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 2bnz_1_D DATA FIRST_RESID 25 DATA SEQUENCE MGDKTVRVRA DLHHIIKIET AKNGGNVKEV MDQALEEYIR KYLPDKL 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 25 M HA 0.000 nan 4.480 nan 0.000 0.227 25 M C 0.000 176.304 176.300 0.006 0.000 1.140 25 M CA 0.000 55.303 55.300 0.006 0.000 0.988 25 M CB 0.000 32.604 32.600 0.007 0.000 1.302 26 G N 2.012 110.816 108.800 0.006 0.000 2.754 26 G HA2 0.468 4.427 3.960 -0.002 0.000 0.210 26 G HA3 0.468 4.427 3.960 -0.002 0.000 0.210 26 G C -0.481 174.423 174.900 0.007 0.000 2.092 26 G CA 0.263 45.366 45.100 0.006 0.000 0.766 26 G HN 0.593 nan 8.290 nan 0.000 0.745 27 D N -0.341 120.063 120.400 0.007 0.000 2.490 27 D HA 0.657 5.296 4.640 -0.002 0.000 0.232 27 D C -1.070 175.233 176.300 0.006 0.000 1.053 27 D CA -0.321 53.684 54.000 0.007 0.000 0.914 27 D CB 2.524 43.329 40.800 0.008 0.000 1.431 27 D HN -0.034 nan 8.370 nan 0.000 0.483 28 K N -0.003 120.401 120.400 0.006 0.000 2.443 28 K HA 0.401 4.720 4.320 -0.002 0.000 0.252 28 K C -0.993 175.609 176.600 0.003 0.000 0.933 28 K CA -0.494 55.795 56.287 0.004 0.000 0.792 28 K CB 1.706 34.207 32.500 0.003 0.000 1.185 28 K HN 0.155 nan 8.250 nan 0.000 0.425 29 T N 2.217 116.771 114.554 0.001 0.000 2.888 29 T HA 0.347 4.697 4.350 -0.002 0.000 0.301 29 T C -0.194 174.503 174.700 -0.005 0.000 1.001 29 T CA -0.507 61.592 62.100 -0.001 0.000 1.147 29 T CB 0.214 69.079 68.868 -0.004 0.000 0.931 29 T HN 0.394 nan 8.240 nan 0.000 0.541 30 V N 1.384 121.294 119.914 -0.005 0.000 2.962 30 V HA 0.710 4.830 4.120 -0.002 0.000 0.313 30 V C -0.453 175.632 176.094 -0.015 0.000 1.099 30 V CA -1.550 60.743 62.300 -0.011 0.000 0.971 30 V CB 1.994 33.809 31.823 -0.012 0.000 1.028 30 V HN 0.755 nan 8.190 nan 0.000 0.430 31 R N 1.187 121.674 120.500 -0.021 0.000 2.500 31 R HA 0.874 5.213 4.340 -0.002 0.000 0.275 31 R C -0.735 175.553 176.300 -0.020 0.000 1.051 31 R CA -0.255 55.828 56.100 -0.027 0.000 1.088 31 R CB 1.818 32.101 30.300 -0.028 0.000 1.063 31 R HN 1.001 nan 8.270 nan 0.000 0.511 32 V N -1.291 118.611 119.914 -0.020 0.000 3.178 32 V HA 0.471 4.590 4.120 -0.002 0.000 0.302 32 V C -0.466 175.630 176.094 0.004 0.000 1.262 32 V CA -1.485 60.816 62.300 0.002 0.000 1.030 32 V CB 1.838 33.685 31.823 0.041 0.000 1.074 32 V HN 0.687 nan 8.190 nan 0.000 0.438 33 R N 0.988 121.499 120.500 0.019 0.000 2.538 33 R HA 0.388 4.727 4.340 -0.002 0.000 0.282 33 R C 1.394 177.727 176.300 0.056 0.000 1.009 33 R CA 0.568 56.684 56.100 0.026 0.000 1.063 33 R CB 0.863 31.181 30.300 0.030 0.000 0.945 33 R HN 1.040 nan 8.270 nan 0.000 0.414 