -0.711 53.200 54.000 -0.149 0.000 0.873 21 D CB 1.491 42.156 40.800 -0.224 0.000 1.645 21 D HN 0.191 nan 8.370 nan 0.000 0.502 22 Y N 1.192 121.469 120.300 -0.039 0.000 2.506 22 Y HA 0.278 4.828 4.550 -0.000 0.000 0.335 22 Y C 0.758 176.643 175.900 -0.025 0.000 1.218 22 Y CA 0.312 58.394 58.100 -0.031 0.000 1.260 22 Y CB -0.051 38.401 38.460 -0.013 0.000 1.085 22 Y HN 0.144 nan 8.280 nan 0.000 0.495 23 K N -0.456 119.765 120.400 -0.298 0.000 2.450 23 K HA 0.108 4.427 4.320 -0.000 0.000 0.206 23 K C -0.370 176.164 176.600 -0.110 0.000 1.148 23 K CA 0.164 56.317 56.287 -0.224 0.000 1.014 23 K CB 0.436 32.717 32.500 -0.365 0.000 0.966 23 K HN 0.198 nan 8.250 nan 0.000 0.566 24 D N 2.536 122.880 120.400 -0.094 0.000 2.977 24 D HA 0.003 4.643 4.640 -0.000 0.000 0.241 24 D C 1.286 177.578 176.300 -0.014 0.000 1.206 24 D CA 0.088 54.059 54.000 -0.048 0.000 0.902 24 D CB -0.310 40.464 40.800 -0.044 0.000 1.131 24 D HN 0.317 nan 8.370 nan 0.000 0.447 25 I N -2.662 117.902 120.570 -0.010 0.000 2.502 25 I HA -0.261 3.909 4.170 -0.000 0.000 0.258 25 I C 1.857 177.987 176.117 0.020 0.000 1.172 25 I CA 0.977 62.283 61.300 0.009 0.000 1.430 25 I CB -0.219 37.784 38.000 0.006 0.000 1.086 25 I HN 0.073 nan 8.210 nan 0.000 0.440 26 A N 0.449 123.279 122.820 0.016 0.000 2.238 26 A HA 0.100 4.420 4.320 -0.000 0.000 0.208 26 A C 2.048 179.660 177.584 0.045 0.000 1.177 26 A CA 1.180 53.231 52.037 0.024 0.000 0.804 26 A CB -0.533 18.474 19.000 0.012 0.000 0.823 26 A HN 0.509 nan 8.150 nan 0.000 0.482 27 T N -0.739 113.851 114.554 0.060 0.000 3.071 27 T HA 0.088 4.438 4.350 -0.000 0.000 0.239 27 T C 1.521 176.343 174.700 0.203 0.000 0.997 27 T CA 0.391 62.562 62.100 0.118 0.000 1.134 27 T CB -0.202 68.719 68.868 0.087 0.000 0.928 27 T HN 0.182 nan 8.240 nan 0.000 0.453 28 L N 2.644 123.936 121.223 0.115 0.000 2.081 28 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 28 L C 2.365 179.365 176.870 0.216 0.000 1.080 28 L CA 1.726 56.640 54.840 0.124 0.000 0.754 28 L CB -0.749 41.332 42.059 0.037 0.000 0.893 28 L HN 0.417 nan 8.230 nan 0.000 0.433 29 K N -0.792 119.687 120.400 0.132 0.000 2.360 29 K HA -0.171 4.149 4.320 -0.000 0.000 0.201 29 K C 1.344 177.999 176.600 0.092 0.000 1.046 29 K CA 1.821 58.163 56.287 0.091 0.000 0.940 29 K CB -0.721 31.807 32.500 0.046 0.000 0.748 29 K HN 0.440 nan 8.250 nan 0.000 0.465 30 N N -0.513 118.269 118.700 0.137 0.000 2.521 30 N HA -0.047 4.693 4.740 -0.000 0.000 0.188 30 N C -0.231 175.095 175.510 -0.306 0.000 1.146 30 N CA 0.296 53.303 53.050 -0.072 0.000 0.893 30 N CB 0.119 38.526 38.487 -0.134 0.000 0.975 30 N HN 0.277 nan 8.380 nan 0.000 0.451 31 Y N 0.136 120.443 120.300 0.013 0.000 2.717 31 Y HA 0.343 4.893 4.550 -0.000 0.000 0.250 31 Y C -0.053 175.855 175.900 0.014 0.000 1.149 31 Y CA -0.734 57.377 58.100 0.017 0.000 1.211 31 Y CB 0.389 38.864 38.460 0.025 0.000 1.289 31 Y HN -0.025 nan 8.280 nan 0.000 0.552 32 I N -2.934 117.702 120.570 0.109 0.000 2.582 32 I HA 0.603 4.773 4.170 -0.000 0.000 0.292 32 I C 0.182 176.317 176.117 0.030 0.000 1.066 32 I CA -0.904 60.437 61.300 0.067 0.000 1.053 32 I CB 2.068 40.103 38.000 0.058 0.000 1.241 32 I HN -0.139 nan 8.210 nan 0.000 0.421 33 T N 2.464 117.032 114.554 0.023 0.000 2.640 33 T HA 0.069 4.419 4.350 -0.000 0.000 0.316 33 T C 1.171 175.876 174.700 0.008 0.000 1.036 33 T CA 0.530 62.636 62.100 0.010 0.000 1.009 33 T CB 0.480 69.354 68.868 0.010 0.000 1.017 33 T HN 0.837 nan 8.240 nan 0.000 0.530 34 E N 0.380 120.582 120.200 0.003 0.000 2.077 34 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 34 E C 2.142 178.744 176.600 0.003 0.000 0.989 34 E CA 1.434 57.835 56.400 0.001 0.000 0.800 34 E CB -0.248 29.451 29.700 -0.001 0.000 0.746 34 E HN 0.685 nan 8.360 nan 0.000 0.452 35 S N 0.001 115.704 115.700 0.004 0.000 2.660 35 S HA 0.135 4.605 4.470 -0.000 0.000 0.228 35 S C 1.607 176.213 174.600 0.010 0.000 0.966 35 S CA 0.355 58.558 58.200 0.004 0.000 0.940 35 S CB 0.034 63.236 63.200 0.003 0.000 0.773 35 S HN 0.498 nan 8.310 nan 0.000 0.535 36 G N 1.097 109.904 108.800 0.011 0.000 2.184 36 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.264 36 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.264 36 G C 0.020 174.936 174.900 0.025 0.000 0.975 36 G CA 0.282 45.390 45.100 0.013 0.000 0.642 36 G HN 0.552 nan 8.290 nan 0.000 0.536 37 K N 0.337 120.754 120.400 0.028 0.000 2.350 37 K HA 0.454 4.774 4.320 -0.000 0.000 0.279 37 K C 1.087 177.714 176.600 0.044 0.000 1.027 37 K CA -0.488 55.821 56.287 0.036 0.000 0.969 37 K CB 0.843 33.360 32.500 0.029 0.000 0.954 37 K HN 0.298 nan 8.250 nan 0.000 0.474 38 I N 3.038 123.640 120.570 0.053 0.000 2.710 38 I HA -0.067 4.103 4.170 -0.000 0.000 0.286 38 I C 0.003 176.161 176.117 0.068 0.000 1.181 38 I CA -0.154 61.188 61.300 0.070 0.000 1.430 38 I CB 0.619 38.660 38.000 0.069 0.000 1.367 38 I HN 0.216 nan 8.210 nan 0.000 0.577 39 V N 8.474 128.441 119.914 0.088 0.000 2.383 39 V HA 0.231 4.351 4.120 -0.000 0.000 0.275 39 V C -1.804 174.340 176.094 0.083 0.000 1.036 39 V CA -1.692 60.650 62.300 0.070 0.000 0.889 39 V CB 0.814 32.667 31.823 0.049 0.000 0.985 39 V HN 0.631 nan 8.190 nan 0.000 0.459 40 P HA 0.079 nan 4.420 nan 0.000 0.269 40 P C 0.722 178.059 177.300 0.063 0.000 1.211 40 P CA 0.058 63.193 63.100 0.057 0.000 0.781 40 P CB 0.696 32.419 31.700 0.039 0.000 0.877 41 S N 1.807 117.546 115.700 0.064 0.000 2.402 41 S HA -0.156 4.314 4.470 -0.000 0.000 0.229 41 S C 1.705 176.329 174.600 0.039 0.000 1.021 41 S CA 1.007 59.245 58.200 0.064 0.000 0.974 41 S CB -0.697 62.539 63.200 0.060 0.000 0.800 41 S HN 0.616 nan 8.310 nan 0.000 0.484 42 R N 0.929 121.447 120.500 0.030 0.000 2.332 42 R HA -0.067 4.273 4.340 -0.000 0.000 0.239 42 R C 1.086 177.395 176.300 0.014 0.000 1.160 42 R CA 