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 3mud_1_D DATA FIRST_RESID -2 DATA SEQUENCE GASMDAIKKK MQMLKLDKEN ALDRAEQAEA DKXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXDFY FGKLRNIELI CQE 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -2 G C 0.000 174.900 174.900 -0.000 0.000 0.946 -2 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 -1 A N -0.007 122.813 122.820 -0.000 0.000 1.892 -1 A HA 0.012 4.332 4.320 -0.000 0.000 0.218 -1 A C 2.618 180.202 177.584 -0.000 0.000 1.188 -1 A CA 3.253 55.290 52.037 -0.000 0.000 0.631 -1 A CB -1.088 17.912 19.000 -0.000 0.000 0.822 -1 A HN 0.950 nan 8.150 nan 0.000 0.447 0 S N -0.917 114.782 115.700 -0.000 0.000 2.356 0 S HA -0.135 4.335 4.470 -0.000 0.000 0.223 0 S C 2.069 176.669 174.600 -0.000 0.000 1.032 0 S CA 1.782 59.981 58.200 -0.000 0.000 1.005 0 S CB -0.367 62.832 63.200 -0.000 0.000 0.867 0 S HN 0.565 nan 8.310 nan 0.000 0.449 1 M N 1.072 120.672 119.600 -0.000 0.000 2.117 1 M HA -0.136 4.344 4.480 -0.000 0.000 0.262 1 M C 1.577 177.877 176.300 -0.000 0.000 1.065 1 M CA 1.263 56.563 55.300 -0.000 0.000 1.114 1 M CB -0.459 32.141 32.600 -0.000 0.000 1.361 1 M HN 0.136 nan 8.290 nan 0.000 0.408 2 D N 0.433 120.833 120.400 -0.000 0.000 2.144 2 D HA -0.105 4.535 4.640 -0.000 0.000 0.199 2 D C 1.922 178.222 176.300 -0.000 0.000 0.984 2 D CA 1.606 55.606 54.000 -0.000 0.000 0.834 2 D CB -0.195 40.605 40.800 -0.000 0.000 0.955 2 D HN 0.359 nan 8.370 nan 0.000 0.465 3 A N 0.323 123.143 122.820 -0.000 0.000 1.968 3 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 3 A C 2.320 179.904 177.584 -0.001 0.000 1.169 3 A CA 0.564 52.601 52.037 -0.001 0.000 0.638 3 A CB -0.501 18.499 19.000 -0.000 0.000 0.812 3 A HN 0.176 nan 8.150 nan 0.000 0.446 4 I N -0.573 119.997 120.570 -0.001 0.000 2.252 4 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 4 I C 2.426 178.543 176.117 -0.001 0.000 1.102 4 I CA 1.372 62.672 61.300 -0.001 0.000 1.385 4 I CB -0.234 37.766 38.000 -0.001 0.000 1.064 4 I HN 0.256 nan 8.210 nan 0.000 0.414 5 K N 0.945 121.345 120.400 -0.001 0.000 2.026 5 K HA -0.258 4.062 4.320 -0.000 0.000 0.208 5 K C 2.122 178.722 176.600 -0.001 0.000 1.048 5 K CA 1.712 57.998 56.287 -0.001 0.000 0.929 5 K CB -0.177 32.323 32.500 -0.001 0.000 0.713 5 K HN 0.130 nan 8.250 nan 0.000 0.439 6 K N 1.883 122.283 120.400 -0.001 0.000 2.009 6 K HA -0.241 4.079 4.320 -0.000 0.000 0.210 6 K C 2.053 178.652 176.600 -0.001 0.000 1.049 6 K CA 1.891 58.178 56.287 -0.001 0.000 0.929 6 K CB -0.120 32.380 32.500 -0.001 0.000 0.714 6 K HN -0.157 nan 8.250 nan 0.000 0.440 7 K N 0.698 121.098 120.400 -0.001 0.000 2.044 7 K HA -0.174 4.146 4.320 -0.000 0.000 0.210 7 K C 2.179 178.779 176.600 -0.001 0.000 1.049 7 K CA 2.186 58.472 56.287 -0.001 0.000 0.927 7 K CB -0.367 32.132 32.500 -0.001 0.000 0.713 7 K HN 0.401 nan 8.250 nan 0.000 0.443 8 M N 0.258 119.857 119.600 -0.001 0.000 2.108 8 M HA -0.269 4.211 4.480 -0.000 0.000 0.261 8 M C 1.915 178.215 176.300 -0.001 0.000 1.066 8 M CA 1.774 57.074 55.300 -0.001 0.000 1.107 8 M CB -0.063 32.537 32.600 -0.001 0.000 1.356 8 M HN 0.236 nan 8.290 nan 0.000 0.406 9 Q N -0.378 119.422 119.800 -0.001 0.000 2.172 9 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 9 Q C 2.021 178.020 176.000 -0.001 0.000 0.964 9 Q