34 A N 3.178 126.018 122.820 0.033 0.000 2.014 34 A HA -0.172 4.147 4.320 -0.002 0.000 0.218 34 A C 1.657 179.314 177.584 0.121 0.000 1.163 34 A CA 1.558 53.629 52.037 0.057 0.000 0.652 34 A CB -0.247 18.751 19.000 -0.002 0.000 0.808 34 A HN 0.930 nan 8.150 nan 0.000 0.449 35 D N 0.394 120.841 120.400 0.079 0.000 2.183 35 D HA -0.128 4.512 4.640 -0.002 0.000 0.203 35 D C 1.804 178.180 176.300 0.127 0.000 0.969 35 D CA 1.003 55.056 54.000 0.088 0.000 0.842 35 D CB -0.451 40.375 40.800 0.043 0.000 0.957 35 D HN 0.477 nan 8.370 nan 0.000 0.484 36 L N 0.066 121.354 121.223 0.109 0.000 2.068 36 L HA -0.108 4.231 4.340 -0.002 0.000 0.204 36 L C 2.939 179.874 176.870 0.107 0.000 1.076 36 L CA 0.971 55.866 54.840 0.092 0.000 0.753 36 L CB -1.096 41.004 42.059 0.068 0.000 0.910 36 L HN 0.176 nan 8.230 nan 0.000 0.439 37 H N 0.115 119.214 119.070 0.049 0.000 2.289 37 H HA -0.325 4.231 4.556 -0.001 0.000 0.294 37 H C 2.345 177.713 175.328 0.067 0.000 1.095 37 H CA 2.693 58.769 56.048 0.047 0.000 1.256 37 H CB -0.147 29.642 29.762 0.045 0.000 1.359 37 H HN 0.383 nan 8.280 nan 0.000 0.487 38 H N 0.182 119.317 119.070 0.108 0.000 2.352 38 H HA -0.102 4.453 4.556 -0.002 0.000 0.299 38 H C 2.657 177.969 175.328 -0.027 0.000 1.097 38 H CA 2.039 58.115 56.048 0.046 0.000 1.311 38 H CB -0.431 29.372 29.762 0.069 0.000 1.377 38 H HN 0.347 nan 8.280 nan 0.000 0.504 39 I N -0.193 120.383 120.570 0.010 0.000 2.163 39 I HA -0.280 3.889 4.170 -0.002 0.000 0.243 39 I C 1.791 177.833 176.117 -0.125 0.000 1.085 39 I CA 0.896 62.161 61.300 -0.057 0.000 1.347 39 I CB -0.179 37.828 38.000 0.011 0.000 1.044 39 I HN 0.330 nan 8.210 nan 0.000 0.408 40 I N 0.414 120.906 120.570 -0.131 0.000 2.315 40 I HA -0.243 3.926 4.170 -0.002 0.000 0.248 40 I C 2.406 178.396 176.117 -0.211 0.000 1.117 40 I CA 1.428 62.636 61.300 -0.153 0.000 1.404 40 I CB -1.334 36.573 38.000 -0.154 0.000 1.071 40 I HN 0.272 nan 8.210 nan 0.000 0.419 41 K N 0.731 120.949 120.400 -0.303 0.000 2.057 41 K HA -0.149 4.170 4.320 -0.002 0.000 0.207 41 K C 2.075 178.537 176.600 -0.230 0.000 1.049 41 K CA 1.170 57.286 56.287 -0.285 0.000 0.931 41 K CB 0.113 32.444 32.500 -0.282 0.000 0.714 41 K HN 0.112 nan 8.250 nan 0.000 0.440 42 I N 1.383 121.769 120.570 -0.307 0.000 2.252 42 I HA -0.212 3.957 4.170 -0.002 0.000 0.245 42 I C 2.357 178.389 176.117 -0.142 0.000 1.102 42 I CA 1.415 62.569 61.300 -0.245 0.000 1.385 42 I CB -1.056 36.763 38.000 -0.303 0.000 1.064 42 I HN 0.263 nan 8.210 nan 0.000 0.414 43 E N 1.291 121.414 120.200 -0.128 0.000 2.072 43 E HA -0.169 4.180 4.350 -0.002 0.000 0.190 43 E C 2.119 