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 1lpv_1_A DATA FIRST_RESID 1 DATA SEQUENCE SISPRTPPNC ARCRNHGLKI TLKGHKRYCK FRYCTCEKCR LTADRQRVMA DATA SEQUENCE LQ 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 S HA 0.000 4.476 4.470 0.010 0.000 0.327 1 S C 0.000 174.605 174.600 0.008 0.000 1.055 1 S CA 0.000 58.206 58.200 0.009 0.000 1.107 1 S CB 0.000 63.206 63.200 0.010 0.000 0.593 2 I N 2.233 122.808 120.570 0.009 0.000 4.009 2 I HA 0.250 4.424 4.170 0.007 0.000 0.331 2 I C -1.411 174.711 176.117 0.009 0.000 1.462 2 I CA 0.790 62.095 61.300 0.008 0.000 1.117 2 I CB 0.921 38.926 38.000 0.008 0.000 1.091 2 I HN 0.173 8.389 8.210 0.010 0.000 0.410 3 S N 0.450 116.156 115.700 0.010 0.000 2.235 3 S HA 0.271 4.746 4.470 0.009 0.000 0.152 3 S C -1.380 173.226 174.600 0.010 0.000 1.649 3 S CA -1.702 56.505 58.200 0.010 0.000 1.277 3 S CB 0.895 64.103 63.200 0.013 0.000 1.299 3 S HN -0.573 7.682 8.310 0.010 0.061 0.388 4 P HA -0.033 4.392 4.420 0.008 0.000 0.237 4 P C -0.225 177.079 177.300 0.007 0.000 1.178 4 P CA 0.458 63.563 63.100 0.007 0.000 0.766 4 P CB 0.264 31.968 31.700 0.006 0.000 0.876 5 R N 0.677 121.181 120.500 0.007 0.000 3.570 5 R HA 0.190 4.532 4.340 0.005 0.000 0.233 5 R C -0.758 175.546 176.300 0.008 0.000 1.492 5 R CA -0.761 55.343 56.100 0.006 0.000 1.504 5 R CB -1.313 28.991 30.300 0.005 0.000 1.314 5 R HN -0.092 8.117 8.270 0.007 0.066 0.687 6 T N 3.111 117.670 114.554 0.009 0.000 2.904 6 T HA 0.111 4.469 4.350 0.014 0.000 0.290 6 T C -1.525 173.181 174.700 0.009 0.000 1.018 6 T CA -2.286 59.821 62.100 0.012 0.000 1.075 6 T CB 0.679 69.555 68.868 0.014 0.000 0.986 6 T HN -0.506 7.701 8.240 0.008 0.038 0.523 7 P HA 0.249 4.671 4.420 0.004 0.000 0.275 7 P C -2.548 174.754 177.300 0.002 0.000 1.227 7 P CA -1.793 61.311 63.100 0.007 0.000 0.781 7 P CB -0.233 31.474 31.700 0.012 0.000 0.906 8 P HA -0.004 4.407 4.420 -0.014 0.000 0.275 8 P C -0.908 176.379 177.300 -0.022 0.000 1.227 8 P CA -0.276 62.816 63.100 -0.014 0.000 0.781 8 P CB 0.397 32.087 31.700 -0.016 0.000 0.906 9 N N 0.222 118.900 118.700 -0.037 0.000 5.240 9 N HA -0.554 4.249 4.740 -0.094 -0.120 0.362 9 N C -1.635 173.851 175.510 -0.041 0.000 1.162 9 N CA 0.709 53.722 53.050 -0.062 0.000 2.721 9 N CB -0.534 37.917 38.487 -0.061 0.000 0.515 9 N HN 0.040 8.397 8.380 -0.037 0.000 0.779 10 C N 1.054 120.316 119.300 -0.064 0.000 2.452 10 C HA 0.128 4.631 4.460 0.071 0.000 0.379 10 C C 0.784 175.789 174.990 0.024 0.000 1.275 10 C CA -0.649 58.390 59.018 0.035 0.000 2.056 10 C CB 0.834 28.647 27.740 0.121 0.000 2.506 10 C HN 0.370 8.514 8.230 -0.143 0.000 0.560 11 A N 7.611 130.454 122.820 0.038 0.000 2.081 11 A HA -0.045 4.265 4.320 -0.017 0.000 0.214 11 A C 1.404 178.997 177.584 0.016 0.000 1.158 11 A CA 2.396 54.439 52.037 0.010 0.000 0.724 11 A CB -0.011 18.997 19.000 0.014 0.000 0.826 11 A HN 0.584 8.768 8.150 0.056 0.000 0.463 