1.215 57.326 56.100 0.019 0.000 1.020 42 R CB -0.469 29.841 30.300 0.017 0.000 0.859 42 R HN 0.353 nan 8.270 nan 0.000 0.478 43 I N 0.301 120.881 120.570 0.016 0.000 4.398 43 I HA -0.045 4.125 4.170 -0.000 0.000 0.310 43 I C 1.907 178.021 176.117 -0.004 0.000 1.232 43 I CA 1.136 62.439 61.300 0.004 0.000 1.312 43 I CB -0.356 37.646 38.000 0.003 0.000 1.347 43 I HN 0.265 nan 8.210 nan 0.000 0.454 44 T N -1.229 113.331 114.554 0.010 0.000 3.088 44 T HA 0.143 4.492 4.350 -0.000 0.000 0.259 44 T C 1.697 176.408 174.700 0.019 0.000 1.122 44 T CA 0.796 62.893 62.100 -0.005 0.000 1.095 44 T CB -0.127 68.765 68.868 0.039 0.000 0.930 44 T HN 0.457 nan 8.240 nan 0.000 0.508 45 G N 1.196 110.012 108.800 0.026 0.000 2.186 45 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.266 45 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.266 45 G C 0.314 175.237 174.900 0.038 0.000 0.982 45 G CA 0.765 45.878 45.100 0.022 0.000 0.670 45 G HN 0.911 nan 8.290 nan 0.000 0.533 46 T N 0.761 115.363 114.554 0.080 0.000 2.932 46 T HA 0.424 4.774 4.350 -0.000 0.000 0.312 46 T C 1.623 176.355 174.700 0.053 0.000 1.071 46 T CA -0.115 62.052 62.100 0.111 0.000 1.128 46 T CB 0.339 69.346 68.868 0.231 0.000 0.984 46 T HN 0.379 nan 8.240 nan 0.000 0.549 47 R N 2.206 122.702 120.500 -0.006 0.000 3.151 47 R HA 0.208 4.548 4.340 -0.000 0.000 0.283 47 R C 1.643 177.945 176.300 0.003 0.000 1.140 47 R CA 0.491 56.553 56.100 -0.064 0.000 1.162 47 R CB -0.943 29.208 30.300 -0.247 0.000 1.121 47 R HN 0.794 nan 8.270 nan 0.000 0.552 48 A N 0.248 123.064 122.820 -0.007 0.000 1.887 48 A HA -0.041 4.279 4.320 -0.000 0.000 0.212 48 A C 2.124 179.751 177.584 0.071 0.000 1.198 48 A CA 1.244 53.299 52.037 0.030 0.000 0.628 48 A CB -0.230 18.779 19.000 0.015 0.000 0.847 48 A HN 0.609 nan 8.150 nan 0.000 0.449 49 K N -1.517 118.943 120.400 0.100 0.000 2.167 49 K HA -0.019 4.301 4.320 -0.000 0.000 0.203 49 K C 1.690 178.443 176.600 0.254 0.000 1.052 49 K CA 1.008 57.393 56.287 0.163 0.000 0.956 49 K CB -0.296 32.318 32.500 0.190 0.000 0.735 49 K HN 0.632 nan 8.250 nan 0.000 0.451 50 Y N 0.325 120.625 120.300 -0.001 0.000 2.163 50 Y HA -0.257 4.293 4.550 -0.000 0.000 0.288 50 Y C 2.626 178.510 175.900 -0.028 0.000 1.136 50 Y CA 0.795 58.884 58.100 -0.017 0.000 1.147 50 Y CB -0.037 38.414 38.460 -0.016 0.000 0.987 50 Y HN 0.203 nan 8.280 nan 0.000 0.509 51 Q N 1.214 121.114 119.800 0.167 0.000 2.118 51 Q HA -0.253 4.087 4.340 -0.000 0.000 0.211 51 Q C 1.965 177.997 176.000 0.054 0.000 0.998 51 Q CA 2.007 57.865 55.803 0.092 0.000 0.872 51 Q CB -0.186 28.609 28.738 0.094 0.000 0.925 51 Q HN 0.310 nan 8.270 nan 0.000 0.414 52 R N -0.293 120.243 120.500 0.060 0.000 2.103 52 R HA -0.200 4.140 4.340 -0.000 0.000 0.234 52 R C 2.492 178.799 176.300 0.013 0.000 1.132 52 R CA 1.952 58.075 56.100 0.038 0.000 0.925 52 R CB -0.667 29.658 30.300 0.042 0.000 0.842 