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 3mb2_1_L DATA FIRST_RESID 1 DATA SEQUENCE PMLEVFYSGD RPPDRTRKQA FAAEASAIFQ RVIGTPPGRL QLIIQIVSPE DATA SEQUENCE NTLA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.185 177.300 -0.192 0.000 1.155 1 P CA 0.000 63.029 63.100 -0.118 0.000 0.800 1 P CB 0.000 31.606 31.700 -0.156 0.000 0.726 2 M N 1.756 121.288 119.600 -0.114 0.000 2.465 2 M HA 0.579 5.059 4.480 0.001 0.000 0.316 2 M C -1.761 174.509 176.300 -0.049 0.000 1.121 2 M CA -0.934 54.310 55.300 -0.094 0.000 0.934 2 M CB 1.857 34.438 32.600 -0.032 0.000 1.692 2 M HN 0.432 nan 8.290 nan 0.000 0.444 3 L N 4.428 125.619 121.223 -0.052 0.000 2.372 3 L HA 0.508 4.848 4.340 0.001 0.000 0.273 3 L C -1.240 175.639 176.870 0.016 0.000 0.989 3 L CA -0.307 54.563 54.840 0.049 0.000 0.841 3 L CB 1.791 43.907 42.059 0.095 0.000 1.225 3 L HN 0.827 nan 8.230 nan 0.000 0.414 4 E N 3.287 123.490 120.200 0.005 0.000 2.197 4 E HA 0.444 4.794 4.350 0.001 0.000 0.281 4 E C -1.103 175.389 176.600 -0.180 0.000 0.995 4 E CA -0.561 55.749 56.400 -0.151 0.000 0.808 4 E CB 2.645 32.255 29.700 -0.150 0.000 1.093 4 E HN 0.275 nan 8.360 nan 0.000 0.394 5 V N 4.252 123.979 119.914 -0.311 0.000 2.448 5 V HA 0.367 4.487 4.120 0.001 0.000 0.295 5 V C -0.894 174.953 176.094 -0.412 0.000 1.025 5 V CA -0.774 61.395 62.300 -0.218 0.000 0.859 5 V CB 0.577 32.309 31.823 -0.152 0.000 0.988 5 V HN 0.532 nan 8.190 nan 0.000 0.431 6 F N 4.669 124.637 119.950 0.031 0.000 2.426 6 F HA 0.569 5.096 4.527 0.000 0.000 0.348 6 F C -0.438 175.399 175.800 0.062 0.000 1.124 6 F CA -0.616 57.408 58.000 0.039 0.000 1.008 6 F CB 1.248 40.258 39.000 0.016 0.000 1.139 6 F HN 0.514 nan 8.300 nan 0.000 0.452 7 Y N 2.227 122.581 120.300 0.090 0.000 2.376 7 Y HA 0.662 5.213 4.550 0.000 0.000 0.340 7 Y C -0.763 175.161 175.900 0.040 0.000 0.965 7 Y CA -0.689 57.428 58.100 0.029 0.000 1.078 7 Y CB 1.856 40.295 38.460 -0.035 0.000 1.193 7 Y HN 0.528 nan 8.280 nan 0.000 0.452 8 S N 3.588 118.868 115.700 -0.701 0.000 2.547 8 S HA 0.905 5.376 4.470 0.001 0.000 0.281 8 S C -0.666 173.453 174.600 -0.801 0.000 1.118 8 S CA 0.124 58.014 58.200 -0.516 0.000 0.947 8 S CB 1.183 64.259 63.200 -0.208 0.000 1.053 8 S HN 1.300 nan 8.310 nan 0.000 0.482 9 G N 1.915 110.472 108.800 -0.404 0.000 2.488 9 G HA2 0.338 4.298 3.960 0.001 0.000 0.301 9 G HA3 0.338 4.298 3.960 0.001 0.000 0.301 9 G C -0.486 174.430 174.900 0.025 