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 1s5l_1_H DATA FIRST_RESID 13 DATA SEQUENCE LNSEYGKVAP GWGTTPLMAV FMGLFLVFLL IILEIYNSTL ILDGVNVSWK DATA SEQUENCE ALG 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.849 176.870 -0.035 0.000 1.165 13 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 13 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 14 N N 0.893 119.572 118.700 -0.035 0.000 2.320 14 N HA 0.122 4.862 4.740 0.000 0.000 0.237 14 N C 0.142 175.620 175.510 -0.053 0.000 1.129 14 N CA 0.468 53.486 53.050 -0.055 0.000 0.854 14 N CB 0.633 39.096 38.487 -0.041 0.000 1.083 14 N HN 0.698 nan 8.380 nan 0.000 0.504 15 S N 0.806 116.484 115.700 -0.036 0.000 3.106 15 S HA -0.066 4.404 4.470 0.000 0.000 0.363 15 S C 0.538 175.148 174.600 0.017 0.000 1.191 15 S CA 0.033 58.231 58.200 -0.004 0.000 1.191 15 S CB 0.007 63.215 63.200 0.013 0.000 0.884 15 S HN 0.428 nan 8.310 nan 0.000 0.526 16 E N 0.916 121.145 120.200 0.049 0.000 3.395 16 E HA -0.298 4.052 4.350 0.000 0.000 0.254 16 E C 0.036 176.702 176.600 0.110 0.000 1.446 16 E CA 1.209 57.681 56.400 0.120 0.000 2.083 16 E CB -1.225 28.616 29.700 0.235 0.000 2.051 16 E HN 1.062 nan 8.360 nan 0.000 0.502 17 Y N -0.112 120.184 120.300 -0.008 0.000 2.986 17 Y HA 0.171 4.721 4.550 0.000 0.000 0.342 17 Y C 1.041 176.935 175.900 -0.010 0.000 1.275 17 Y CA -0.533 57.561 58.100 -0.010 0.000 1.527 17 Y CB 0.105 38.557 38.460 -0.014 0.000 1.296 17 Y HN 0.484 nan 8.280 nan 0.000 0.628 18 G N 4.247 112.956 108.800 -0.152 0.000 2.101 18 G HA2 -0.060 3.900 3.960 0.000 0.000 0.262 18 G HA3 -0.060 3.900 3.960 0.000 0.000 0.262 18 G C -0.438 174.231 174.900 -0.384 0.000 1.041 18 G CA -0.343 44.627 45.100 -0.217 0.000 1.002 18 G HN 0.852 nan 8.290 nan 0.000 0.403 19 K N 1.931 122.129 120.400 -0.336 0.000 2.235 19 K HA 0.539 4.859 4.320 0.000 0.000 0.266 19 K C -1.014 175.496 176.600 -0.151 0.000 0.980 19 K CA -0.701 55.404 56.287 -0.303 0.000 0.849 19 K CB 1.504 33.831 32.500 -0.288 0.000 1.098 19 K HN 0.188 nan 8.250 nan 0.000 0.445 20 V N 4.590 124.436 119.914 -0.114 0.000 2.595 20 V HA 0.184 4.304 4.120 0.000 0.000 0.269 20 V C 0.657 176.726 176.094 -0.040 0.000 0.982 20 V CA -0.528 61.738 62.300 -0.058 0.000 0.873 20 V CB 0.755 32.553 31.823 -0.041 0.000 1.051 20 V HN 1.027 nan 8.190 nan 0.000 0.466 21 A N 6.924 129.726 122.820 -0.030 0.000 1.952 21 A HA 0.035 4.355 4.320 0.000 0.000 0.206 21 A C 0.578 178.161 177.584 -0.001 0.000 1.213 21 A CA 2.251 54.280 52.037 -0.014 0.000 0.690 21 A CB -1.256 17.740 19.000 -0.007 0.000 0.854 21 A HN 0.676 nan 8.150 nan 0.000 0.485 22 P HA 0.208 nan 4.420 nan 0.000 0.214 22 P C 1.073 178.401 177.300 0.046 0.000 1.144 22 P CA 1.031 64.147 63.100 0.027 0.000 0.884 22 P CB -0.698 31.025 31.700 0.038 0.000 0.784 23 G