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 1bdv_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKGMSKMPQV NLRWPREVLD LVRKVAEENG RSVNSEIYQR VMESFKKEGR 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 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.268 176.300 -0.054 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 1 M CB 0.000 32.528 32.600 -0.120 0.000 1.302 2 K N 1.923 122.300 120.400 -0.038 0.000 2.436 2 K HA 0.564 4.884 4.320 0.000 0.000 0.275 2 K C 1.069 177.644 176.600 -0.041 0.000 0.999 2 K CA 0.587 56.855 56.287 -0.032 0.000 0.980 2 K CB -0.005 32.483 32.500 -0.020 0.000 0.919 2 K HN 1.823 nan 8.250 nan 0.000 0.484 3 G N 1.182 109.961 108.800 -0.036 0.000 2.155 3 G HA2 -0.289 3.671 3.960 0.000 0.000 0.257 3 G HA3 -0.289 3.671 3.960 0.000 0.000 0.257 3 G C 0.997 175.867 174.900 -0.050 0.000 0.983 3 G CA 1.600 46.677 45.100 -0.038 0.000 0.676 3 G HN 1.805 nan 8.290 nan 0.000 0.528 4 M N 0.840 120.403 119.600 -0.062 0.000 2.460 4 M HA 0.126 4.606 4.480 0.000 0.000 0.263 4 M C 2.275 178.539 176.300 -0.060 0.000 1.071 4 M CA 2.652 57.906 55.300 -0.076 0.000 1.096 4 M CB -0.631 31.913 32.600 -0.093 0.000 1.408 4 M HN 0.687 nan 8.290 nan 0.000 0.463 5 S N -0.274 115.399 115.700 -0.045 0.000 2.387 5 S HA 0.005 4.475 4.470 0.000 0.000 0.226 5 S C 1.826 176.406 174.600 -0.034 0.000 1.026 5 S CA 0.602 58.779 58.200 -0.038 0.000 0.972 5 S CB -0.384 62.797 63.200 -0.030 0.000 0.814 5 S HN 0.490 nan 8.310 nan 0.000 0.477 6 K N 0.732 121.113 120.400 -0.032 0.000 2.426 6 K HA 0.369 4.689 4.320 0.000 0.000 0.193 6 K C 0.557 177.140 176.600 -0.028 0.000 1.028 6 K CA -0.034 56.237 56.287 -0.027 0.000 1.047 6 K CB -0.351 32.136 32.500 -0.022 0.000 0.821 6 K HN 0.510 nan 8.250 nan 0.000 0.513 7 M N 2.421 121.999 119.600 -0.037 0.000 2.232 7 M HA 0.064 4.544 4.480 0.000 0.000 0.321 7 M C -1.814 174.467 176.300 -0.032 0.000 1.101 7 M CA -1.303 53.973 55.300 -0.039 0.000 1.181 7 M CB -0.091 32.473 32.600 -0.060 0.000 1.432 7 M HN -0.154 nan 8.290 nan 0.000 0.457 8 P HA 0.025 nan 4.420 nan 0.000 0.268 8 P C -1.508 175.780 177.300 -0.021 0.000 1.205 8 P CA 0.227 63.318 63.100 -0.016 0.000 0.771 8 P CB 0.425 32.121 31.700 -0.006 0.000 0.858 9 Q N 0.473 120.261 119.800 -0.020 0.000 2.215 9 Q HA 0.668 5.008 4.340 0.000 0.000 0.256 9 Q C -0.859 175.129 176.000 -0.020 0.000 0.972 9 Q CA -1.072 54.715 55.803 -0.026 0.000 0.889 9 Q CB 1.940 30.661 28.738 -0.029 0.000 1.281 9 Q HN 0.194 nan 8.270 nan 0.000 0.456 10 V N 2.076 121.972 119.914 -0.031 0.000 2.697 10 V HA 0.229 4.349 4.120 0.000 0.000 0.296 10 V C -1.342 174.716 176.094 -0.060 0.000 1.140 10 V CA -1.050 61.233 62.300 -0.028 0.000 0.921 10 V CB 1.941 33.757 31.823 -0.011 0.000 1.036 10 V HN 