0.000 1.339 9 G CA -0.265 44.721 45.100 -0.189 0.000 0.803 9 G HN 0.585 nan 8.290 nan 0.000 0.482 10 D N -1.245 119.185 120.400 0.049 0.000 2.323 10 D HA -0.039 4.601 4.640 0.001 0.000 0.209 10 D C 1.052 177.403 176.300 0.085 0.000 0.973 10 D CA 0.289 54.321 54.000 0.052 0.000 0.874 10 D CB 0.165 40.984 40.800 0.031 0.000 0.930 10 D HN 0.594 nan 8.370 nan 0.000 0.521 11 R N 1.076 121.660 120.500 0.139 0.000 2.477 11 R HA 0.425 4.766 4.340 0.001 0.000 0.285 11 R C -2.761 173.632 176.300 0.155 0.000 1.415 11 R CA -1.527 54.645 56.100 0.120 0.000 1.446 11 R CB 0.637 30.992 30.300 0.091 0.000 1.110 11 R HN -0.135 nan 8.270 nan 0.000 0.590 12 P HA 0.103 nan 4.420 nan 0.000 0.265 12 P C -2.171 175.049 177.300 -0.134 0.000 1.193 12 P CA -0.794 62.319 63.100 0.022 0.000 0.765 12 P CB 0.392 32.127 31.700 0.058 0.000 0.823 13 P HA 0.079 nan 4.420 nan 0.000 0.271 13 P C -0.183 177.042 177.300 -0.125 0.000 1.216 13 P CA 0.070 63.030 63.100 -0.233 0.000 0.771 13 P CB 0.393 31.890 31.700 -0.339 0.000 0.864 14 D N 1.828 122.180 120.400 -0.079 0.000 2.393 14 D HA 0.032 4.672 4.640 0.001 0.000 0.246 14 D C 1.297 177.570 176.300 -0.045 0.000 1.275 14 D CA -0.430 53.541 54.000 -0.049 0.000 0.979 14 D CB 0.466 41.247 40.800 -0.031 0.000 1.101 14 D HN 0.186 nan 8.370 nan 0.000 0.505 15 R N -1.036 119.448 120.500 -0.028 0.000 2.103 15 R HA -0.179 4.161 4.340 0.001 0.000 0.242 15 R C 2.196 178.489 176.300 -0.011 0.000 1.142 15 R CA 2.326 58.415 56.100 -0.019 0.000 0.960 15 R CB -0.914 29.379 30.300 -0.013 0.000 0.858 15 R HN 0.719 nan 8.270 nan 0.000 0.439 16 T N -0.852 113.695 114.554 -0.011 0.000 2.788 16 T HA -0.131 4.219 4.350 0.001 0.000 0.268 16 T C 1.828 176.530 174.700 0.003 0.000 1.044 16 T CA 1.379 63.477 62.100 -0.003 0.000 1.139 16 T CB -0.159 68.707 68.868 -0.003 0.000 0.867 16 T HN 0.345 nan 8.240 nan 0.000 0.454 17 R N 0.501 120.995 120.500 -0.010 0.000 2.075 17 R HA 0.058 4.398 4.340 0.001 0.000 0.232 17 R C 2.797 179.115 176.300 0.032 0.000 1.126 17 R CA 1.479 57.577 56.100 -0.004 0.000 0.963 17 R CB -0.122 30.148 30.300 -0.050 0.000 0.858 17 R HN 0.451 nan 8.270 nan 0.000 0.435 18 K N 0.591 121.000 120.400 0.015 0.000 2.097 18 K HA -0.143 4.177 4.320 0.001 0.000 0.205 18 K C 2.162 178.810 176.600 0.080 0.000 1.050 18 K CA 1.214 57.536 56.287 0.059 0.000 0.938 18 K CB 0.015 32.524 32.500 0.015 0.000 0.718 18 K HN 0.251 nan 8.250 nan 0.000 0.442 19 Q N 0.425 