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 1f4m_1_E DATA FIRST_RESID 5 DATA SEQUENCE EKTILNMARF IRSQALTILE KANELDADEI ADIAESIHDH ADEIYRSALA DATA SEQUENCE RFG 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.536 176.600 -0.106 0.000 1.382 5 E CA 0.000 56.084 56.400 -0.527 0.000 0.976 5 E CB 0.000 29.023 29.700 -1.128 0.000 0.812 6 K N 1.268 121.623 120.400 -0.076 0.000 2.009 6 K HA -0.085 4.234 4.320 -0.001 0.000 0.210 6 K C 1.996 178.629 176.600 0.055 0.000 1.049 6 K CA 2.079 58.373 56.287 0.012 0.000 0.929 6 K CB -0.225 32.268 32.500 -0.011 0.000 0.714 6 K HN 0.022 nan 8.250 nan 0.000 0.440 7 T N 2.131 116.703 114.554 0.030 0.000 2.597 7 T HA -0.200 4.149 4.350 -0.001 0.000 0.267 7 T C 1.943 176.700 174.700 0.096 0.000 1.053 7 T CA 1.707 63.833 62.100 0.044 0.000 1.165 7 T CB -0.369 68.516 68.868 0.028 0.000 0.863 7 T HN 0.165 nan 8.240 nan 0.000 0.427 8 I N 0.443 121.101 120.570 0.147 0.000 2.163 8 I HA -0.178 3.991 4.170 -0.001 0.000 0.243 8 I C 2.381 178.635 176.117 0.229 0.000 1.085 8 I CA 1.351 62.778 61.300 0.211 0.000 1.347 8 I CB -0.484 37.735 38.000 0.365 0.000 1.044 8 I HN 0.200 nan 8.210 nan 0.000 0.408 9 L N 0.298 121.684 121.223 0.271 0.000 1.993 9 L HA -0.188 4.151 4.340 -0.001 0.000 0.206 9 L C 2.311 179.338 176.870 0.261 0.000 1.074 9 L CA 1.758 56.781 54.840 0.304 0.000 0.746 9 L CB -0.763 41.472 42.059 0.293 0.000 0.896 9 L HN 0.272 nan 8.230 nan 0.000 0.435 10 N N -0.579 118.223 118.700 0.170 0.000 2.043 10 N HA -0.216 4.523 4.740 -0.001 0.000 0.193 10 N C 1.907 177.475 175.510 0.096 0.000 1.037 10 N CA 1.287 54.404 53.050 0.112 0.000 0.851 10 N CB -0.095 38.424 38.487 0.052 0.000 1.027 10 N HN 0.227 nan 8.380 nan 0.000 0.422 11 M N 1.144 120.795 119.600 0.085 0.000 2.065 11 M HA -0.113 4.366 4.480 -0.001 0.000 0.259 11 M C 2.536 178.904 176.300 0.113 0.000 1.071 11 M CA 1.184 56.539 55.300 0.091 0.000 1.109 11 M CB -1.376 31.265 32.600 0.069 0.000 1.313 11 M HN 0.168 nan 8.290 nan 0.000 0.408 12 A N -0.022 122.859 122.820 0.102 0.000 1.917 12 A HA -0.241 4.079 4.320 -0.001 0.000 0.219 12 A C 2.364 179.923 177.584 -0.041 0.000 1.182 12 A CA 2.236 54.317 52.037 0.073 0.000 0.633 12 A CB -0.870 18.214 19.000 0.140 0.000 0.819 12 A HN 0.528 nan 8.150 nan 0.000 0.448 13 R N -2.032 118.384 120.500 -0.140 0.000 2.092 13 R HA -0.113 4.227 4.340 -0.001 0.000 0.231 13 R C 1.953 178.133 176.300 -0.200 0.000 1.119 13 R CA 1.690 57.500 56.100 -0.484 0.000 0.970 13 R CB -0.360 