0.708 nan 8.190 nan 0.000 0.438 11 N N 3.472 122.136 118.700 -0.060 0.000 2.473 11 N HA 0.746 5.486 4.740 0.000 0.000 0.291 11 N C -0.759 174.674 175.510 -0.128 0.000 1.083 11 N CA -0.462 52.532 53.050 -0.094 0.000 0.951 11 N CB 1.730 40.177 38.487 -0.067 0.000 1.164 11 N HN 0.440 nan 8.380 nan 0.000 0.480 12 L N 1.524 122.605 121.223 -0.236 0.000 2.344 12 L HA 0.518 4.859 4.340 0.000 0.000 0.272 12 L C 0.510 177.232 176.870 -0.247 0.000 1.035 12 L CA -0.191 54.416 54.840 -0.390 0.000 0.807 12 L CB 0.881 42.392 42.059 -0.913 0.000 1.237 12 L HN 0.407 nan 8.230 nan 0.000 0.442 13 R N 1.609 122.044 120.500 -0.108 0.000 2.718 13 R HA 0.243 4.584 4.340 0.000 0.000 0.266 13 R C -1.549 174.923 176.300 0.286 0.000 1.776 13 R CA -0.471 55.662 56.100 0.055 0.000 1.567 13 R CB 0.765 31.105 30.300 0.067 0.000 1.336 13 R HN 0.397 nan 8.270 nan 0.000 0.619 14 W N 1.260 122.562 121.300 0.003 0.000 2.578 14 W HA 0.467 5.127 4.660 0.000 0.000 0.364 14 W C -1.873 174.646 176.519 0.001 0.000 1.144 14 W CA -2.813 54.533 57.345 0.002 0.000 1.242 14 W CB -0.449 29.012 29.460 0.001 0.000 1.382 14 W HN 0.139 nan 8.180 nan 0.000 0.625 15 P HA 0.151 nan 4.420 nan 0.000 0.268 15 P C 0.980 178.350 177.300 0.116 0.000 1.205 15 P CA 0.011 63.178 63.100 0.112 0.000 0.771 15 P CB 0.789 32.519 31.700 0.051 0.000 0.858 16 R N 1.808 122.355 120.500 0.079 0.000 2.117 16 R HA -0.201 4.140 4.340 0.000 0.000 0.243 16 R C 1.638 177.975 176.300 0.062 0.000 1.143 16 R CA 1.609 57.749 56.100 0.066 0.000 0.968 16 R CB -0.288 30.037 30.300 0.043 0.000 0.863 16 R HN 0.633 nan 8.270 nan 0.000 0.444 17 E N 0.346 120.575 120.200 0.049 0.000 2.023 17 E HA -0.180 4.170 4.350 0.000 0.000 0.196 17 E C 2.129 178.760 176.600 0.052 0.000 1.003 17 E CA 1.645 58.068 56.400 0.038 0.000 0.809 17 E CB -0.210 29.502 29.700 0.021 0.000 0.755 17 E HN 0.061 nan 8.360 nan 0.000 0.449 18 V N 1.668 121.620 119.914 0.062 0.000 2.282 18 V HA -0.294 3.827 4.120 0.000 0.000 0.249 18 V C 2.389 178.575 176.094 0.155 0.000 1.057 18 V CA 1.647 63.998 62.300 0.085 0.000 1.032 18 V CB -0.518 31.346 31.823 0.068 0.000 0.645 18 V HN 0.298 nan 8.190 nan 0.000 0.447 19 L N -0.254 121.074 121.223 0.176 0.000 2.012 19 L HA -0.226 4.114 4.340 0.000 0.000 0.210 19 L C 2.474 179.398 176.870 0.091 0.000 1.073 19 L CA 1.936 56.867 54.840 0.151 0.000 0.748 19 L CB -0.599 41.525 42.059 0.108 0.000 0.891 19 L HN 0.413 nan 8.230 nan 0.000 0.431 20 D N -0.322 120.118 120.400 0.067 0.000 2.144 20 D HA -0.205 4.435 4.640 0.000 0.000 0.199 20 D C 2.183 178.509 176.300 0.044 0.000 0.984 20 D CA 1.028 55.056 54.000 0.045 0.000 0.834 20 D CB -0.041 40.780 40.800 0.034 0.000 0.955 20 D HN 0.321 nan 8.370 nan 0.000 0.465 21 L N 0.515 121.767 121.223 0.050 0.000 