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 2rlf_1_D DATA FIRST_RESID 23 DATA SEQUENCE SDPLVVAASI IGILHLILWI LDRLFFKSIY RFFEHGLK 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 23 S HA 0.000 4.473 4.470 0.005 0.000 0.327 23 S C 0.000 174.603 174.600 0.005 0.000 1.055 23 S CA 0.000 58.203 58.200 0.005 0.000 1.107 23 S CB 0.000 63.202 63.200 0.004 0.000 0.593 24 D N 4.074 124.477 120.400 0.005 0.000 2.360 24 D HA 0.179 4.822 4.640 0.005 0.000 0.242 24 D C -0.317 175.987 176.300 0.006 0.000 1.184 24 D CA -1.131 52.872 54.000 0.005 0.000 0.930 24 D CB 1.096 41.900 40.800 0.005 0.000 1.161 24 D HN -0.443 7.930 8.370 0.005 0.000 0.447 25 P HA -0.130 4.294 4.420 0.008 0.000 0.223 25 P C 0.880 178.185 177.300 0.008 0.000 1.151 25 P CA 1.434 64.539 63.100 0.007 0.000 0.787 25 P CB 0.340 32.045 31.700 0.007 0.000 0.788 26 L N -1.609 119.619 121.223 0.008 0.000 2.051 26 L HA -0.313 4.032 4.340 0.009 0.000 0.214 26 L C 1.723 178.599 176.870 0.010 0.000 1.076 26 L CA 3.009 57.855 54.840 0.008 0.000 0.758 26 L CB -0.421 41.643 42.059 0.007 0.000 0.890 26 L HN -0.018 8.175 8.230 0.007 0.041 0.433 27 V N -2.446 117.473 119.914 0.009 0.000 2.358 27 V HA -0.563 3.563 4.120 0.011 0.000 0.246 27 V C 1.557 177.658 176.094 0.012 0.000 1.047 27 V CA 4.102 66.408 62.300 0.010 0.000 1.035 27 V CB -0.162 31.666 31.823 0.009 0.000 0.658 27 V HN -0.826 7.366 8.190 0.008 0.003 0.452 28 V N 0.585 120.506 119.914 0.011 0.000 2.282 28 V HA -0.605 3.523 4.120 0.013 0.000 0.249 28 V C 1.633 177.736 176.094 0.015 0.000 1.057 28 V CA 4.945 67.252 62.300 0.012 0.000 1.032 28 V CB -0.345 31.485 31.823 0.011 0.000 0.645 28 V HN -0.768 7.352 8.190 0.010 0.076 0.447 29 A N -2.393 120.436 122.820 0.014 0.000 1.969 29 A HA -0.305 4.025 4.320 0.017 0.000 0.218 29 A C 1.608 179.204 177.584 0.020 0.000 1.169 29 A CA 3.006 55.053 52.037 0.016 0.000 0.635 29 A CB -1.005 18.003 19.000 0.014 0.000 0.810 29 A HN 0.203 8.361 8.150 0.013 0.000 0.445 30 A N -0.918 121.913 122.820 0.019 0.000 1.841 30 A HA -0.333 4.002 4.320 0.025 0.000 0.214 30 A C 2.088 179.688 177.584 0.026 0.000 1.195 30 A CA 3.069 55.119 52.037 0.022 0.000 0.611 30 A CB -0.770 18.241 19.000 0.018 0.000 0.835 30 A HN -0.260 7.785 8.150 0.016 0.115 0.443 31 S N -0.269 115.444 115.700 0.022 0.000 2.383 31 S HA -0.408 4.076 4.470 0.024 0.000 0.229 31 S C 2.375 176.993 174.600 0.030 0.000 1.030 31 S CA 3.555 61.770 58.200 0.024 0.000 1.002 31 S CB -0.183 63.028 63.200 0.019 0.000 0.829 31 S HN 0.067 8.388 8.310 0.019 0.000 0.467 32 I N 2.135 122.723 120.570 0.029 0.000 2.286 32 I HA -0.425 3.765 4.170 0.033 0.000 0.245 32 I C 1.363 177.506 176.117 0.043 0.000 1.104 32 