178.677 176.600 -0.070 0.000 0.982 43 E CA 2.173 58.523 56.400 -0.083 0.000 0.803 43 E CB -0.237 29.422 29.700 -0.070 0.000 0.755 43 E HN 0.522 nan 8.360 nan 0.000 0.453 44 T N -1.665 112.840 114.554 -0.081 0.000 2.915 44 T HA 0.032 4.382 4.350 -0.002 0.000 0.269 44 T C 1.941 176.607 174.700 -0.055 0.000 1.071 44 T CA 1.025 63.086 62.100 -0.064 0.000 1.132 44 T CB -0.370 68.455 68.868 -0.071 0.000 0.878 44 T HN 0.216 nan 8.240 nan 0.000 0.479 45 A N 2.119 124.899 122.820 -0.065 0.000 1.897 45 A HA 0.045 4.364 4.320 -0.002 0.000 0.215 45 A C 2.348 179.908 177.584 -0.040 0.000 1.181 45 A CA 1.632 53.639 52.037 -0.050 0.000 0.620 45 A CB -0.588 18.378 19.000 -0.056 0.000 0.821 45 A HN 0.568 nan 8.150 nan 0.000 0.443 46 K N -0.005 120.368 120.400 -0.045 0.000 1.967 46 K HA -0.106 4.213 4.320 -0.002 0.000 0.212 46 K C 0.569 177.153 176.600 -0.027 0.000 1.044 46 K CA 1.340 57.607 56.287 -0.033 0.000 0.942 46 K CB -0.267 32.212 32.500 -0.035 0.000 0.726 46 K HN 0.596 nan 8.250 nan 0.000 0.440 47 N N -0.833 117.849 118.700 -0.029 0.000 2.514 47 N HA 0.222 4.961 4.740 -0.002 0.000 0.299 47 N C -0.217 175.278 175.510 -0.025 0.000 1.292 47 N CA -0.364 52.672 53.050 -0.024 0.000 0.963 47 N CB 0.404 38.877 38.487 -0.023 0.000 1.124 47 N HN 0.301 nan 8.380 nan 0.000 0.580 48 G N -2.055 106.732 108.800 -0.021 0.000 2.664 48 G HA2 0.435 4.395 3.960 -0.002 0.000 0.242 48 G HA3 0.435 4.395 3.960 -0.002 0.000 0.242 48 G C 0.292 175.178 174.900 -0.024 0.000 1.225 48 G CA 0.303 45.391 45.100 -0.020 0.000 0.849 48 G HN 0.762 nan 8.290 nan 0.000 0.581 49 G N -0.050 108.737 108.800 -0.021 0.000 2.498 49 G HA2 0.101 4.061 3.960 -0.002 0.000 0.651 49 G HA3 0.101 4.061 3.960 -0.002 0.000 0.651 49 G C -0.481 174.403 174.900 -0.026 0.000 1.284 49 G CA -0.029 45.058 45.100 -0.022 0.000 0.950 49 G HN 1.512 nan 8.290 nan 0.000 0.511 50 N N -1.831 116.853 118.700 -0.026 0.000 2.629 50 N HA 0.562 5.301 4.740 -0.002 0.000 0.279 50 N C 0.982 176.468 175.510 -0.040 0.000 1.344 50 N CA -0.216 52.816 53.050 -0.030 0.000 0.789 50 N CB 1.901 40.378 38.487 -0.016 0.000 1.508 50 N HN 0.529 nan 8.380 nan 0.000 0.516 51 V N 0.628 120.512 119.914 -0.050 0.000 2.307 51 V HA -0.220 3.899 4.120 -0.002 0.000 0.245 51 V C 2.763 178.842 176.094 -0.025 0.000 1.045 51 V CA 2.040 64.298 62.300 -0.070 0.000 1.024 51 V CB -0.878 30.878 31.823 -0.111 0.000 0.651 51 V HN 0.838 nan 8.190 nan 0.000 0.449 52 K N 0.405 120.805 120.400 -0.000 0.000 2.074 52 K HA -0.267 4.052 4.320 -0.002 0.000 0.209 52 K C 2.062 178.665 176.600 0.004 0.000 1.048 52 K CA 2.186 58.480 56.287 0.012 0.000 0.926 52 