N 0.480 109.321 108.800 0.068 0.000 3.070 23 G HA2 -0.294 3.666 3.960 0.000 0.000 0.474 23 G HA3 -0.294 3.666 3.960 0.000 0.000 0.474 23 G C 0.581 175.608 174.900 0.212 0.000 1.537 23 G CA 0.099 45.265 45.100 0.110 0.000 1.041 23 G HN 0.457 nan 8.290 nan 0.000 0.562 24 W N 1.344 122.637 121.300 -0.011 0.000 2.424 24 W HA 0.211 4.872 4.660 0.000 0.000 0.264 24 W C 1.342 177.856 176.519 -0.008 0.000 1.229 24 W CA 1.258 58.599 57.345 -0.008 0.000 1.208 24 W CB -0.145 29.311 29.460 -0.005 0.000 1.127 24 W HN 1.820 nan 8.180 nan 0.000 0.588 25 G N -0.645 108.155 108.800 -0.000 0.000 2.422 25 G HA2 -0.207 3.753 3.960 0.000 0.000 0.607 25 G HA3 -0.207 3.753 3.960 0.000 0.000 0.607 25 G C -0.156 174.668 174.900 -0.127 0.000 1.270 25 G CA -0.208 44.805 45.100 -0.145 0.000 0.992 25 G HN 0.093 nan 8.290 nan 0.000 0.499 26 T N -1.227 113.240 114.554 -0.145 0.000 3.268 26 T HA 0.476 4.826 4.350 0.000 0.000 0.258 26 T C 1.551 176.172 174.700 -0.131 0.000 0.966 26 T CA 0.883 62.918 62.100 -0.109 0.000 0.952 26 T CB 0.673 69.485 68.868 -0.094 0.000 1.132 26 T HN 0.659 nan 8.240 nan 0.000 0.536 27 T N 3.467 117.903 114.554 -0.197 0.000 2.708 27 T HA -0.043 4.307 4.350 0.000 0.000 0.266 27 T C -0.145 174.504 174.700 -0.085 0.000 1.037 27 T CA 1.419 63.397 62.100 -0.203 0.000 1.146 27 T CB -0.843 67.797 68.868 -0.380 0.000 0.865 27 T HN 0.423 nan 8.240 nan 0.000 0.435 28 P HA -0.059 nan 4.420 nan 0.000 0.216 28 P C 1.728 179.063 177.300 0.058 0.000 1.150 28 P CA 0.916 64.029 63.100 0.021 0.000 0.837 28 P CB -0.101 31.622 31.700 0.038 0.000 0.786 29 L N -0.835 120.416 121.223 0.046 0.000 2.005 29 L HA -0.066 4.274 4.340 0.000 0.000 0.207 29 L C 2.933 179.908 176.870 0.175 0.000 1.072 29 L CA 1.771 56.675 54.840 0.106 0.000 0.744 29 L CB -1.340 40.717 42.059 -0.004 0.000 0.895 29 L HN -0.155 nan 8.230 nan 0.000 0.433 30 M N -0.911 118.705 119.600 0.026 0.000 2.084 30 M HA -0.238 4.242 4.480 0.000 0.000 0.259 30 M C 2.230 178.598 176.300 0.114 0.000 1.072 30 M CA 2.433 57.746 55.300 0.022 0.000 1.107 30 M CB -0.365 32.197 32.600 -0.064 0.000 1.299 30 M HN 0.324 nan 8.290 nan 0.000 0.413 31 A N -0.369 122.483 122.820 0.054 0.000 2.009 31 A HA -0.198 4.122 4.320 0.000 0.000 0.222 31 A C 2.044 179.682 177.584 0.089 0.000 1.175 31 A CA 2.273 54.344 52.037 0.056 0.000 0.651 31 A CB -1.389 17.629 19.000 0.031 0.000 0.815 31 A HN 0.506 nan 8.150 nan 0.000 0.459 32 V N -1.967 118.024 119.914 0.129 0.000 2.548 32 V HA -0.165 3.955 4.120 0.000 0.000 0.249 32 V C 2.174 178.282 176.094 0.024 0.000 1.055 32 V CA 1.795 64.143 62.300 0.080 0.000 1.065 32 V CB -0.762 31.117 31.823 0.093 0.000 0.681 32 V HN 0.578 nan 8.190 nan 0.000 0.462 33 F N -0.898 119.047 119.950 -0.009 0.000 2.335 33 F HA 0.036 4.563 4.527 0.000 0.000 0.296 33 F C 