29.554 30.300 -0.644 0.000 0.864 13 R HN 0.528 nan 8.270 nan 0.000 0.440 14 F N 0.861 120.713 119.950 -0.162 0.000 2.293 14 F HA 0.034 4.561 4.527 -0.001 0.000 0.297 14 F C 1.818 177.574 175.800 -0.075 0.000 1.089 14 F CA 0.865 58.806 58.000 -0.099 0.000 1.377 14 F CB 0.100 39.068 39.000 -0.054 0.000 1.051 14 F HN -0.048 nan 8.300 nan 0.000 0.511 15 I N 0.025 120.628 120.570 0.056 0.000 2.567 15 I HA -0.274 3.896 4.170 -0.001 0.000 0.257 15 I C 2.263 178.319 176.117 -0.102 0.000 1.184 15 I CA 0.931 62.231 61.300 0.000 0.000 1.451 15 I CB -0.404 37.621 38.000 0.042 0.000 1.089 15 I HN 0.133 nan 8.210 nan 0.000 0.441 16 R N 0.703 121.103 120.500 -0.167 0.000 2.070 16 R HA -0.147 4.192 4.340 -0.001 0.000 0.233 16 R C 2.631 178.858 176.300 -0.122 0.000 1.137 16 R CA 1.964 57.954 56.100 -0.183 0.000 0.945 16 R CB -0.596 29.525 30.300 -0.299 0.000 0.845 16 R HN 0.439 nan 8.270 nan 0.000 0.430 17 S N 1.050 116.598 115.700 -0.253 0.000 2.383 17 S HA -0.215 4.254 4.470 -0.001 0.000 0.229 17 S C 1.997 176.427 174.600 -0.283 0.000 1.030 17 S CA 1.056 59.084 58.200 -0.287 0.000 1.002 17 S CB -0.299 62.630 63.200 -0.451 0.000 0.829 17 S HN 0.347 nan 8.310 nan 0.000 0.467 18 Q N 1.356 120.945 119.800 -0.351 0.000 2.020 18 Q HA 0.012 4.351 4.340 -0.001 0.000 0.202 18 Q C 2.717 178.665 176.000 -0.088 0.000 0.982 18 Q CA 1.488 57.167 55.803 -0.206 0.000 0.838 18 Q CB -0.596 28.067 28.738 -0.126 0.000 0.899 18 Q HN 0.754 nan 8.270 nan 0.000 0.423 19 A N 0.703 123.492 122.820 -0.051 0.000 1.902 19 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 19 A C 2.019 179.597 177.584 -0.009 0.000 1.181 19 A CA 1.137 53.172 52.037 -0.004 0.000 0.623 19 A CB -0.566 18.456 19.000 0.037 0.000 0.818 19 A HN 0.270 nan 8.150 nan 0.000 0.443 20 L N -0.213 121.006 121.223 -0.007 0.000 2.083 20 L HA -0.105 4.234 4.340 -0.001 0.000 0.209 20 L C 2.601 179.441 176.870 -0.049 0.000 1.083 20 L CA 2.425 57.247 54.840 -0.030 0.000 0.752 20 L CB -1.072 40.981 42.059 -0.011 0.000 0.899 20 L HN 0.396 nan 8.230 nan 0.000 0.433 21 T N -0.696 113.822 114.554 -0.060 0.000 2.867 21 T HA -0.118 4.231 4.350 -0.001 0.000 0.268 21 T C 1.988 176.667 174.700 -0.036 0.000 1.057 21 T CA 1.308 63.376 62.100 -0.053 0.000 1.136 21 T CB -0.158 68.672 68.868 -0.064 0.000 0.874 21 T HN 0.240 nan 8.240 nan 0.000 0.466 22 I N 0.595 121.147 120.570 -0.031 0.000 2.439 22 I HA -0.088 4.082 4.170 -0.001 0.000 0.251 22 I C 2.214 178.317 176.117 -0.022 0.000 1.139 22 I CA 0.582 