2.056 21 L HA -0.151 4.190 4.340 0.000 0.000 0.207 21 L C 2.362 179.262 176.870 0.049 0.000 1.078 21 L CA 0.726 55.591 54.840 0.041 0.000 0.749 21 L CB -0.022 42.057 42.059 0.034 0.000 0.901 21 L HN -0.115 nan 8.230 nan 0.000 0.433 22 V N -0.026 119.934 119.914 0.077 0.000 2.255 22 V HA -0.329 3.791 4.120 0.000 0.000 0.247 22 V C 2.582 178.709 176.094 0.055 0.000 1.051 22 V CA 2.043 64.394 62.300 0.084 0.000 1.018 22 V CB -0.749 31.158 31.823 0.140 0.000 0.641 22 V HN 0.452 nan 8.190 nan 0.000 0.445 23 R N -0.012 120.516 120.500 0.047 0.000 2.103 23 R HA -0.237 4.103 4.340 0.000 0.000 0.242 23 R C 2.465 178.779 176.300 0.024 0.000 1.142 23 R CA 1.942 58.060 56.100 0.029 0.000 0.960 23 R CB -0.454 29.860 30.300 0.023 0.000 0.858 23 R HN 0.507 nan 8.270 nan 0.000 0.439 24 K N 0.915 121.331 120.400 0.026 0.000 1.978 24 K HA -0.158 4.162 4.320 0.000 0.000 0.214 24 K C 1.952 178.564 176.600 0.019 0.000 1.049 24 K CA 2.051 58.349 56.287 0.020 0.000 0.939 24 K CB -0.142 32.370 32.500 0.020 0.000 0.721 24 K HN 0.041 nan 8.250 nan 0.000 0.441 25 V N 1.541 121.468 119.914 0.023 0.000 2.469 25 V HA -0.251 3.869 4.120 0.000 0.000 0.251 25 V C 2.573 178.679 176.094 0.021 0.000 1.064 25 V CA 1.890 64.203 62.300 0.021 0.000 1.066 25 V CB -1.047 30.790 31.823 0.023 0.000 0.667 25 V HN 0.496 nan 8.190 nan 0.000 0.461 26 A N -0.247 122.588 122.820 0.024 0.000 1.858 26 A HA -0.220 4.100 4.320 0.000 0.000 0.216 26 A C 2.284 179.878 177.584 0.017 0.000 1.190 26 A CA 1.774 53.825 52.037 0.022 0.000 0.617 26 A CB -0.511 18.503 19.000 0.022 0.000 0.827 26 A HN 0.478 nan 8.150 nan 0.000 0.443 27 E N -0.122 120.087 120.200 0.014 0.000 2.110 27 E HA -0.188 4.162 4.350 0.000 0.000 0.193 27 E C 1.972 178.579 176.600 0.010 0.000 0.988 27 E CA 1.310 57.717 56.400 0.011 0.000 0.804 27 E CB -0.301 29.405 29.700 0.009 0.000 0.745 27 E HN 0.755 nan 8.360 nan 0.000 0.458 28 E N 0.324 120.530 120.200 0.011 0.000 2.077 28 E HA -0.144 4.206 4.350 0.000 0.000 0.193 28 E C 1.315 177.920 176.600 0.010 0.000 0.989 28 E CA 0.939 57.344 56.400 0.010 0.000 0.800 28 E CB -0.198 29.508 29.700 0.010 0.000 0.746 28 E HN 0.320 nan 8.360 nan 0.000 0.452 29 N N -0.613 118.094 118.700 0.012 0.000 2.383 29 N HA 0.055 4.795 4.740 0.000 0.000 0.192 29 N C 0.656 176.174 175.510 0.013 0.000 1.141 29 N CA 0.222 53.280 53.050 0.012 0.000 0.851 29 N CB 0.867 39.362 38.487 0.014 0.000 0.976 29 N HN 0.174 nan 8.380 nan 0.000 0.465 30 G N 1.219 110.026 108.800 0.012 0.000 2.168 30 G HA2 -0.331 3.629 3.960 0.000 0.000 0.257 30 G HA3 -0.331 3.629 3.960 0.000 0.000 0.257 30 G C 0.198 175.106 174.900 0.013 0.000 0.997 30 G CA 0.286 45.392 45.100 0.011 0.000 0.708 30 G HN 0.306 nan 8.290 nan 0.000 0.520 31 R N -0.188 120.321 