CA 1.657 57.459 55.803 -0.001 0.000 0.855 9 Q CB -0.145 28.593 28.738 -0.001 0.000 0.918 9 Q HN 0.641 nan 8.270 nan 0.000 0.444 10 M N 0.206 119.805 119.600 -0.001 0.000 2.099 10 M HA -0.153 4.327 4.480 -0.000 0.000 0.262 10 M C 2.149 178.449 176.300 -0.001 0.000 1.067 10 M CA 1.352 56.652 55.300 -0.001 0.000 1.124 10 M CB -0.278 32.321 32.600 -0.001 0.000 1.353 10 M HN 0.178 nan 8.290 nan 0.000 0.410 11 L N 0.145 121.367 121.223 -0.001 0.000 2.012 11 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 11 L C 2.640 179.510 176.870 -0.001 0.000 1.073 11 L CA 1.454 56.293 54.840 -0.001 0.000 0.748 11 L CB -0.642 41.416 42.059 -0.001 0.000 0.891 11 L HN 0.308 nan 8.230 nan 0.000 0.431 12 K N 0.104 120.504 120.400 -0.001 0.000 2.009 12 K HA -0.251 4.069 4.320 -0.000 0.000 0.210 12 K C 2.147 178.746 176.600 -0.001 0.000 1.049 12 K CA 1.686 57.973 56.287 -0.001 0.000 0.929 12 K CB -0.160 32.340 32.500 -0.001 0.000 0.714 12 K HN 0.079 nan 8.250 nan 0.000 0.440 13 L N 1.521 122.743 121.223 -0.001 0.000 2.109 13 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 13 L C 1.420 178.289 176.870 -0.001 0.000 1.086 13 L CA 1.851 56.690 54.840 -0.001 0.000 0.760 13 L CB -0.417 41.642 42.059 -0.001 0.000 0.910 13 L HN 0.179 nan 8.230 nan 0.000 0.437 14 D N -0.290 120.109 120.400 -0.001 0.000 2.117 14 D HA -0.216 4.424 4.640 -0.000 0.000 0.197 14 D C 2.083 178.382 176.300 -0.001 0.000 0.987 14 D CA 1.305 55.305 54.000 -0.001 0.000 0.829 14 D CB -0.019 40.780 40.800 -0.001 0.000 0.961 14 D HN 0.401 nan 8.370 nan 0.000 0.460 15 K N 0.943 121.343 120.400 -0.001 0.000 2.025 15 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 15 K C 1.867 178.467 176.600 -0.001 0.000 1.049 15 K CA 1.174 57.460 56.287 -0.001 0.000 0.933 15 K CB 0.090 32.590 32.500 -0.001 0.000 0.714 15 K HN 0.039 nan 8.250 nan 0.000 0.438 16 E N 0.330 120.529 120.200 -0.001 0.000 2.085 16 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 16 E C 1.976 178.575 176.600 -0.001 0.000 0.994 16 E CA 1.254 57.653 56.400 -0.001 0.000 0.801 16 E CB -0.068 29.632 29.700 -0.001 0.000 0.743 16 E HN 0.332 nan 8.360 nan 0.000 0.453 17 N N 0.529 119.228 118.700 -0.001 0.000 2.120 17 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 17 N C 1.689 177.198 175.510 -0.000 0.000 1.024 17 N CA 1.296 54.345 53.050 -0.001 0.000 0.852 17 N CB -0.348 38.139 38.487 -0.001 0.000 1.003 17 N HN 0.144 nan 8.380 nan 0.000 0.424 18 A N 1.130 123.949 122.820 -0.000 0.000 1.902 18 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 18 A C 2.387 179.971 177.584 -0.000 0.000 1.181 18 A CA 0.940 52.977 52.037 -0.000 0.000 0.623 18 A CB -0.784 18.216 19.000 -0.001 0.000 0.818 18 A HN 0.228 nan 8.150 nan 0.000 0.443 19 L N -0.636 120.587 121.223 -0.000 0.000 2.131 19 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 19 L C 2.315 179.185 176.870 0.000 0.000 1.092 19 L CA 1.404 56.244 54.840 -0.000 0.000 0.759 19 L CB -0.474 41.584 42.059 -0.001 0.000 0.903 19 L HN 0.408 nan 8.230 nan 0.000 0.435 20 D N 0.004 120.404 120.400 0.000 0.000 2.117 20 D HA -0.207 4.433 4.640 -0.000 0.000 0.197 20 D C 2.284 178.585 176.300 0.001 0.000 0.987 20 D CA 1.051 55.051 54.000 -0.000 0.000 0.829 20 D CB 0.138 40.938 40.800 -0.001 0.000 0.961 20 D HN 0.202 nan 8.370 nan 0.000 0.460 21 R N 0.428 