12 R N -1.688 118.853 120.500 0.069 0.000 2.083 12 R HA -0.248 4.155 4.340 0.104 0.000 0.237 12 R C 1.060 177.378 176.300 0.030 0.000 1.137 12 R CA 3.138 59.301 56.100 0.106 0.000 0.951 12 R CB -0.106 30.287 30.300 0.155 0.000 0.851 12 R HN -0.263 8.064 8.270 0.095 0.000 0.434 13 C N -5.248 114.046 119.300 -0.010 0.000 2.495 13 C HA 0.144 3.634 4.460 -1.616 0.000 0.275 13 C C 1.991 176.675 174.990 -0.510 0.000 1.392 13 C CA -0.294 58.421 59.018 -0.505 0.000 1.766 13 C CB -0.382 27.449 27.740 0.152 0.000 1.933 13 C HN -0.649 7.658 8.230 0.127 0.000 0.519 14 R N 2.045 122.415 120.500 -0.216 0.000 2.148 14 R HA -0.198 4.313 4.340 -0.162 -0.268 0.227 14 R C 2.803 178.983 176.300 -0.200 0.000 1.103 14 R CA 1.693 57.690 56.100 -0.172 0.000 0.983 14 R CB -1.658 28.583 30.300 -0.098 0.000 0.874 14 R HN -0.531 7.570 8.270 -0.120 0.097 0.451 15 N N -1.136 117.440 118.700 -0.207 0.000 2.184 15 N HA -0.301 4.317 4.740 -0.204 0.000 0.190 15 N C 0.140 175.376 175.510 -0.456 0.000 1.011 15 N CA 3.130 56.022 53.050 -0.263 0.000 0.867 15 N CB -0.504 37.879 38.487 -0.173 0.000 0.993 15 N HN -0.663 7.584 8.380 -0.176 0.027 0.433 16 H N -5.416 113.422 119.070 -0.386 0.000 2.648 16 H HA 0.083 4.580 4.556 -0.098 0.000 0.265 16 H C 0.527 175.760 175.328 -0.159 0.000 0.961 16 H CA 0.104 56.011 56.048 -0.234 0.000 1.185 16 H CB 1.596 31.170 29.762 -0.313 0.000 1.449 16 H HN -0.626 7.432 8.280 -0.328 0.025 0.523 17 G N -0.626 108.111 108.800 -0.104 0.000 2.186 17 G HA2 -0.339 3.582 3.960 -0.064 0.000 0.130 17 G HA3 -0.339 3.612 3.960 -0.015 0.000 0.130 17 G C -1.452 173.421 174.900 -0.046 0.000 1.031 17 G CA -0.220 44.847 45.100 -0.054 0.000 0.697 17 G HN -0.046 7.925 8.290 -0.185 0.208 0.494 18 L N 0.057 121.216 121.223 -0.106 0.000 2.344 18 L HA 0.283 4.629 4.340 0.010 0.000 0.272 18 L C -1.340 175.494 176.870 -0.061 0.000 1.035 18 L CA -0.937 53.874 54.840 -0.049 0.000 0.807 18 L CB 1.888 43.910 42.059 -0.062 0.000 1.237 18 L HN -0.367 7.667 8.230 -0.191 0.081 0.442 19 K N 3.019 123.391 120.400 -0.047 0.000 2.764 19 K HA 0.137 4.405 4.320 -0.087 0.000 0.239 19 K C -1.091 175.448 176.600 -0.100 0.000 1.048 19 K CA 0.080 56.323 56.287 -0.073 0.000 1.057 19 K CB -0.013 32.456 32.500 -0.051 0.000 1.251 19 K HN 0.271 8.508 8.250 -0.021 0.000 0.524 20 I N 0.749 121.207 120.570 -0.188 0.000 3.956 20 I HA 0.138 4.215 4.170 -0.154 0.000 0.333 20 I C -0.441 175.539 176.117 -0.227 0.000 1.302 20 I CA -0.100 61.048 61.300 -0.254 0.000 1.122 20 I CB 0.933 38.605 38.000 -0.546 0.000 1.013 20 I HN 0.700 8.777 8.210 -0.221 0.000 0.405 21 T N -0.801 113.648 114.554 -0.175 0.000 5.979 21 T HA -0.328 4.023 4.350 -0.081 -0.050 0.273 21 T C 0.477 175.115 174.700 -0.103 0.000 2.195 21 T CA 0.908 62.941 62.100 -0.111 0.000 3.693 21 T CB -0.856 67.960 68.868 -0.086 0.000 0.944 21 T HN -0.045 8.044 8.240 -0.164 0.052 1.117 22 L N -4.482 116.632 121.223 -0.182 