I CA 3.888 65.207 61.300 0.033 0.000 1.397 32 I CB 0.034 38.049 38.000 0.026 0.000 1.072 32 I HN -0.424 7.786 8.210 0.025 0.014 0.417 33 I N -0.426 120.170 120.570 0.043 0.000 2.264 33 I HA -0.571 3.630 4.170 0.051 0.000 0.248 33 I C 1.757 177.926 176.117 0.086 0.000 1.111 33 I CA 4.434 65.768 61.300 0.056 0.000 1.382 33 I CB -0.478 37.552 38.000 0.049 0.000 1.060 33 I HN 0.309 8.357 8.210 0.036 0.183 0.418 34 G N -0.791 108.053 108.800 0.073 0.000 2.394 34 G HA2 -0.269 3.754 3.960 0.105 0.000 0.215 34 G HA3 -0.269 3.725 3.960 0.056 0.000 0.215 34 G C 0.957 175.912 174.900 0.091 0.000 1.165 34 G CA 1.991 47.140 45.100 0.082 0.000 0.784 34 G HN -0.364 7.856 8.290 0.055 0.103 0.535 35 I N 2.478 123.090 120.570 0.070 0.000 2.335 35 I HA -0.489 3.720 4.170 0.066 0.000 0.251 35 I C 1.485 177.655 176.117 0.088 0.000 1.129 35 I CA 3.285 64.625 61.300 0.068 0.000 1.402 35 I CB -0.080 37.950 38.000 0.049 0.000 1.069 35 I HN -0.454 7.718 8.210 0.058 0.073 0.424 36 L N 0.244 121.524 121.223 0.094 0.000 1.982 36 L HA -0.460 3.929 4.340 0.081 0.000 0.206 36 L C 1.388 178.356 176.870 0.163 0.000 1.078 36 L CA 3.581 58.480 54.840 0.098 0.000 0.749 36 L CB -0.327 41.771 42.059 0.066 0.000 0.894 36 L HN -0.100 8.061 8.230 0.086 0.120 0.436 37 H N -0.445 118.666 119.070 0.068 0.000 2.400 37 H HA -0.354 4.260 4.556 0.098 0.000 0.295 37 H C 2.561 177.972 175.328 0.138 0.000 1.118 37 H CA 3.240 59.343 56.048 0.091 0.000 1.256 37 H CB -0.034 29.765 29.762 0.062 0.000 1.365 37 H HN -0.525 7.883 8.280 0.213 0.000 0.502 38 L N -0.458 120.924 121.223 0.265 0.000 1.993 38 L HA -0.212 4.272 4.340 0.240 0.000 0.206 38 L C 1.541 178.536 176.870 0.208 0.000 1.074 38 L CA 3.049 58.017 54.840 0.212 0.000 0.746 38 L CB -0.198 41.937 42.059 0.126 0.000 0.896 38 L HN -0.195 8.146 8.230 0.218 0.020 0.435 39 I N -1.244 119.412 120.570 0.142 0.000 2.315 39 I HA -0.628 3.585 4.170 0.071 0.000 0.251 39 I C 2.236 178.419 176.117 0.110 0.000 1.125 39 I CA 4.071 65.429 61.300 0.097 0.000 1.392 39 I CB -0.159 37.884 38.000 0.072 0.000 1.065 39 I HN -0.591 7.696 8.210 0.128 0.000 0.424 40 L N -0.624 120.698 121.223 0.164 0.000 1.973 40 L HA -0.480 3.930 4.340 0.117 0.000 0.208 40 L C 1.264 178.267 176.870 0.222 0.000 1.073 40 L CA 3.527 58.469 54.840 0.170 0.000 0.746 40 L CB -0.001 42.159 42.059 0.168 0.000 0.891 40 L HN 0.324 8.646 8.230 0.187 0.020 0.433 41 W N -0.608 120.791 121.300 0.165 0.000 2.290 41 W HA -0.539 4.206 4.660 0.141 0.000 0.318 41 W C 2.055 178.639 176.519 0.108 0.000 1.248 41 W CA 2.952 60.383 57.345 0.143 0.000 1.263 41 W CB 0.114 29.653 29.460 0.131 0.000 1.147 41 W HN -0.362 8.144 8.180 0.543 0.000 0.494 42 I N -2.348 