120.929 120.500 0.002 0.000 2.073 21 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 21 R C 2.256 178.559 176.300 0.006 0.000 1.134 21 R CA 1.403 57.505 56.100 0.004 0.000 0.952 21 R CB -0.220 30.082 30.300 0.003 0.000 0.850 21 R HN 0.055 nan 8.270 nan 0.000 0.433 22 A N 1.038 123.861 122.820 0.004 0.000 1.908 22 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 22 A C 1.919 179.508 177.584 0.007 0.000 1.181 22 A CA 1.742 53.782 52.037 0.004 0.000 0.627 22 A CB -0.444 18.557 19.000 0.001 0.000 0.818 22 A HN 0.519 nan 8.150 nan 0.000 0.445 23 E N -1.343 118.860 120.200 0.006 0.000 2.107 23 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 23 E C 2.270 178.877 176.600 0.012 0.000 0.982 23 E CA 1.222 57.627 56.400 0.008 0.000 0.809 23 E CB -0.093 29.609 29.700 0.004 0.000 0.756 23 E HN 0.653 nan 8.360 nan 0.000 0.459 24 Q N 0.789 120.595 119.800 0.010 0.000 2.079 24 Q HA -0.081 4.259 4.340 -0.000 0.000 0.200 24 Q C 1.886 177.903 176.000 0.028 0.000 0.974 24 Q CA 1.720 57.530 55.803 0.012 0.000 0.840 24 Q CB -0.268 28.474 28.738 0.006 0.000 0.898 24 Q HN 0.231 nan 8.270 nan 0.000 0.430 25 A N 0.244 123.081 122.820 0.029 0.000 1.902 25 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 25 A C 1.958 179.575 177.584 0.055 0.000 1.181 25 A CA 1.680 53.742 52.037 0.041 0.000 0.623 25 A CB -0.582 18.433 19.000 0.025 0.000 0.818 25 A HN 0.520 nan 8.150 nan 0.000 0.443 26 E N -0.392 119.831 120.200 0.038 0.000 2.106 26 E HA -0.057 4.292 4.350 -0.000 0.000 0.192 26 E C 2.284 178.922 176.600 0.064 0.000 0.984 26 E CA 0.813 57.235 56.400 0.037 0.000 0.806 26 E CB -0.239 29.471 29.700 0.016 0.000 0.750 26 E HN 0.625 nan 8.360 nan 0.000 0.458 27 A N 1.623 124.479 122.820 0.061 0.000 1.877 27 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 27 A C 1.693 179.355 177.584 0.130 0.000 1.186 27 A CA 1.794 53.875 52.037 0.073 0.000 0.620 27 A CB -0.396 18.622 19.000 0.031 0.000 0.822 27 A HN 0.095 nan 8.150 nan 0.000 0.443 28 D N 0.099 120.579 120.400 0.134 0.000 2.117 28 D HA -0.085 4.555 4.640 -0.000 0.000 0.197 28 D C 1.317 177.863 176.300 0.409 0.000 0.987 28 D CA 1.414 55.557 54.000 0.239 0.000 0.829 28 D CB -0.318 40.627 40.800 0.242 0.000 0.961 28 D HN 0.700 nan 8.370 nan 0.000 0.460 216 F N 1.208 121.217 119.950 0.098 0.000 2.134 216 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 216 F C 1.966 177.735 175.800 -0.052 0.000 1.097 216 F CA 1.687 59.674 58.000 -0.022 0.000 1.264 216 F CB -0.205 38.710 39.000 -0.140 0.000 1.001 216 F HN -0.016 nan 8.300 nan 0.000 0.479 217 Y N -1.525 118.860 120.300 0.142 0.000 2.242 217 Y HA -0.181 4.369 4.550 -0.000 0.000 0.291 217 Y C 2.283 178.198 175.900 0.025 0.000 1.137 217 Y CA 1.726 59.846 58.100 0.033 0.000 1.181 217 Y CB -0.989 37.545 38.460 0.125 0.000 0.989 217 Y HN 0.169 nan 8.280 nan 0.000 0.527 218 F N 0.254 120.272 119.950 0.114 0.000 2.186 218 F HA -0.044 4.483 4.527 0.000 0.000 0.299 218 F C 2.302 178.092 175.800 -0.016 0.000 1.090 218 F CA 1.507 59.535 58.000 0.047 0.000 1.307 218 F CB -0.582 38.451 39.000 0.055 0.000 1.019 218 F HN -0.028 nan 8.300 nan 0.000 0.489 219 G N -0.463 108.347 108.800 0.016 0.000 2.509 219 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.218 219 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.218 219 