61.871 61.300 -0.019 0.000 1.438 22 I CB -0.238 37.756 38.000 -0.010 0.000 1.085 22 I HN 0.198 nan 8.210 nan 0.000 0.427 23 L N 0.857 122.061 121.223 -0.031 0.000 2.017 23 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 23 L C 2.455 179.304 176.870 -0.036 0.000 1.073 23 L CA 1.937 56.753 54.840 -0.039 0.000 0.745 23 L CB -0.688 41.335 42.059 -0.060 0.000 0.894 23 L HN 0.123 nan 8.230 nan 0.000 0.432 24 E N 0.499 120.677 120.200 -0.036 0.000 2.005 24 E HA -0.260 4.089 4.350 -0.001 0.000 0.198 24 E C 2.129 178.715 176.600 -0.023 0.000 1.010 24 E CA 1.792 58.173 56.400 -0.031 0.000 0.825 24 E CB -0.469 29.213 29.700 -0.031 0.000 0.769 24 E HN 0.553 nan 8.360 nan 0.000 0.456 25 K N 0.650 121.038 120.400 -0.020 0.000 2.127 25 K HA -0.155 4.165 4.320 -0.001 0.000 0.208 25 K C 2.128 178.720 176.600 -0.013 0.000 1.047 25 K CA 1.406 57.684 56.287 -0.014 0.000 0.927 25 K CB -0.215 32.279 32.500 -0.012 0.000 0.716 25 K HN 0.098 nan 8.250 nan 0.000 0.450 26 A N 1.777 124.589 122.820 -0.015 0.000 1.929 26 A HA -0.126 4.193 4.320 -0.001 0.000 0.216 26 A C 1.831 179.406 177.584 -0.014 0.000 1.176 26 A CA 1.201 53.230 52.037 -0.013 0.000 0.628 26 A CB -0.286 18.706 19.000 -0.013 0.000 0.816 26 A HN 0.224 nan 8.150 nan 0.000 0.444 27 N N -0.013 118.676 118.700 -0.019 0.000 2.142 27 N HA -0.137 4.603 4.740 -0.001 0.000 0.186 27 N C 1.590 177.091 175.510 -0.015 0.000 1.023 27 N CA 1.392 54.430 53.050 -0.019 0.000 0.852 27 N CB -0.351 38.122 38.487 -0.024 0.000 0.998 27 N HN 0.639 nan 8.380 nan 0.000 0.424 28 E N 0.390 120.581 120.200 -0.015 0.000 2.204 28 E HA -0.051 4.299 4.350 -0.001 0.000 0.195 28 E C 1.358 177.952 176.600 -0.009 0.000 0.990 28 E CA 0.548 56.941 56.400 -0.012 0.000 0.821 28 E CB 0.098 29.791 29.700 -0.011 0.000 0.750 28 E HN 0.318 nan 8.360 nan 0.000 0.477 29 L N -0.232 120.985 121.223 -0.009 0.000 2.640 29 L HA 0.094 4.433 4.340 -0.001 0.000 0.230 29 L C -0.302 176.563 176.870 -0.007 0.000 1.123 29 L CA -0.132 54.704 54.840 -0.007 0.000 0.900 29 L CB 0.221 42.276 42.059 -0.006 0.000 1.146 29 L HN -0.008 nan 8.230 nan 0.000 0.484 30 D N 0.834 121.228 120.400 -0.009 0.000 2.716 30 D HA -0.172 4.467 4.640 -0.001 0.000 0.239 30 D C 0.343 176.638 176.300 -0.008 0.000 1.125 30 D CA 0.822 54.816 54.000 -0.009 0.000 0.681 30 D CB -0.394 40.401 40.800 -0.008 0.000 1.070 30 D HN 0.353 nan 8.370 nan 0.000 0.432 31 A N 0.640 123.455 122.820 -0.008 0.000 3.094 31 A HA 0.246 4.566 4.320 -0.001 0.000 0.288 