120.248 119.800 0.039 0.000 2.084 19 Q HA -0.144 4.197 4.340 0.001 0.000 0.202 19 Q C 2.233 178.250 176.000 0.029 0.000 0.978 19 Q CA 1.556 57.374 55.803 0.025 0.000 0.844 19 Q CB -0.234 28.510 28.738 0.009 0.000 0.898 19 Q HN 0.336 nan 8.270 nan 0.000 0.426 20 A N 0.631 123.478 122.820 0.046 0.000 1.877 20 A HA -0.199 4.121 4.320 0.001 0.000 0.216 20 A C 1.896 179.514 177.584 0.056 0.000 1.186 20 A CA 1.232 53.296 52.037 0.045 0.000 0.620 20 A CB -0.810 18.223 19.000 0.055 0.000 0.822 20 A HN 0.430 nan 8.150 nan 0.000 0.443 21 F N 0.909 120.852 119.950 -0.011 0.000 2.102 21 F HA -0.058 4.470 4.527 0.001 0.000 0.298 21 F C 2.551 178.355 175.800 0.007 0.000 1.105 21 F CA 1.146 59.145 58.000 -0.002 0.000 1.239 21 F CB -0.471 38.523 39.000 -0.010 0.000 0.991 21 F HN 0.250 nan 8.300 nan 0.000 0.474 22 A N 0.380 123.169 122.820 -0.051 0.000 1.877 22 A HA -0.092 4.229 4.320 0.001 0.000 0.216 22 A C 2.431 179.916 177.584 -0.165 0.000 1.186 22 A CA 1.952 53.914 52.037 -0.126 0.000 0.620 22 A CB -1.617 17.372 19.000 -0.018 0.000 0.822 22 A HN 0.495 nan 8.150 nan 0.000 0.443 23 A N -0.468 122.290 122.820 -0.104 0.000 1.908 23 A HA -0.192 4.128 4.320 0.001 0.000 0.218 23 A C 1.998 179.510 177.584 -0.120 0.000 1.181 23 A CA 1.694 53.679 52.037 -0.086 0.000 0.627 23 A CB -0.501 18.470 19.000 -0.048 0.000 0.818 23 A HN 0.593 nan 8.150 nan 0.000 0.445 24 E N -0.439 119.660 120.200 -0.169 0.000 2.072 24 E HA -0.094 4.256 4.350 0.001 0.000 0.191 24 E C 2.396 178.864 176.600 -0.221 0.000 0.985 24 E CA 0.928 57.229 56.400 -0.164 0.000 0.801 24 E CB -0.295 29.314 29.700 -0.151 0.000 0.750 24 E HN 0.594 nan 8.360 nan 0.000 0.452 25 A N 1.220 123.788 122.820 -0.421 0.000 1.902 25 A HA -0.183 4.138 4.320 0.001 0.000 0.217 25 A C 2.448 180.029 177.584 -0.006 0.000 1.181 25 A CA 1.750 53.611 52.037 -0.293 0.000 0.623 25 A CB -0.506 18.195 19.000 -0.497 0.000 0.818 25 A HN 0.121 nan 8.150 nan 0.000 0.443 26 S N -0.115 115.547 115.700 -0.063 0.000 2.353 26 S HA -0.112 4.358 4.470 0.001 0.000 0.222 26 S C 2.354 176.974 174.600 0.035 0.000 1.035 26 S CA 1.403 59.601 58.200 -0.003 0.000 1.025 26 S CB -0.614 62.561 63.200 -0.042 0.000 0.902 26 S HN 0.844 nan 8.310 nan 0.000 0.440 27 A N 0.941 123.755 122.820 -0.010 0.000 1.940 27 A HA -0.096 4.224 4.320 0.001 0.000 0.219 27 A C 2.083 179.669 177.584 0.004 0.000 1.176 27 A CA 1.349 53.382 52.037 -0.006 0.000 0.631 27 A CB -0.693 