G C 1.688 176.459 174.900 -0.216 0.000 1.124 219 G CA 0.976 46.013 45.100 -0.106 0.000 0.776 219 G HN 0.510 nan 8.290 nan 0.000 0.547 220 K N 0.228 120.478 120.400 -0.250 0.000 2.128 220 K HA 0.387 4.707 4.320 -0.000 0.000 0.202 220 K C 2.238 178.728 176.600 -0.184 0.000 1.050 220 K CA 0.833 56.980 56.287 -0.233 0.000 0.966 220 K CB -0.619 31.727 32.500 -0.255 0.000 0.759 220 K HN 0.221 nan 8.250 nan 0.000 0.454 221 L N 0.732 121.837 121.223 -0.196 0.000 2.093 221 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 221 L C 3.185 179.892 176.870 -0.271 0.000 1.085 221 L CA 1.898 56.618 54.840 -0.201 0.000 0.755 221 L CB -0.368 41.584 42.059 -0.179 0.000 0.904 221 L HN 0.475 nan 8.230 nan 0.000 0.435 222 R N -0.693 119.561 120.500 -0.410 0.000 2.235 222 R HA -0.046 4.294 4.340 -0.000 0.000 0.213 222 R C 1.803 177.983 176.300 -0.200 0.000 1.059 222 R CA 1.555 57.441 56.100 -0.357 0.000 0.997 222 R CB -1.394 28.626 30.300 -0.467 0.000 0.884 222 R HN 0.426 nan 8.270 nan 0.000 0.462 223 N N -0.512 118.082 118.700 -0.177 0.000 2.439 223 N HA 0.101 4.841 4.740 -0.000 0.000 0.176 223 N C 1.914 177.365 175.510 -0.100 0.000 1.029 223 N CA 1.413 54.389 53.050 -0.123 0.000 0.886 223 N CB 0.215 38.628 38.487 -0.123 0.000 1.057 223 N HN 0.373 nan 8.380 nan 0.000 0.437 224 I N 0.120 120.626 120.570 -0.106 0.000 2.353 224 I HA -0.058 4.112 4.170 -0.000 0.000 0.248 224 I C 2.124 178.199 176.117 -0.070 0.000 1.119 224 I CA 1.734 62.987 61.300 -0.078 0.000 1.417 224 I CB -1.230 36.727 38.000 -0.072 0.000 1.078 224 I HN 0.164 nan 8.210 nan 0.000 0.421 225 E N -0.050 120.099 120.200 -0.085 0.000 2.274 225 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 225 E C 2.200 178.764 176.600 -0.061 0.000 0.996 225 E CA 1.040 57.398 56.400 -0.070 0.000 0.840 225 E CB -0.307 29.343 29.700 -0.082 0.000 0.772 225 E HN 0.821 nan 8.360 nan 0.000 0.491 226 L N 0.052 121.234 121.223 -0.068 0.000 2.109 226 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 226 L C 2.742 179.587 176.870 -0.042 0.000 1.086 226 L CA 1.535 56.343 54.840 -0.053 0.000 0.760 226 L CB -0.323 41.701 42.059 -0.058 0.000 0.910 226 L HN 0.372 nan 8.230 nan 0.000 0.437 227 I N -2.284 118.260 120.570 -0.044 0.000 2.439 227 I HA -0.261 3.909 4.170 -0.000 0.000 0.251 227 I C 2.484 178.583 176.117 -0.029 0.000 1.139 227 I CA 1.954 63.233 61.300 -0.035 0.000 1.438 227 I CB -1.754 36.224 38.000 -0.036 0.000 1.085 227 I HN 0.499 nan 8.210 nan 0.000 0.427 228 C N -0.494 118.787 119.300 -0.031 0.000 2.435 228 C HA 0.019 4.479 4.460 -0.000 0.000 0.279 228 C C 1.882 176.859 174.990 -0.022 0.000 1.321 228 C CA 0.969 59.972 59.018 -0.025 0.000 1.752 228 C CB -1.122 26.602 27.740 -0.027 0.000 1.959 228 C HN 0.752 nan 8.230 nan 0.000 0.500 229 Q N 0.942 120.728 119.800 -0.023 0.000 2.244 229 Q HA 0.429 4.769 4.340 -0.000 0.000 0.278 229 Q C 0.390 176.381 176.000 -0.016 0.000 1.093 229 Q CA 1.324 57.116 55.803 -0.019 0.000 0.916 229 Q CB -0.733 27.993 28.738 -0.021 0.000 1.159 229 Q HN 0.946 nan 8.270 nan 0.000 0.384 230 E N 0.000 120.192 120.200 -0.013 0.000 2.725 230 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 230 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 230 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 230 E HN 0.000 nan 8.360 nan 0.000 0.440