31 A C 1.381 178.960 177.584 -0.008 0.000 1.519 31 A CA -0.491 51.542 52.037 -0.007 0.000 1.227 31 A CB 0.360 19.357 19.000 -0.005 0.000 1.175 31 A HN 0.177 nan 8.150 nan 0.000 0.568 32 D N 1.130 121.525 120.400 -0.008 0.000 2.127 32 D HA -0.230 4.409 4.640 -0.001 0.000 0.190 32 D C 1.508 177.804 176.300 -0.008 0.000 1.000 32 D CA 2.045 56.039 54.000 -0.009 0.000 0.839 32 D CB 0.056 40.851 40.800 -0.008 0.000 0.955 32 D HN 0.771 nan 8.370 nan 0.000 0.446 33 E N 0.329 120.527 120.200 -0.004 0.000 2.097 33 E HA -0.159 4.190 4.350 -0.001 0.000 0.196 33 E C 2.464 179.064 176.600 -0.000 0.000 1.000 33 E CA 0.624 57.024 56.400 -0.001 0.000 0.804 33 E CB -0.108 29.593 29.700 0.001 0.000 0.740 33 E HN 0.362 nan 8.360 nan 0.000 0.454 34 I N 0.900 121.469 120.570 -0.001 0.000 2.252 34 I HA -0.209 3.960 4.170 -0.001 0.000 0.245 34 I C 2.532 178.646 176.117 -0.004 0.000 1.102 34 I CA 0.757 62.057 61.300 0.000 0.000 1.385 34 I CB -0.278 37.722 38.000 -0.000 0.000 1.064 34 I HN 0.069 nan 8.210 nan 0.000 0.414 35 A N 0.113 122.927 122.820 -0.010 0.000 2.019 35 A HA -0.271 4.049 4.320 -0.001 0.000 0.219 35 A C 1.912 179.483 177.584 -0.022 0.000 1.164 35 A CA 2.135 54.161 52.037 -0.019 0.000 0.644 35 A CB -0.603 18.384 19.000 -0.023 0.000 0.805 35 A HN 0.385 nan 8.150 nan 0.000 0.449 36 D N -0.373 120.018 120.400 -0.015 0.000 2.149 36 D HA -0.036 4.604 4.640 -0.001 0.000 0.201 36 D C 1.699 177.993 176.300 -0.011 0.000 0.972 36 D CA 1.006 54.996 54.000 -0.016 0.000 0.835 36 D CB -0.105 40.689 40.800 -0.009 0.000 0.966 36 D HN 0.501 nan 8.370 nan 0.000 0.476 37 I N 0.008 120.578 120.570 0.001 0.000 2.617 37 I HA -0.066 4.103 4.170 -0.001 0.000 0.256 37 I C 2.289 178.415 176.117 0.015 0.000 1.167 37 I CA 0.531 61.840 61.300 0.015 0.000 1.469 37 I CB -0.166 37.849 38.000 0.024 0.000 1.098 37 I HN -0.007 nan 8.210 nan 0.000 0.436 38 A N 0.736 123.558 122.820 0.004 0.000 1.969 38 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 38 A C 2.213 179.800 177.584 0.005 0.000 1.169 38 A CA 1.810 53.851 52.037 0.006 0.000 0.635 38 A CB -0.385 18.610 19.000 -0.008 0.000 0.810 38 A HN 0.368 nan 8.150 nan 0.000 0.445 39 E N 0.013 120.198 120.200 -0.026 0.000 2.028 39 E HA -0.127 4.222 4.350 -0.001 0.000 0.191 39 E C 2.252 178.829 176.600 -0.037 0.000 0.988 39 E CA 1.500 57.871 56.400 -0.049 0.000 0.799 39 E CB -0.471 29.184 29.700 -0.075 0.000 0.755 39 E HN 0.436 nan 8.360 nan 0.000 0.447 40 S N -0.521 115.133 115.700 -0.077 0.000 