52 R HN 0.496 nan 8.270 nan 0.000 0.430 53 Q N 0.378 120.174 119.800 -0.006 0.000 2.173 53 Q HA -0.199 4.141 4.340 -0.000 0.000 0.208 53 Q C 2.180 178.135 176.000 -0.075 0.000 0.989 53 Q CA 1.099 56.866 55.803 -0.059 0.000 0.872 53 Q CB -0.175 28.476 28.738 -0.144 0.000 0.909 53 Q HN 0.202 nan 8.270 nan 0.000 0.420 54 L N 0.572 121.744 121.223 -0.085 0.000 1.933 54 L HA -0.226 4.114 4.340 -0.000 0.000 0.220 54 L C 2.381 179.215 176.870 -0.060 0.000 1.078 54 L CA 2.330 57.091 54.840 -0.131 0.000 0.773 54 L CB -1.650 40.317 42.059 -0.153 0.000 0.890 54 L HN 0.223 nan 8.230 nan 0.000 0.434 55 A N -0.444 122.368 122.820 -0.013 0.000 1.915 55 A HA -0.337 3.983 4.320 -0.000 0.000 0.220 55 A C 2.477 180.082 177.584 0.034 0.000 1.198 55 A CA 2.431 54.482 52.037 0.023 0.000 0.647 55 A CB -0.753 18.271 19.000 0.040 0.000 0.825 55 A HN 0.521 nan 8.150 nan 0.000 0.456 56 R N -0.552 119.963 120.500 0.025 0.000 2.115 56 R HA -0.190 4.150 4.340 -0.000 0.000 0.239 56 R C 2.201 178.530 176.300 0.048 0.000 1.133 56 R CA 1.941 58.062 56.100 0.035 0.000 0.935 56 R CB -0.475 29.834 30.300 0.015 0.000 0.853 56 R HN 0.472 nan 8.270 nan 0.000 0.433 57 A N -0.005 122.837 122.820 0.037 0.000 2.168 57 A HA 0.011 4.331 4.320 -0.000 0.000 0.215 57 A C 1.976 179.606 177.584 0.077 0.000 1.152 57 A CA 0.741 52.827 52.037 0.081 0.000 0.716 57 A CB -0.246 18.789 19.000 0.059 0.000 0.794 57 A HN 0.377 nan 8.150 nan 0.000 0.465 58 I N -0.654 119.939 120.570 0.038 0.000 2.188 58 I HA -0.191 3.979 4.170 -0.000 0.000 0.237 58 I C 2.339 178.465 176.117 0.016 0.000 1.073 58 I CA 1.188 62.502 61.300 0.023 0.000 1.359 58 I CB -0.325 37.685 38.000 0.016 0.000 1.083 58 I HN 0.205 nan 8.210 nan 0.000 0.412 59 K N 0.702 121.137 120.400 0.059 0.000 2.032 59 K HA -0.294 4.026 4.320 -0.000 0.000 0.218 59 K C 2.202 178.917 176.600 0.192 0.000 1.054 59 K CA 1.943 58.301 56.287 0.118 0.000 0.941 59 K CB -0.402 32.267 32.500 0.281 0.000 0.720 59 K HN 0.085 nan 8.250 nan 0.000 0.449 60 R N 0.418 121.023 120.500 0.175 0.000 2.159 60 R HA -0.280 4.060 4.340 -0.000 0.000 0.252 60 R C 2.282 178.586 176.300 0.008 0.000 1.144 60 R CA 2.016 58.159 56.100 0.072 0.000 0.961 60 R CB -0.465 29.819 30.300 -0.027 0.000 0.877 60 R HN 0.378 nan 8.270 nan 0.000 0.444 61 A N 0.406 123.251 122.820 0.041 0.000 1.855 61 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 61 A C 2.091 179.634 177.584 -0.070 0.000 1.191 61 A CA 1.674 53.738 52.037 0.044 0.000 0.613 61 A CB -0.512 18.525 19.000 0.062 0.000 0.829 61 A HN 0.359 nan 8.150 nan 0.000 0.442 62 R N -1.568 118.808 120.500 -0.207 0.000 2.113 62 R HA -0.222 4.118 4.340 -0.000 0.000 0.244 62 R C 1.813 177.853 176.300 -0.434 0.000 1.142 62 R CA 2.042 57.819 56.100 -0.538 0.000 0.953 62 R CB -0.703 29.029 30.300 -0.947 0.000 0.860 62 R HN 0.647 nan 8.270 nan 0.000 0.438 63 Y N 0.277 120.536 120.300 -0.068 0.000 2.716 63 