0.000 4.491 22 L HA -0.448 3.864 4.340 -0.046 0.000 0.433 22 L C -2.071 174.822 176.870 0.038 0.000 1.135 22 L CA 1.482 56.294 54.840 -0.048 0.000 0.971 22 L CB -0.857 41.210 42.059 0.013 0.000 1.949 22 L HN 0.132 8.064 8.230 -0.332 0.099 0.953 23 K N 0.746 121.140 120.400 -0.010 0.000 2.349 23 K HA -0.051 4.284 4.320 0.025 0.000 0.289 23 K C 0.476 177.102 176.600 0.043 0.000 1.064 23 K CA 0.538 56.833 56.287 0.012 0.000 0.947 23 K CB -0.355 32.131 32.500 -0.024 0.000 1.007 23 K HN -0.789 7.347 8.250 -0.067 0.074 0.478 24 G N 5.694 114.543 108.800 0.082 0.000 2.372 24 G HA2 -0.314 3.736 3.960 0.149 0.000 0.290 24 G HA3 -0.314 3.676 3.960 0.050 0.000 0.290 24 G C -1.193 173.838 174.900 0.218 0.000 0.965 24 G CA 1.032 46.202 45.100 0.117 0.000 1.263 24 G HN 0.440 8.776 8.290 0.077 0.000 0.498 25 H N 0.690 119.868 119.070 0.180 0.000 5.214 25 H HA -0.026 4.761 4.556 0.385 0.000 0.090 25 H C 1.064 176.554 175.328 0.269 0.000 1.307 25 H CA -0.096 56.121 56.048 0.282 0.000 0.450 25 H CB 1.815 31.646 29.762 0.116 0.000 1.651 25 H HN -0.514 7.949 8.280 0.304 0.000 0.136 26 K N -0.759 119.569 120.400 -0.119 0.000 6.999 26 K HA -0.508 3.701 4.320 -0.184 0.000 0.344 26 K C 1.844 178.199 176.600 -0.409 0.000 0.603 26 K CA 3.434 59.589 56.287 -0.220 0.000 1.181 26 K CB -1.115 31.362 32.500 -0.038 0.000 0.790 26 K HN 0.368 8.740 8.250 0.203 0.000 0.953 27 R N -0.442 119.856 120.500 -0.337 0.000 2.185 27 R HA -0.342 3.710 4.340 -0.481 0.000 0.247 27 R C 1.440 177.372 176.300 -0.612 0.000 1.159 27 R CA 2.837 58.641 56.100 -0.494 0.000 0.988 27 R CB -0.245 29.755 30.300 -0.501 0.000 0.871 27 R HN 0.111 8.258 8.270 -0.204 0.000 0.458 28 Y N -4.540 115.544 120.300 -0.360 0.000 2.511 28 Y HA -0.067 4.384 4.550 -0.166 0.000 0.279 28 Y C -0.077 175.568 175.900 -0.425 0.000 1.157 28 Y CA 0.505 58.438 58.100 -0.277 0.000 1.300 28 Y CB -0.107 38.315 38.460 -0.063 0.000 1.052 28 Y HN -0.379 7.520 8.280 -0.302 0.199 0.529 29 C N 2.221 121.105 119.300 -0.693 0.000 2.619 29 C HA -0.128 4.327 4.460 -0.007 0.000 0.389 29 C C 1.400 176.298 174.990 -0.154 0.000 1.314 29 C CA 0.445 59.245 59.018 -0.363 0.000 1.678 29 C CB -0.818 26.726 27.740 -0.327 0.000 2.398 29 C HN 0.889 8.427 8.230 -0.774 0.227 0.582 30 K N 9.476 129.835 120.400 -0.069 0.000 2.286 30 K HA -0.271 3.843 4.320 -0.343 0.000 0.203 30 K C 0.062 176.217 176.600 -0.742 0.000 1.045 30 K CA 2.750 58.764 56.287 -0.455 0.000 0.935 30 K CB -0.250 31.878 32.500 -0.620 0.000 0.737 30 K HN 0.672 9.019 8.250 0.162 0.000 0.460 31 F N -4.098 115.773 119.950 -0.132 0.000 2.664 31 F HA 0.205 4.645 4.527 -0.145 0.000 0.303 31 F C 1.134 176.852 175.800 -0.137 0.000 1.092 31 F CA -0.759 57.166 58.000 -0.124 0.000 1.305 31 F CB 0.136 39.097 39.000 -0.065 0.000 1.054 31 F HN -0.761 7.650 8.300 0.271 0.051 0.565 32 R N 1.759 122.145 120.500 -0.190 0.000 2.185 32 R HA -0.331 3.849 4.340 -0.267 0.000 