18.291 19.000 -0.025 0.000 0.814 27 A HN 0.502 nan 8.150 nan 0.000 0.446 28 I N -2.328 118.240 120.570 -0.004 0.000 2.233 28 I HA -0.168 4.003 4.170 0.001 0.000 0.243 28 I C 2.196 178.284 176.117 -0.048 0.000 1.093 28 I CA 1.072 62.342 61.300 -0.050 0.000 1.380 28 I CB -0.284 37.653 38.000 -0.105 0.000 1.067 28 I HN 0.317 nan 8.210 nan 0.000 0.413 29 F N 0.802 120.720 119.950 -0.053 0.000 2.134 29 F HA -0.284 4.243 4.527 0.000 0.000 0.299 29 F C 2.746 178.529 175.800 -0.029 0.000 1.097 29 F CA 1.810 59.789 58.000 -0.036 0.000 1.264 29 F CB -0.416 38.561 39.000 -0.038 0.000 1.001 29 F HN 0.110 nan 8.300 nan 0.000 0.479 30 Q N 0.483 120.369 119.800 0.143 0.000 2.084 30 Q HA -0.246 4.094 4.340 0.001 0.000 0.202 30 Q C 2.452 178.474 176.000 0.036 0.000 0.978 30 Q CA 1.689 57.535 55.803 0.072 0.000 0.844 30 Q CB -0.176 28.586 28.738 0.039 0.000 0.898 30 Q HN 0.341 nan 8.270 nan 0.000 0.426 31 R N -0.191 120.317 120.500 0.014 0.000 2.115 31 R HA -0.089 4.251 4.340 0.001 0.000 0.226 31 R C 2.131 178.421 176.300 -0.016 0.000 1.100 31 R CA 1.344 57.441 56.100 -0.006 0.000 0.980 31 R CB -0.025 30.264 30.300 -0.018 0.000 0.875 31 R HN 0.331 nan 8.270 nan 0.000 0.445 32 V N 0.533 120.427 119.914 -0.034 0.000 2.949 32 V HA 0.096 4.216 4.120 0.001 0.000 0.245 32 V C 1.463 177.543 176.094 -0.024 0.000 1.086 32 V CA 1.121 63.393 62.300 -0.047 0.000 1.097 32 V CB 0.194 31.962 31.823 -0.091 0.000 0.762 32 V HN 0.430 nan 8.190 nan 0.000 0.470 33 I N -2.474 118.098 120.570 0.005 0.000 4.147 33 I HA 0.680 4.851 4.170 0.001 0.000 0.329 33 I C 1.274 177.422 176.117 0.052 0.000 1.424 33 I CA 0.392 61.714 61.300 0.036 0.000 1.127 33 I CB 0.407 38.445 38.000 0.063 0.000 1.128 33 I HN 0.321 nan 8.210 nan 0.000 0.417 34 G N 1.720 110.549 108.800 0.047 0.000 2.160 34 G HA2 -0.256 3.705 3.960 0.001 0.000 0.251 34 G HA3 -0.256 3.705 3.960 0.001 0.000 0.251 34 G C 0.226 175.156 174.900 0.050 0.000 1.008 34 G CA 0.419 45.543 45.100 0.040 0.000 0.724 34 G HN 0.462 nan 8.290 nan 0.000 0.514 35 T N 2.678 117.283 114.554 0.085 0.000 2.829 35 T HA 0.386 4.736 4.350 0.001 0.000 0.293 35 T C -1.737 172.979 174.700 0.027 0.000 0.970 35 T CA -0.030 62.106 62.100 0.061 0.000 1.168 35 T CB 1.081 69.996 68.868 0.079 0.000 0.911 35 T HN 0.187 nan 8.240 nan 0.000 0.535 36 P HA 0.172 nan 4.420 nan 0.000 0.268 36 P C -2.365 174.928 177.300 -0.012 0.000 1.205 36 P CA -1.313 61.786 63.100 -0.001 0.000 