Y HA -0.042 4.508 4.550 -0.000 0.000 0.302 63 Y C 1.385 177.277 175.900 -0.013 0.000 1.160 63 Y CA 0.678 58.807 58.100 0.047 0.000 1.362 63 Y CB 0.081 38.573 38.460 0.054 0.000 0.988 63 Y HN 0.053 nan 8.280 nan 0.000 0.546 64 L N -1.150 120.103 121.223 0.049 0.000 3.110 64 L HA 0.163 4.503 4.340 -0.000 0.000 0.266 64 L C 1.053 177.924 176.870 0.001 0.000 1.257 64 L CA -0.151 54.705 54.840 0.027 0.000 1.038 64 L CB 0.039 42.108 42.059 0.016 0.000 1.395 64 L HN -0.016 nan 8.230 nan 0.000 0.566 65 S N 0.358 116.035 115.700 -0.039 0.000 3.427 65 S HA -0.204 4.266 4.470 -0.000 0.000 0.373 65 S C 1.051 175.623 174.600 -0.047 0.000 0.973 65 S CA 0.578 58.741 58.200 -0.061 0.000 1.218 65 S CB -0.743 62.443 63.200 -0.023 0.000 0.912 65 S HN 0.482 nan 8.310 nan 0.000 0.483 66 L N -0.489 120.701 121.223 -0.054 0.000 2.357 66 L HA 0.434 4.774 4.340 -0.000 0.000 0.211 66 L C 0.901 177.741 176.870 -0.051 0.000 1.075 66 L CA 0.542 55.368 54.840 -0.022 0.000 0.830 66 L CB 0.143 42.218 42.059 0.027 0.000 0.996 66 L HN 0.399 nan 8.230 nan 0.000 0.467 67 L N -0.993 120.162 121.223 -0.114 0.000 2.350 67 L HA 0.479 4.819 4.340 -0.000 0.000 0.260 67 L C -2.495 174.244 176.870 -0.220 0.000 1.015 67 L CA -1.798 52.963 54.840 -0.131 0.000 0.821 67 L CB 2.177 44.164 42.059 -0.120 0.000 1.370 67 L HN -0.256 nan 8.230 nan 0.000 0.416 68 P HA 0.261 nan 4.420 nan 0.000 0.282 68 P C -0.538 176.641 177.300 -0.201 0.000 1.249 68 P CA -0.169 62.848 63.100 -0.138 0.000 0.806 68 P CB 0.709 32.394 31.700 -0.025 0.000 0.984 69 Y N -0.613 119.664 120.300 -0.040 0.000 2.163 69 Y HA -0.010 4.540 4.550 -0.000 0.000 0.288 69 Y C 1.853 177.725 175.900 -0.046 0.000 1.112 69 Y CA 0.986 59.048 58.100 -0.063 0.000 1.104 69 Y CB -0.534 37.878 38.460 -0.080 0.000 1.016 69 Y HN 0.257 nan 8.280 nan 0.000 0.497 70 T N 0.237 114.885 114.554 0.157 0.000 2.788 70 T HA 0.031 4.381 4.350 -0.000 0.000 0.287 70 T C 0.402 175.098 174.700 -0.007 0.000 1.007 70 T CA -0.073 62.041 62.100 0.023 0.000 1.005 70 T CB 0.688 69.504 68.868 -0.086 0.000 1.012 70 T HN 0.473 nan 8.240 nan 0.000 0.530 71 D N 0.486 120.866 120.400 -0.033 0.000 2.363 71 D HA 0.150 4.789 4.640 -0.000 0.000 0.214 71 D C 1.602 177.874 176.300 -0.047 0.000 1.093 71 D CA -0.289 53.696 54.000 -0.025 0.000 0.837 71 D CB 0.278 41.069 40.800 -0.015 0.000 0.948 71 D HN 0.168 nan 8.370 nan 0.000 0.507 72 R N 0.217 120.644 120.500 -0.121 0.000 2.127 72 R HA 0.111 4.450 4.340 -0.000 0.000 0.217 72 R C 0.535 176.771 176.300 -0.106 0.000 1.074 72 R CA 0.669 56.671 56.100 -0.163 0.000 0.991 72 R CB -0.568 29.559 30.300 -0.289 0.000 0.895 72 R HN 0.418 nan 8.270 nan 0.000 0.450 73 H N 0.000 119.080 119.070 0.017 0.000 2.539 73 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 73 H CA 0.000 56.056 56.048 0.014 0.000 1.023 73 H CB 0.000 29.774 29.762 0.020 0.000 1.292 73 H HN 0.000 nan 8.280 nan 0.000 0.496