2.374 40 S HA -0.153 4.316 4.470 -0.001 0.000 0.227 40 S C 1.999 176.477 174.600 -0.204 0.000 1.037 40 S CA 1.481 59.551 58.200 -0.216 0.000 1.024 40 S CB -0.447 62.692 63.200 -0.100 0.000 0.861 40 S HN 0.384 nan 8.310 nan 0.000 0.456 41 I N 1.138 121.714 120.570 0.009 0.000 2.286 41 I HA -0.184 3.985 4.170 -0.001 0.000 0.248 41 I C 2.612 178.765 176.117 0.060 0.000 1.115 41 I CA 1.670 63.020 61.300 0.083 0.000 1.392 41 I CB -0.594 37.452 38.000 0.076 0.000 1.065 41 I HN 0.520 nan 8.210 nan 0.000 0.418 42 H N 1.316 120.353 119.070 -0.055 0.000 2.357 42 H HA -0.162 4.393 4.556 -0.001 0.000 0.301 42 H C 1.497 176.790 175.328 -0.059 0.000 1.082 42 H CA 1.768 57.782 56.048 -0.057 0.000 1.342 42 H CB 0.024 29.746 29.762 -0.066 0.000 1.389 42 H HN 0.313 nan 8.280 nan 0.000 0.511 43 D N 0.025 120.457 120.400 0.054 0.000 2.123 43 D HA -0.105 4.534 4.640 -0.001 0.000 0.200 43 D C 2.241 178.505 176.300 -0.059 0.000 0.976 43 D CA 0.731 54.716 54.000 -0.025 0.000 0.831 43 D CB -0.335 40.413 40.800 -0.086 0.000 0.974 43 D HN 0.518 nan 8.370 nan 0.000 0.469 44 H N 0.998 120.077 119.070 0.015 0.000 2.353 44 H HA 0.039 4.594 4.556 -0.001 0.000 0.300 44 H C 2.136 177.457 175.328 -0.012 0.000 1.090 44 H CA 1.211 57.261 56.048 0.004 0.000 1.327 44 H CB -0.471 29.297 29.762 0.011 0.000 1.383 44 H HN 0.092 nan 8.280 nan 0.000 0.508 45 A N 0.955 123.826 122.820 0.084 0.000 1.902 45 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 45 A C 2.252 179.831 177.584 -0.008 0.000 1.181 45 A CA 1.945 53.993 52.037 0.018 0.000 0.623 45 A CB -0.493 18.483 19.000 -0.039 0.000 0.818 45 A HN 0.339 nan 8.150 nan 0.000 0.443 46 D N -0.710 119.636 120.400 -0.091 0.000 2.178 46 D HA -0.149 4.491 4.640 -0.001 0.000 0.201 46 D C 1.865 178.200 176.300 0.058 0.000 0.980 46 D CA 1.410 55.380 54.000 -0.050 0.000 0.842 46 D CB -0.093 40.606 40.800 -0.169 0.000 0.948 46 D HN 0.509 nan 8.370 nan 0.000 0.472 47 E N 0.023 120.251 120.200 0.047 0.000 2.051 47 E HA -0.100 4.249 4.350 -0.001 0.000 0.192 47 E C 2.219 178.847 176.600 0.047 0.000 0.991 47 E CA 0.996 57.429 56.400 0.054 0.000 0.799 47 E CB -0.302 29.449 29.700 0.085 0.000 0.748 47 E HN 0.372 nan 8.360 nan 0.000 0.449 48 I N -0.072 120.536 120.570 0.062 0.000 2.179 48 I HA -0.274 3.896 4.170 -0.001 0.000 0.242 48 I C 2.130 178.296 176.117 0.081 0.000 1.088 48 I CA 1.298 62.628 61.300 0.050 0.000 1.357 48 I CB -0.482 37.556 38.000 0.064 0.000 1.051 48 I HN 0.227 nan 8.210 nan 0.000 0.409 49 Y