2.271 178.080 175.800 0.015 0.000 1.091 33 F CA 1.092 59.085 58.000 -0.011 0.000 1.399 33 F CB -0.449 38.521 39.000 -0.050 0.000 1.067 33 F HN 0.058 nan 8.300 nan 0.000 0.520 34 M N -0.531 119.173 119.600 0.174 0.000 2.374 34 M HA -0.064 4.416 4.480 0.000 0.000 0.264 34 M C 2.381 178.791 176.300 0.184 0.000 1.067 34 M CA 1.395 56.785 55.300 0.150 0.000 1.103 34 M CB -0.805 31.856 32.600 0.102 0.000 1.402 34 M HN 0.228 nan 8.290 nan 0.000 0.444 35 G N 0.240 109.106 108.800 0.110 0.000 2.408 35 G HA2 -0.077 3.883 3.960 0.000 0.000 0.215 35 G HA3 -0.077 3.883 3.960 0.000 0.000 0.215 35 G C 1.367 176.304 174.900 0.062 0.000 1.156 35 G CA 0.231 45.374 45.100 0.073 0.000 0.793 35 G HN 0.364 nan 8.290 nan 0.000 0.535 36 L N -0.519 120.714 121.223 0.017 0.000 2.610 36 L HA 0.245 4.585 4.340 0.000 0.000 0.232 36 L C 2.126 179.074 176.870 0.131 0.000 1.149 36 L CA -0.085 54.751 54.840 -0.008 0.000 0.872 36 L CB -0.120 41.830 42.059 -0.181 0.000 0.992 36 L HN 0.169 nan 8.230 nan 0.000 0.447 37 F N 0.195 120.157 119.950 0.019 0.000 2.243 37 F HA 0.026 4.553 4.527 0.000 0.000 0.287 37 F C 2.022 177.915 175.800 0.154 0.000 1.067 37 F CA 0.991 59.044 58.000 0.088 0.000 1.304 37 F CB -0.109 38.934 39.000 0.072 0.000 1.087 37 F HN -0.184 nan 8.300 nan 0.000 0.513 38 L N -0.472 120.844 121.223 0.154 0.000 2.127 38 L HA -0.215 4.125 4.340 0.000 0.000 0.211 38 L C 2.184 179.053 176.870 -0.001 0.000 1.089 38 L CA 0.784 55.641 54.840 0.029 0.000 0.757 38 L CB -0.581 41.523 42.059 0.076 0.000 0.899 38 L HN 0.033 nan 8.230 nan 0.000 0.434 39 V N -1.053 118.889 119.914 0.047 0.000 2.488 39 V HA -0.251 3.869 4.120 0.000 0.000 0.246 39 V C 2.117 178.243 176.094 0.053 0.000 1.046 39 V CA 1.282 63.604 62.300 0.037 0.000 1.053 39 V CB -0.437 31.413 31.823 0.044 0.000 0.679 39 V HN 0.311 nan 8.190 nan 0.000 0.458 40 F N 0.871 120.753 119.950 -0.112 0.000 2.026 40 F HA -0.194 4.333 4.527 0.000 0.000 0.296 40 F C 2.096 177.789 175.800 -0.178 0.000 1.133 40 F CA 1.765 59.683 58.000 -0.135 0.000 1.188 40 F CB -0.541 38.367 39.000 -0.153 0.000 0.968 40 F HN 0.004 nan 8.300 nan 0.000 0.476 41 L N -0.137 120.913 121.223 -0.287 0.000 1.971 41 L HA -0.303 4.038 4.340 0.000 0.000 0.215 41 L C 2.662 179.380 176.870 -0.253 0.000 1.072 41 L CA 1.691 56.311 54.840 -0.366 0.000 0.758 41 L CB -1.266 40.603 42.059 -0.316 0.000 0.889 41 L HN 0.259 nan 8.230 nan 0.000 0.433 42 L N -0.180 120.947 121.223 -0.159 0.000 2.021 42 L HA -0.308 4.032 4.340 0.000 0.000 0.215 42 L C 2.600 179.397 176.870 -0.122 0.000 1.074 42 L CA 1.675 56.450 54.840 -0.109 0.000 0.760 42 L CB -0.540 41.479 42.059 -0.066 0.000 0.889 42 L HN 0.281 nan 8.230 nan 0.000 0.433 43 I N -0.549 119.936 120.570 -0.142 0.000 2.069 43 I HA -0.356 3.814 4.170 0.000 0.000 0.237 43 I C 2.537 