K CB -0.239 32.270 32.500 0.015 0.000 0.713 52 K HN 0.558 nan 8.250 nan 0.000 0.444 53 E N 0.049 120.248 120.200 -0.002 0.000 2.085 53 E HA -0.176 4.173 4.350 -0.002 0.000 0.194 53 E C 2.042 178.640 176.600 -0.003 0.000 0.994 53 E CA 1.541 57.939 56.400 -0.003 0.000 0.801 53 E CB 0.012 29.708 29.700 -0.006 0.000 0.743 53 E HN 0.158 nan 8.360 nan 0.000 0.453 54 V N 1.083 120.991 119.914 -0.011 0.000 2.295 54 V HA -0.274 3.845 4.120 -0.002 0.000 0.246 54 V C 2.310 178.404 176.094 -0.001 0.000 1.049 54 V CA 1.795 64.089 62.300 -0.011 0.000 1.024 54 V CB -0.332 31.474 31.823 -0.027 0.000 0.648 54 V HN 0.292 nan 8.190 nan 0.000 0.447 55 M N 0.300 119.901 119.600 0.001 0.000 2.159 55 M HA -0.162 4.317 4.480 -0.002 0.000 0.263 55 M C 1.633 177.942 176.300 0.014 0.000 1.063 55 M CA 1.768 57.075 55.300 0.011 0.000 1.110 55 M CB -0.726 31.886 32.600 0.021 0.000 1.374 55 M HN 0.282 nan 8.290 nan 0.000 0.411 56 D N -0.519 119.889 120.400 0.013 0.000 2.144 56 D HA -0.188 4.451 4.640 -0.002 0.000 0.200 56 D C 1.933 178.246 176.300 0.021 0.000 0.978 56 D CA 1.142 55.151 54.000 0.016 0.000 0.833 56 D CB -0.272 40.536 40.800 0.013 0.000 0.961 56 D HN 0.596 nan 8.370 nan 0.000 0.470 57 Q N 0.296 120.106 119.800 0.017 0.000 2.046 57 Q HA -0.111 4.228 4.340 -0.002 0.000 0.200 57 Q C 2.066 178.085 176.000 0.031 0.000 0.975 57 Q CA 1.360 57.175 55.803 0.019 0.000 0.836 57 Q CB 0.014 28.758 28.738 0.010 0.000 0.896 57 Q HN 0.162 nan 8.270 nan 0.000 0.428 58 A N 1.228 124.068 122.820 0.034 0.000 1.865 58 A HA -0.209 4.111 4.320 -0.002 0.000 0.217 58 A C 2.072 179.709 177.584 0.089 0.000 1.191 58 A CA 1.281 53.351 52.037 0.055 0.000 0.623 58 A CB -0.981 18.044 19.000 0.042 0.000 0.826 58 A HN 0.522 nan 8.150 nan 0.000 0.444 59 L N -0.772 120.488 121.223 0.062 0.000 2.012 59 L HA -0.231 4.108 4.340 -0.002 0.000 0.210 59 L C 2.687 179.631 176.870 0.123 0.000 1.073 59 L CA 2.306 57.190 54.840 0.073 0.000 0.748 59 L CB -0.366 41.711 42.059 0.029 0.000 0.891 59 L HN 0.669 nan 8.230 nan 0.000 0.431 60 E N -0.243 120.004 120.200 0.078 0.000 2.077 60 E HA -0.269 4.080 4.350 -0.002 0.000 0.193 60 E C 1.941 178.580 176.600 0.066 0.000 0.989 60 E CA 1.442 57.882 56.400 0.066 0.000 0.800 60 E CB 0.064 29.786 29.700 0.037 0.000 0.746 60 E HN 0.537 nan 8.360 nan 0.000 0.452 61 E N -0.640 119.597 120.200 0.062 0.000 2.107 61 E HA -0.192 4.157 4.350 -0.002 0.000 0.191 61 E C 1.806 178.421 176.600 0.025 0.000 0.982 61 E CA 0.846 57.262 56.400 0.026 0.000 0.809 61 E CB -0.172 29.539 29.700 0.018 0.000 0.756 61 E HN 0.360 nan 8.360 nan 0.000 0.459 62 Y N 1.296 121.590 120.300 -0.010 0.000 2.128 62 Y HA -0.230 4.320 4.550 -0.001 0.000 0.284 62 Y C 1.936 177.861 175.900 0.041 0.000 1.154 62 Y CA 1.537 59.656 58.100 0.031 0.000 1.149 62 Y CB -0.092 38.436 38.460 0.113 0.000 0.976 62 Y HN -0.049 nan 8.280 nan 0.000 0.505 63 I N -0.149 120.556 120.570 0.225 0.000 2.252 63 I HA -0.289 3.880 4.170 -0.002 0.000 0.245 63 I C 2.470 178.589 176.117 0.004 0.000 1.102 63 I CA 1.323 62.710 61.300 0.145 0.000 1.385 63 I CB -0.364 37.728 38.000 0.154 0.000 1.064 63 I HN 0.167 nan 8.210 nan 0.000 0.414 64 R N 0.506 120.990 120.500 -0.027 0.000 2.120 64 R HA -0.183 4.156 4.340 -0.002 0.000 0.234 64 R C 2.294 178.513 176.300 -0.136 0.000 1.123 64 R CA 1.159 57.222 56.100 -0.061 0.000 0.975 64 R CB -0.177 30.093 30.300 -0.049 0.000 0.866 64 R HN 0.308 nan 8.270 nan 0.000 0.446 65 K N -0.363 119.882 120.400 -0.259 0.000 2.031 65 K HA -0.126 4.193 4.320 -0.002 0.000 0.205 65 K C 1.090 177.418 176.600 -0.453 0.000 1.049 65 K CA 1.351 57.363 56.287 -0.458 0.000 0.939 65 K CB 0.137 32.165 32.500 -0.787 0.000 0.717 65 K HN 0.106 nan 8.250 nan 0.000 0.438 66 Y N -0.476 119.676 120.300 -0.248 0.000 2.498 66 Y HA 0.269 4.819 4.550 -0.001 0.000 0.259 66 Y C 0.418 176.237 175.900 -0.134 0.000 1.086 66 Y CA 0.040 57.993 58.100 -0.244 0.000 1.287 66 Y CB 0.772 38.955 38.460 -0.463 0.000 1.146 66 Y HN -0.109 nan 8.280 nan 0.000 0.523 67 L N 2.103 123.350 121.223 0.040 0.000 2.678 67 L HA 0.293 4.632 4.340 -0.002 0.000 0.250 67 L C -1.877 175.007 176.870 0.023 0.000 1.455 67 L CA -1.090 53.779 54.840 0.049 0.000 0.823 67 L CB 1.181 43.291 42.059 0.085 0.000 1.107 67 L HN -0.123 nan 8.230 nan 0.000 0.514 68 P HA -0.135 nan 4.420 nan 0.000 0.217 68 P C 0.633 177.935 177.300 0.002 0.000 1.151 68 P CA 1.174 64.268 63.100 -0.010 0.000 0.828 68 P CB 0.445 32.131 31.700 -0.022 0.000 0.788 69 D N -0.352 120.053 120.400 0.008 0.000 2.312 69 D HA -0.023 4.616 4.640 -0.002 0.000 0.211 69 D C 0.647 176.956 176.300 0.014 0.000 0.964 69 D CA 0.884 54.890 54.000 0.009 0.000 0.877 69 D CB -0.031 40.774 40.800 0.009 0.000 0.924 69 D HN 0.175 nan 8.370 nan 0.000 0.515 70 K N 0.585 120.998 120.400 0.021 0.000 2.219 70 K HA 0.219 4.538 4.320 -0.002 0.000 0.258 70 K C 0.399 177.013 176.600 0.023 0.000 1.008 70 K CA -0.486 55.817 56.287 0.026 0.000 0.928 70 K CB 0.223 32.747 32.500 0.039 0.000 0.983 70 K HN -0.083 nan 8.250 nan 0.000 0.484 71 L N 0.000 121.236 121.223 0.022 0.000 0.000 71 L HA 0.000 4.339 4.340 -0.002 0.000 0.000 71 L CA 0.000 54.851 54.840 0.018 0.000 0.000 71 L CB 0.000 42.071 42.059 0.021 0.000 0.000 71 L HN 0.000 nan 8.230 nan 0.000 0.000