0.771 36 P CB -0.300 31.396 31.700 -0.006 0.000 0.858 37 P HA 0.078 nan 4.420 nan 0.000 0.268 37 P C 0.980 178.262 177.300 -0.029 0.000 1.205 37 P CA 0.810 63.898 63.100 -0.020 0.000 0.771 37 P CB 0.246 31.937 31.700 -0.016 0.000 0.858 38 G N 2.863 111.639 108.800 -0.041 0.000 2.234 38 G HA2 -0.288 3.673 3.960 0.001 0.000 0.235 38 G HA3 -0.288 3.673 3.960 0.001 0.000 0.235 38 G C 1.103 175.969 174.900 -0.055 0.000 0.997 38 G CA -0.056 45.018 45.100 -0.043 0.000 0.623 38 G HN 0.538 nan 8.290 nan 0.000 0.514 39 R N -0.636 119.825 120.500 -0.065 0.000 2.290 39 R HA 0.351 4.692 4.340 0.001 0.000 0.197 39 R C 0.997 177.225 176.300 -0.121 0.000 0.913 39 R CA -0.083 55.971 56.100 -0.076 0.000 1.040 39 R CB 0.222 30.487 30.300 -0.058 0.000 0.992 39 R HN 0.375 nan 8.270 nan 0.000 0.500 40 L N 2.581 123.702 121.223 -0.170 0.000 2.513 40 L HA -0.020 4.321 4.340 0.001 0.000 0.272 40 L C -0.327 176.429 176.870 -0.190 0.000 1.187 40 L CA 0.565 55.241 54.840 -0.273 0.000 0.895 40 L CB 0.631 42.470 42.059 -0.367 0.000 1.147 40 L HN -0.002 nan 8.230 nan 0.000 0.483 41 Q N 5.714 125.405 119.800 -0.182 0.000 2.406 41 Q HA 0.278 4.618 4.340 0.001 0.000 0.242 41 Q C -0.821 175.112 176.000 -0.113 0.000 1.036 41 Q CA -0.343 55.390 55.803 -0.117 0.000 0.904 41 Q CB 1.046 29.730 28.738 -0.089 0.000 1.244 41 Q HN 0.572 nan 8.270 nan 0.000 0.478 42 L N 3.896 125.067 121.223 -0.087 0.000 2.309 42 L HA 0.546 4.886 4.340 0.001 0.000 0.282 42 L C -0.910 175.935 176.870 -0.042 0.000 1.036 42 L CA -0.205 54.604 54.840 -0.051 0.000 0.806 42 L CB 0.911 42.954 42.059 -0.027 0.000 1.220 42 L HN 0.499 nan 8.230 nan 0.000 0.429 43 I N 6.612 127.151 120.570 -0.052 0.000 2.503 43 I HA 0.319 4.490 4.170 0.001 0.000 0.282 43 I C -0.871 175.166 176.117 -0.134 0.000 1.059 43 I CA -0.454 60.795 61.300 -0.086 0.000 1.081 43 I CB 1.471 39.407 38.000 -0.106 0.000 1.210 43 I HN 0.397 nan 8.210 nan 0.000 0.450 44 I N 5.371 125.884 120.570 -0.096 0.000 2.365 44 I HA 0.301 4.471 4.170 0.001 0.000 0.291 44 I C 0.018 176.052 176.117 -0.138 0.000 1.004 44 I CA -0.154 61.075 61.300 -0.119 0.000 1.311 44 I CB 1.368 39.330 38.000 -0.063 0.000 1.401 44 I HN 0.670 nan 8.210 nan 0.000 0.491 45 Q N 6.231 125.914 119.800 -0.195 0.000 2.325 45 Q HA 0.463 4.803 4.340 0.001 0.000 0.270 45 Q C -1.054 174.972 176.000 0.044 0.000 1.020 45 Q CA -0.819 54.928 55.803 -0.094 0.000 0.785 45 Q CB 2.244 30.909 28.738 -0.120 0.000 