0.247 32 R C -0.419 175.631 176.300 -0.416 0.000 1.159 32 R CA 2.873 58.700 56.100 -0.455 0.000 0.988 32 R CB -0.785 28.991 30.300 -0.873 0.000 0.871 32 R HN 0.850 8.735 8.270 -0.243 0.239 0.458 33 Y N -6.024 114.269 120.300 -0.013 0.000 2.626 33 Y HA 0.190 4.743 4.550 0.006 0.000 0.248 33 Y C -0.702 175.207 175.900 0.015 0.000 1.147 33 Y CA -3.113 54.983 58.100 -0.007 0.000 1.219 33 Y CB -0.630 37.807 38.460 -0.039 0.000 1.279 33 Y HN -0.670 7.463 8.280 -0.179 0.040 0.541 34 C N 2.635 122.028 119.300 0.156 0.000 2.867 34 C HA -0.168 4.346 4.460 0.091 0.000 0.385 34 C C 0.084 175.176 174.990 0.169 0.000 1.270 34 C CA 1.955 61.064 59.018 0.152 0.000 2.000 34 C CB 0.279 28.173 27.740 0.258 0.000 2.664 34 C HN -0.266 7.864 8.230 0.109 0.165 0.730 35 T N -1.378 113.271 114.554 0.158 0.000 3.186 35 T HA 0.110 4.532 4.350 0.119 0.000 0.292 35 T C -0.565 174.210 174.700 0.125 0.000 0.915 35 T CA -0.440 61.734 62.100 0.124 0.000 0.902 35 T CB 0.254 69.173 68.868 0.086 0.000 1.192 35 T HN 0.087 8.427 8.240 0.167 0.000 0.563 36 C N 1.882 121.287 119.300 0.175 0.000 2.905 36 C HA -0.115 4.413 4.460 0.113 0.000 0.371 36 C C 1.381 176.421 174.990 0.084 0.000 1.299 36 C CA 0.339 59.440 59.018 0.140 0.000 2.016 36 C CB 1.221 29.083 27.740 0.203 0.000 2.596 36 C HN -0.240 8.133 8.230 0.237 0.000 0.747 37 E N -0.294 119.932 120.200 0.044 0.000 2.511 37 E HA -0.253 4.117 4.350 0.032 0.000 0.196 37 E C 1.104 177.708 176.600 0.008 0.000 1.066 37 E CA 2.088 58.502 56.400 0.024 0.000 0.871 37 E CB -0.443 29.265 29.700 0.012 0.000 0.863 37 E HN 0.505 8.887 8.360 0.037 0.000 0.520 38 K N -0.765 119.631 120.400 -0.007 0.000 2.354 38 K HA 0.054 4.354 4.320 -0.032 0.000 0.194 38 K C 1.276 177.878 176.600 0.004 0.000 1.045 38 K CA 1.586 57.852 56.287 -0.037 0.000 1.026 38 K CB 0.410 32.834 32.500 -0.127 0.000 0.866 38 K HN -0.619 7.550 8.250 0.003 0.082 0.530 39 C N 0.475 119.813 119.300 0.062 0.000 2.507 39 C HA -0.067 4.447 4.460 0.090 0.000 0.280 39 C C 1.333 176.370 174.990 0.079 0.000 1.345 39 C CA 2.461 61.542 59.018 0.105 0.000 1.736 39 C CB -1.264 26.595 27.740 0.198 0.000 2.060 39 C HN -0.372 7.905 8.230 0.078 0.000 0.498 40 R N -1.076 119.465 120.500 0.068 0.000 2.073 40 R HA -0.289 4.086 4.340 0.059 0.000 0.229 40 R C 2.017 178.338 176.300 0.036 0.000 1.120 40 R CA 3.487 59.618 56.100 0.053 0.000 0.967 40 R CB -0.227 30.101 30.300 0.047 0.000 0.862 40 R HN -0.497 7.815 8.270 0.071 0.000 0.436 41 L N -1.810 119.428 121.223 0.026 0.000 2.131 41 L HA -0.193 4.155 4.340 0.014 0.000 0.210 41 L C 1.063 177.941 176.870 0.015 0.000 1.092 41 L CA 3.120 57.968 54.840 0.014 0.000 0.759 41 L CB -0.755 41.306 42.059 0.003 0.000 0.903 41 L HN -0.584 7.662 8.230 0.026 0.000 0.435 42 T N 1.576 116.142 114.554 0.020 0.000 2.612 42 T HA -0.422 3.934 4.350 0.011 0.000 0.259 42 T C 1.526 176.243 174.700 0.028 0.000 1.065 42 T CA 5.347 67.460 62.100 