118.059 120.570 -0.272 0.000 2.264 42 I HA -0.594 3.127 4.170 -0.748 0.000 0.248 42 I C 1.858 177.815 176.117 -0.266 0.000 1.111 42 I CA 3.597 64.648 61.300 -0.415 0.000 1.382 42 I CB -0.378 37.540 38.000 -0.137 0.000 1.060 42 I HN -0.148 8.108 8.210 0.073 -0.002 0.418 43 L N -0.278 120.890 121.223 -0.092 0.000 2.042 43 L HA -0.415 3.925 4.340 -0.001 0.000 0.210 43 L C 1.715 178.635 176.870 0.084 0.000 1.076 43 L CA 3.075 57.922 54.840 0.011 0.000 0.749 43 L CB -1.303 40.800 42.059 0.073 0.000 0.893 43 L HN -0.218 7.874 8.230 -0.030 0.119 0.432 44 D N -3.331 117.072 120.400 0.005 0.000 2.224 44 D HA -0.126 4.624 4.640 0.183 0.000 0.205 44 D C 3.202 179.483 176.300 -0.033 0.000 0.965 44 D CA 2.720 56.745 54.000 0.042 0.000 0.852 44 D CB -0.042 40.765 40.800 0.011 0.000 0.947 44 D HN -0.387 7.874 8.370 -0.043 0.084 0.494 45 R N -0.154 120.119 120.500 -0.379 0.000 2.153 45 R HA -0.101 4.062 4.340 -0.295 0.000 0.218 45 R C 2.291 178.550 176.300 -0.069 0.000 1.072 45 R CA 1.478 57.356 56.100 -0.371 0.000 0.990 45 R CB -0.339 29.541 30.300 -0.701 0.000 0.889 45 R HN -0.423 7.376 8.270 -0.561 0.135 0.452 46 L N -1.640 119.556 121.223 -0.044 0.000 2.447 46 L HA -0.245 4.051 4.340 -0.074 0.000 0.225 46 L C 1.162 178.064 176.870 0.053 0.000 1.148 46 L CA 2.405 57.222 54.840 -0.039 0.000 0.808 46 L CB -0.901 41.088 42.059 -0.117 0.000 0.928 46 L HN -0.497 7.688 8.230 -0.075 0.000 0.448 47 F N -2.733 117.233 119.950 0.027 0.000 2.772 47 F HA -0.137 4.417 4.527 0.045 0.000 0.302 47 F C 0.851 176.656 175.800 0.009 0.000 1.225 47 F CA 0.228 58.241 58.000 0.022 0.000 1.429 47 F CB -0.793 38.189 39.000 -0.030 0.000 1.104 47 F HN -0.748 7.710 8.300 0.389 0.075 0.550 48 F N -0.214 119.721 119.950 -0.025 0.000 2.657 48 F HA -0.342 4.153 4.527 -0.054 0.000 0.347 48 F C -0.441 175.317 175.800 -0.069 0.000 1.180 48 F CA 0.046 58.013 58.000 -0.056 0.000 1.383 48 F CB 0.406 39.366 39.000 -0.066 0.000 1.077 48 F HN -0.525 7.879 8.300 0.422 0.150 0.622 49 K N 2.205 122.162 120.400 -0.739 0.000 1.792 49 K HA -0.394 3.614 4.320 -0.521 0.000 0.412 49 K C -0.970 175.328 176.600 -0.502 0.000 1.788 49 K CA 1.172 56.977 56.287 -0.804 0.000 0.707 49 K CB -0.296 31.335 32.500 -1.448 0.000 1.113 49 K HN 0.196 8.254 8.250 -0.319 0.000 0.728 50 S N -2.159 113.299 115.700 -0.403 0.000 3.524 50 S HA -0.245 4.155 4.470 -0.115 0.000 0.377 50 S C -0.111 174.338 174.600 -0.253 0.000 0.949 50 S CA 0.575 58.645 58.200 -0.217 0.000 1.264 50 S CB -0.788 62.325 63.200 -0.146 0.000 0.918 50 S HN 0.043 8.087 8.310 -0.444 0.000 0.517 51 I N -0.985 119.443 120.570 -0.236 0.000 3.265 51 I HA -0.095 3.879 4.170 -0.328 0.000 0.282 51 I C 0.972 176.982 