N 2.236 122.517 120.300 -0.032 0.000 2.053 49 Y HA -0.294 4.256 4.550 -0.001 0.000 0.277 49 Y C 2.788 178.664 175.900 -0.039 0.000 1.159 49 Y CA 1.648 59.733 58.100 -0.025 0.000 1.125 49 Y CB -0.530 37.914 38.460 -0.026 0.000 0.969 49 Y HN -0.014 nan 8.280 nan 0.000 0.492 50 R N -0.497 119.985 120.500 -0.030 0.000 2.097 50 R HA -0.193 4.146 4.340 -0.001 0.000 0.236 50 R C 2.434 178.642 176.300 -0.154 0.000 1.135 50 R CA 1.978 57.995 56.100 -0.139 0.000 0.934 50 R CB -0.920 29.352 30.300 -0.047 0.000 0.846 50 R HN 0.245 nan 8.270 nan 0.000 0.431 51 S N 0.557 116.192 115.700 -0.109 0.000 2.407 51 S HA -0.220 4.249 4.470 -0.001 0.000 0.235 51 S C 2.008 176.457 174.600 -0.252 0.000 1.036 51 S CA 1.397 59.511 58.200 -0.144 0.000 1.013 51 S CB -0.242 62.891 63.200 -0.112 0.000 0.820 51 S HN 0.529 nan 8.310 nan 0.000 0.476 52 A N 1.054 123.712 122.820 -0.271 0.000 1.872 52 A HA 0.121 4.440 4.320 -0.001 0.000 0.214 52 A C 2.093 179.483 177.584 -0.324 0.000 1.187 52 A CA 0.874 52.650 52.037 -0.436 0.000 0.614 52 A CB -0.606 18.278 19.000 -0.192 0.000 0.826 52 A HN 0.441 nan 8.150 nan 0.000 0.442 53 L N -0.721 120.352 121.223 -0.249 0.000 2.131 53 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 53 L C 3.013 179.808 176.870 -0.124 0.000 1.092 53 L CA 0.958 55.685 54.840 -0.188 0.000 0.759 53 L CB -0.383 41.475 42.059 -0.334 0.000 0.903 53 L HN 0.465 nan 8.230 nan 0.000 0.435 54 A N -0.577 122.151 122.820 -0.153 0.000 1.874 54 A HA -0.148 4.171 4.320 -0.001 0.000 0.214 54 A C 2.436 179.966 177.584 -0.091 0.000 1.189 54 A CA 0.971 52.945 52.037 -0.106 0.000 0.615 54 A CB -0.357 18.580 19.000 -0.104 0.000 0.830 54 A HN 0.170 nan 8.150 nan 0.000 0.443 55 R N -0.837 119.561 120.500 -0.170 0.000 2.119 55 R HA 0.091 4.430 4.340 -0.001 0.000 0.222 55 R C 1.409 177.715 176.300 0.011 0.000 1.088 55 R CA 1.194 57.199 56.100 -0.158 0.000 0.984 55 R CB -0.539 29.564 30.300 -0.328 0.000 0.884 55 R HN 0.649 nan 8.270 nan 0.000 0.447 56 F N -0.289 119.644 119.950 -0.029 0.000 2.754 56 F HA 0.195 4.722 4.527 -0.001 0.000 0.297 56 F C 1.390 177.174 175.800 -0.026 0.000 1.122 56 F CA 0.004 57.990 58.000 -0.022 0.000 1.400 56 F CB 0.396 39.385 39.000 -0.019 0.000 1.117 56 F HN 0.215 nan 8.300 nan 0.000 0.587 57 G N 0.000 108.879 108.800 0.131 0.000 0.000 57 G HA2 0.000 3.959 3.960 -0.001 0.000 0.000 57 G HA3 0.000 3.959 3.960 -0.001 0.000 0.000 57 G CA 0.000 45.137 45.100 0.062 0.000 0.000 57 G HN 0.000 nan 8.290 nan 0.000 0.000