120.500 0.016 0.000 2.810 31 R HA 0.691 5.032 4.340 0.000 0.000 0.245 31 R C 0.807 177.116 176.300 0.015 0.000 1.168 31 R CA -0.007 56.105 56.100 0.019 0.000 1.096 31 R CB 0.953 31.271 30.300 0.030 0.000 1.259 31 R HN 0.442 nan 8.270 nan 0.000 0.518 32 S N -0.852 114.856 115.700 0.013 0.000 2.652 32 S HA 0.110 4.580 4.470 0.000 0.000 0.270 32 S C 1.273 175.878 174.600 0.009 0.000 1.243 32 S CA -0.901 57.301 58.200 0.004 0.000 0.999 32 S CB 1.394 64.590 63.200 -0.006 0.000 0.973 32 S HN 0.318 nan 8.310 nan 0.000 0.544 33 V N 1.930 121.843 119.914 -0.001 0.000 2.490 33 V HA -0.162 3.958 4.120 0.000 0.000 0.250 33 V C 2.627 178.719 176.094 -0.004 0.000 1.061 33 V CA 2.313 64.612 62.300 -0.001 0.000 1.064 33 V CB -1.617 30.195 31.823 -0.018 0.000 0.670 33 V HN 0.975 nan 8.190 nan 0.000 0.461 34 N N 0.485 119.176 118.700 -0.015 0.000 2.084 34 N HA -0.162 4.578 4.740 0.000 0.000 0.190 34 N C 1.906 177.437 175.510 0.034 0.000 1.030 34 N CA 1.890 54.929 53.050 -0.017 0.000 0.849 34 N CB -0.159 38.301 38.487 -0.046 0.000 1.012 34 N HN 0.393 nan 8.380 nan 0.000 0.423 35 S N -0.281 115.443 115.700 0.040 0.000 2.402 35 S HA -0.103 4.367 4.470 0.000 0.000 0.229 35 S C 1.673 176.355 174.600 0.137 0.000 1.021 35 S CA 0.887 59.151 58.200 0.107 0.000 0.974 35 S CB -0.391 62.849 63.200 0.068 0.000 0.800 35 S HN 0.413 nan 8.310 nan 0.000 0.484 36 E N 1.963 122.210 120.200 0.078 0.000 2.023 36 E HA -0.104 4.246 4.350 0.000 0.000 0.196 36 E C 1.791 178.431 176.600 0.067 0.000 1.003 36 E CA 1.342 57.779 56.400 0.062 0.000 0.809 36 E CB -0.492 29.236 29.700 0.046 0.000 0.755 36 E HN 0.523 nan 8.360 nan 0.000 0.449 37 I N -0.108 120.509 120.570 0.077 0.000 2.179 37 I HA -0.275 3.896 4.170 0.000 0.000 0.242 37 I C 2.238 178.402 176.117 0.079 0.000 1.088 37 I CA 1.435 62.786 61.300 0.084 0.000 1.357 37 I CB -0.538 37.504 38.000 0.070 0.000 1.051 37 I HN 0.218 nan 8.210 nan 0.000 0.409 38 Y N 2.111 122.400 120.300 -0.019 0.000 2.069 38 Y HA -0.357 4.193 4.550 0.000 0.000 0.278 38 Y C 2.760 178.640 175.900 -0.034 0.000 1.175 38 Y CA 1.805 59.891 58.100 -0.025 0.000 1.134 38 Y CB -0.487 37.964 38.460 -0.014 0.000 0.965 38 Y HN 0.170 nan 8.280 nan 0.000 0.498 39 Q N 0.392 120.144 119.800 -0.081 0.000 2.061 39 Q HA -0.226 4.115 4.340 0.000 0.000 0.204 39 Q C 2.367 178.255 176.000 -0.187 0.000 0.984 39 Q CA 2.204 57.905 55.803 -0.171 0.000 0.846 39 Q CB -0.499 28.224 28.738 -0.025 0.000 0.902 39 Q HN 0.589 nan 8.270 nan 0.000 0.421 40 R N -0.218 120.215 120.500 -0.113 0.000 2.096 40 R HA -0.072 4.268 4.340 0.000 0.000 0.235 40 R C 2.416 178.601 176.300 -0.192 0.000 1.127 40 R CA 1.148 57.183 56.100 -0.110 0.000 0.968 40 R CB -0.278 29.994 30.300 -0.046 0.000 0.861 40 R HN 0.072 nan 8.270 