176.117 -0.179 0.000 1.207 51 I CA 1.530 62.677 61.300 -0.255 0.000 1.449 51 I CB 0.353 38.180 38.000 -0.288 0.000 1.121 51 I HN -0.216 7.869 8.210 -0.207 0.000 0.442 52 Y N 1.412 121.577 120.300 -0.224 0.000 2.207 52 Y HA -0.295 4.111 4.550 -0.240 0.000 0.287 52 Y C 0.799 176.682 175.900 -0.029 0.000 1.156 52 Y CA 2.887 60.896 58.100 -0.153 0.000 1.182 52 Y CB -1.292 37.092 38.460 -0.127 0.000 0.979 52 Y HN -0.219 8.060 8.280 -0.001 0.000 0.521 53 R N -2.455 117.419 120.500 -1.043 0.000 2.096 53 R HA -0.383 2.938 4.340 -1.699 0.000 0.235 53 R C 2.293 178.070 176.300 -0.871 0.000 1.127 53 R CA 3.556 58.950 56.100 -1.177 0.000 0.968 53 R CB -0.610 29.332 30.300 -0.597 0.000 0.861 53 R HN 0.261 8.207 8.270 -0.523 0.010 0.440 54 F N -0.379 119.251 119.950 -0.534 0.000 2.186 54 F HA -0.220 4.144 4.527 -0.273 0.000 0.299 54 F C 1.966 177.778 175.800 0.020 0.000 1.090 54 F CA 1.914 59.789 58.000 -0.209 0.000 1.307 54 F CB -0.541 38.462 39.000 0.004 0.000 1.019 54 F HN -0.755 7.463 8.300 0.050 0.112 0.489 55 F N -0.431 119.504 119.950 -0.026 0.000 2.075 55 F HA -0.439 4.111 4.527 0.039 0.000 0.297 55 F C 1.879 177.674 175.800 -0.009 0.000 1.113 55 F CA 2.833 60.837 58.000 0.008 0.000 1.218 55 F CB -0.343 38.686 39.000 0.050 0.000 0.984 55 F HN -0.139 8.326 8.300 0.417 0.085 0.472 56 E N -1.927 118.357 120.200 0.141 0.000 2.204 56 E HA -0.381 4.065 4.350 0.161 0.000 0.195 56 E C 1.961 178.669 176.600 0.180 0.000 0.990 56 E CA 2.529 59.011 56.400 0.136 0.000 0.821 56 E CB -0.084 29.691 29.700 0.124 0.000 0.750 56 E HN -0.236 8.151 8.360 0.045 0.000 0.477 57 H N -1.594 117.441 119.070 -0.059 0.000 2.326 57 H HA -0.142 4.358 4.556 -0.093 0.000 0.301 57 H C 1.783 177.045 175.328 -0.111 0.000 1.081 57 H CA 1.735 57.716 56.048 -0.112 0.000 1.334 57 H CB 0.131 29.766 29.762 -0.213 0.000 1.385 57 H HN -0.417 7.731 8.280 -0.025 0.117 0.504 58 G N -2.151 106.664 108.800 0.025 0.000 2.484 58 G HA2 -0.187 3.736 3.960 -0.063 0.000 0.215 58 G HA3 -0.187 3.720 3.960 -0.088 0.000 0.215 58 G C 0.275 175.150 174.900 -0.040 0.000 1.219 58 G CA 0.443 45.513 45.100 -0.050 0.000 0.791 58 G HN -0.473 7.838 8.290 0.034 0.000 0.550 59 L N -1.016 120.188 121.223 -0.032 0.000 2.348 59 L HA -0.160 4.160 4.340 -0.034 0.000 0.200 59 L C -0.091 176.783 176.870 0.006 0.000 1.154 59 L CA -0.046 54.784 54.840 -0.017 0.000 0.856 59 L CB 0.225 42.285 42.059 0.001 0.000 1.297 59 L HN -0.669 7.538 8.230 -0.037 0.000 0.550 60 K N 0.000 120.408 120.400 0.013 0.000 0.000 60 K HA 0.000 4.321 4.320 0.001 0.000 0.000 60 K CA 0.000 56.296 56.287 0.015 0.000 0.000 60 K CB 0.000 32.512 32.500 0.020 0.000 0.000 60 K HN 0.000 8.258 8.250 0.013 0.000 0.000