1.259 45 Q HN 0.663 nan 8.270 nan 0.000 0.452 46 I N 2.595 123.208 120.570 0.071 0.000 2.312 46 I HA 0.469 4.640 4.170 0.001 0.000 0.290 46 I C -0.994 175.203 176.117 0.134 0.000 1.008 46 I CA -0.548 60.837 61.300 0.141 0.000 1.226 46 I CB 1.462 39.538 38.000 0.127 0.000 1.371 46 I HN 0.276 nan 8.210 nan 0.000 0.468 47 V N 6.347 126.350 119.914 0.149 0.000 2.398 47 V HA 0.680 4.800 4.120 0.001 0.000 0.286 47 V C 0.408 176.539 176.094 0.062 0.000 1.026 47 V CA 0.169 62.531 62.300 0.103 0.000 0.868 47 V CB 1.224 33.117 31.823 0.117 0.000 0.982 47 V HN 1.087 nan 8.190 nan 0.000 0.443 48 S N 5.933 121.662 115.700 0.049 0.000 2.579 48 S HA 0.376 4.846 4.470 0.001 0.000 0.275 48 S C -1.571 173.034 174.600 0.009 0.000 1.345 48 S CA -0.336 57.884 58.200 0.033 0.000 1.031 48 S CB 0.861 64.079 63.200 0.030 0.000 0.892 48 S HN 0.714 nan 8.310 nan 0.000 0.529 49 P HA -0.209 nan 4.420 nan 0.000 0.216 49 P C 1.451 178.743 177.300 -0.014 0.000 1.154 49 P CA 1.834 64.924 63.100 -0.016 0.000 0.865 49 P CB -0.142 31.551 31.700 -0.012 0.000 0.789 50 E N -1.230 118.967 120.200 -0.005 0.000 2.401 50 E HA -0.157 4.193 4.350 0.001 0.000 0.199 50 E C 0.774 177.370 176.600 -0.007 0.000 1.023 50 E CA 0.871 57.267 56.400 -0.006 0.000 0.859 50 E CB -0.685 29.015 29.700 -0.001 0.000 0.780 50 E HN 0.193 nan 8.360 nan 0.000 0.523 51 N N 0.279 118.975 118.700 -0.006 0.000 2.238 51 N HA 0.089 4.830 4.740 0.001 0.000 0.222 51 N C -0.669 174.829 175.510 -0.021 0.000 1.133 51 N CA 0.234 53.279 53.050 -0.007 0.000 0.854 51 N CB 1.372 39.863 38.487 0.007 0.000 1.041 51 N HN 0.109 nan 8.380 nan 0.000 0.510 52 T N -1.062 113.475 114.554 -0.028 0.000 2.716 52 T HA 0.364 4.714 4.350 0.001 0.000 0.286 52 T C 1.065 175.740 174.700 -0.042 0.000 1.052 52 T CA -0.571 61.504 62.100 -0.043 0.000 1.024 52 T CB 0.751 69.588 68.868 -0.052 0.000 1.349 52 T HN -0.195 nan 8.240 nan 0.000 0.525 53 L N 1.310 122.504 121.223 -0.049 0.000 2.131 53 L HA 0.194 4.535 4.340 0.001 0.000 0.210 53 L C 1.524 178.372 176.870 -0.037 0.000 1.092 53 L CA 1.487 56.302 54.840 -0.042 0.000 0.759 53 L CB -1.124 40.909 42.059 -0.044 0.000 0.903 53 L HN 1.030 nan 8.230 nan 0.000 0.435 54 A N 0.000 122.795 122.820 -0.042 0.000 2.254 54 A HA 0.000 4.320 4.320 0.001 0.000 0.244 54 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 54 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 54 A HN 0.000 nan 8.150 nan 0.000 0.486