nan 0.000 0.440 41 V N 1.112 120.876 119.914 -0.250 0.000 2.283 41 V HA -0.263 3.857 4.120 0.000 0.000 0.243 41 V C 3.052 178.765 176.094 -0.635 0.000 1.039 41 V CA 2.288 64.331 62.300 -0.430 0.000 1.016 41 V CB -0.771 30.846 31.823 -0.342 0.000 0.650 41 V HN 0.420 nan 8.190 nan 0.000 0.449 42 M N -0.257 119.027 119.600 -0.525 0.000 2.149 42 M HA -0.208 4.273 4.480 0.000 0.000 0.261 42 M C 2.110 178.284 176.300 -0.209 0.000 1.064 42 M CA 2.743 57.818 55.300 -0.376 0.000 1.102 42 M CB -1.368 30.921 32.600 -0.517 0.000 1.369 42 M HN 0.564 nan 8.290 nan 0.000 0.408 43 E N 0.514 120.585 120.200 -0.214 0.000 2.106 43 E HA -0.180 4.170 4.350 0.000 0.000 0.192 43 E C 2.352 178.899 176.600 -0.088 0.000 0.984 43 E CA 1.819 58.150 56.400 -0.116 0.000 0.806 43 E CB -0.011 29.627 29.700 -0.103 0.000 0.750 43 E HN 0.908 nan 8.360 nan 0.000 0.458 44 S N -0.223 115.380 115.700 -0.161 0.000 2.383 44 S HA -0.139 4.331 4.470 0.000 0.000 0.227 44 S C 1.815 176.440 174.600 0.042 0.000 1.026 44 S CA 0.712 58.849 58.200 -0.106 0.000 0.981 44 S CB -0.507 62.576 63.200 -0.194 0.000 0.818 44 S HN 0.199 nan 8.310 nan 0.000 0.472 45 F N 3.126 123.054 119.950 -0.037 0.000 2.146 45 F HA 0.107 4.634 4.527 0.000 0.000 0.298 45 F C 3.062 178.846 175.800 -0.027 0.000 1.096 45 F CA 0.574 58.557 58.000 -0.029 0.000 1.275 45 F CB -1.412 37.568 39.000 -0.033 0.000 1.008 45 F HN 0.456 nan 8.300 nan 0.000 0.480 46 K N 0.692 121.190 120.400 0.163 0.000 2.009 46 K HA -0.184 4.136 4.320 0.000 0.000 0.210 46 K C 2.272 178.906 176.600 0.056 0.000 1.049 46 K CA 2.365 58.699 56.287 0.079 0.000 0.929 46 K CB -1.652 30.869 32.500 0.035 0.000 0.714 46 K HN 0.330 nan 8.250 nan 0.000 0.440 47 K N 0.270 120.695 120.400 0.043 0.000 2.209 47 K HA 0.051 4.371 4.320 0.000 0.000 0.204 47 K C 2.265 178.888 176.600 0.040 0.000 1.048 47 K CA 1.889 58.193 56.287 0.029 0.000 0.940 47 K CB -1.136 31.371 32.500 0.012 0.000 0.729 47 K HN 0.825 nan 8.250 nan 0.000 0.451 48 E N -0.141 120.101 120.200 0.069 0.000 2.476 48 E HA 0.376 4.727 4.350 0.000 0.000 0.191 48 E C 1.442 178.072 176.600 0.050 0.000 1.064 48 E CA 0.536 56.977 56.400 0.069 0.000 0.866 48 E CB -1.091 28.678 29.700 0.115 0.000 0.952 48 E HN 1.427 nan 8.360 nan 0.000 0.492 49 G N -0.819 108.007 108.800 0.043 0.000 2.356 49 G HA2 0.014 3.975 3.960 0.000 0.000 0.296 49 G HA3 0.014 3.975 3.960 0.000 0.000 0.296 49 G C 0.526 175.426 174.900 0.001 0.000 1.022 49 G CA 1.392 46.505 45.100 0.021 0.000 0.961 49 G HN 1.236 nan 8.290 nan 0.000 0.510 50 R N 0.000 120.498 120.500 -0.003 0.000 0.000 50 R HA 0.000 4.340 4.340 0.000 0.000 0.000 50 R CA 0.000 56.047 56.100 -0.089 0.000 0.000 50 R CB 0.000 30.208 30.300 -0.153 0.000 0.000 50 R HN 0.000 nan 8.270 nan 0.000 0.000