0.020 0.000 1.167 42 T CB -0.135 68.749 68.868 0.027 0.000 0.863 42 T HN -0.781 7.348 8.240 0.025 0.125 0.407 43 A N 0.277 123.121 122.820 0.039 0.000 2.042 43 A HA -0.364 3.980 4.320 0.041 0.000 0.222 43 A C 1.734 179.336 177.584 0.030 0.000 1.167 43 A CA 2.957 55.018 52.037 0.040 0.000 0.649 43 A CB -0.848 18.183 19.000 0.051 0.000 0.809 43 A HN -0.327 7.851 8.150 0.047 0.000 0.457 44 D N -2.681 117.734 120.400 0.026 0.000 2.149 44 D HA -0.208 4.444 4.640 0.020 0.000 0.201 44 D C 1.146 177.455 176.300 0.015 0.000 0.972 44 D CA 2.775 56.787 54.000 0.020 0.000 0.835 44 D CB 0.280 41.091 40.800 0.017 0.000 0.966 44 D HN -0.262 7.993 8.370 0.028 0.132 0.476 45 R N -2.102 118.407 120.500 0.014 0.000 2.091 45 R HA -0.298 4.047 4.340 0.008 0.000 0.238 45 R C 2.223 178.530 176.300 0.012 0.000 1.136 45 R CA 2.452 58.558 56.100 0.011 0.000 0.959 45 R CB -0.016 30.289 30.300 0.008 0.000 0.856 45 R HN -0.245 7.918 8.270 0.016 0.116 0.437 46 Q N -2.920 116.890 119.800 0.016 0.000 2.020 46 Q HA -0.162 4.186 4.340 0.014 0.000 0.198 46 Q C 0.935 176.944 176.000 0.016 0.000 0.974 46 Q CA 1.528 57.341 55.803 0.017 0.000 0.829 46 Q CB 0.515 29.266 28.738 0.022 0.000 0.894 46 Q HN -0.676 7.598 8.270 0.019 0.008 0.433 47 R N 0.754 121.265 120.500 0.017 0.000 2.643 47 R HA -0.070 4.280 4.340 0.015 0.000 0.270 47 R C -0.658 175.649 176.300 0.012 0.000 1.061 47 R CA 0.736 56.845 56.100 0.016 0.000 1.107 47 R CB 0.756 31.066 30.300 0.018 0.000 0.999 47 R HN -0.543 7.739 8.270 0.020 0.000 0.460 48 V N 3.502 123.422 119.914 0.011 0.000 2.482 48 V HA 0.219 4.344 4.120 0.008 0.000 0.295 48 V C -0.761 175.338 176.094 0.008 0.000 1.026 48 V CA 0.036 62.341 62.300 0.009 0.000 0.856 48 V CB 1.868 33.696 31.823 0.008 0.000 1.001 48 V HN 0.324 8.521 8.190 0.011 0.000 0.424 49 M N 8.378 127.982 119.600 0.007 0.000 2.379 49 M HA 0.155 4.639 4.480 0.006 0.000 0.265 49 M C -1.508 174.795 176.300 0.005 0.000 1.095 49 M CA 0.030 55.334 55.300 0.006 0.000 1.075 49 M CB 0.610 33.214 32.600 0.007 0.000 1.443 49 M HN 0.448 8.742 8.290 0.007 0.000 0.519 50 A N -0.243 122.580 122.820 0.005 0.000 2.488 50 A HA 0.185 4.508 4.320 0.004 0.000 0.298 50 A C -1.340 176.247 177.584 0.004 0.000 1.044 50 A CA -0.409 51.630 52.037 0.004 0.000 0.693 50 A CB 1.358 20.361 19.000 0.004 0.000 1.272 50 A HN -0.390 7.764 8.150 0.006 0.000 0.402 51 L N 0.473 121.698 121.223 0.003 0.000 2.342 51 L HA 0.347 4.689 4.340 0.003 0.000 0.271 51 L C 0.016 176.888 176.870 0.003 0.000 1.008 51 L CA -0.135 54.707 54.840 0.003 0.000 0.818 51 L CB 1.394 43.454 42.059 0.003 0.000 1.296 51 L HN 0.267 8.499 8.230 0.003 0.000 0.427 52 Q N 0.000 119.801 119.800 0.002 0.000 2.315 52 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 52 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 52 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 52 Q HN 0.000 8.271 8.270 0.002 0.000 0.481