178.545 176.117 -0.182 0.000 1.053 43 I CA 1.266 62.481 61.300 -0.140 0.000 1.311 43 I CB -0.519 37.397 38.000 -0.140 0.000 1.030 43 I HN 0.172 nan 8.210 nan 0.000 0.398 44 I N 0.717 121.098 120.570 -0.316 0.000 2.093 44 I HA -0.352 3.818 4.170 0.000 0.000 0.239 44 I C 2.698 178.734 176.117 -0.135 0.000 1.026 44 I CA 1.829 62.945 61.300 -0.306 0.000 1.295 44 I CB -1.508 36.215 38.000 -0.462 0.000 1.007 44 I HN 0.305 nan 8.210 nan 0.000 0.401 45 L N 0.950 122.099 121.223 -0.123 0.000 1.997 45 L HA -0.260 4.080 4.340 0.000 0.000 0.216 45 L C 2.519 179.369 176.870 -0.033 0.000 1.074 45 L CA 2.056 56.866 54.840 -0.050 0.000 0.763 45 L CB -0.786 41.228 42.059 -0.074 0.000 0.890 45 L HN 0.301 nan 8.230 nan 0.000 0.434 46 E N -0.499 119.668 120.200 -0.056 0.000 2.077 46 E HA -0.232 4.118 4.350 0.000 0.000 0.193 46 E C 2.227 178.812 176.600 -0.026 0.000 0.989 46 E CA 1.779 58.153 56.400 -0.043 0.000 0.800 46 E CB -0.265 29.407 29.700 -0.047 0.000 0.746 46 E HN 0.620 nan 8.360 nan 0.000 0.452 47 I N 0.372 120.923 120.570 -0.031 0.000 2.142 47 I HA -0.291 3.879 4.170 0.000 0.000 0.240 47 I C 2.494 178.640 176.117 0.048 0.000 1.078 47 I CA 1.034 62.323 61.300 -0.018 0.000 1.343 47 I CB -0.439 37.528 38.000 -0.055 0.000 1.046 47 I HN 0.150 nan 8.210 nan 0.000 0.405 48 Y N 2.291 122.522 120.300 -0.114 0.000 2.128 48 Y HA -0.298 4.252 4.550 0.000 0.000 0.284 48 Y C 2.311 178.154 175.900 -0.095 0.000 1.154 48 Y CA 1.793 59.825 58.100 -0.113 0.000 1.149 48 Y CB -0.838 37.550 38.460 -0.119 0.000 0.976 48 Y HN 0.272 nan 8.280 nan 0.000 0.505 49 N N 0.567 119.268 118.700 0.000 0.000 2.571 49 N HA -0.118 4.622 4.740 0.000 0.000 0.189 49 N C 0.501 175.978 175.510 -0.054 0.000 1.154 49 N CA 1.119 54.111 53.050 -0.097 0.000 0.907 49 N CB -0.380 38.051 38.487 -0.093 0.000 0.977 49 N HN 0.204 nan 8.380 nan 0.000 0.449 50 S N -1.927 113.763 115.700 -0.017 0.000 3.641 50 S HA -0.174 4.296 4.470 0.000 0.000 0.346 50 S C 0.647 175.233 174.600 -0.024 0.000 1.074 50 S CA 1.088 59.278 58.200 -0.017 0.000 1.026 50 S CB -1.926 61.261 63.200 -0.021 0.000 0.908 50 S HN 0.568 nan 8.310 nan 0.000 0.479 51 T N 0.308 114.846 114.554 -0.027 0.000 3.040 51 T HA 0.345 4.695 4.350 0.000 0.000 0.250 51 T C 0.082 174.768 174.700 -0.024 0.000 1.058 51 T CA 0.352 62.435 62.100 -0.027 0.000 0.988 51 T CB 0.155 69.004 68.868 -0.032 0.000 0.993 51 T HN 0.387 nan 8.240 nan 0.000 0.519 52 L N 1.105 122.314 121.223 -0.024 0.000 2.319 52 L HA 0.730 5.070 4.340 0.000 0.000 0.267 52 L C -1.295 175.563 176.870 -0.020 0.000 1.011 52 L CA -1.375 53.451 54.840 -0.024 0.000 0.818 52 L CB 1.830 43.870 42.059 -0.031 0.000 1.316 52 L HN 0.068 nan 8.230 nan 0.000 0.432 53 I N 4.151 124.710 120.570 -0.018 0.000 2.571 53 I HA 0.452 4.622 4.170 0.000 0.000 0.286 53 I C -1.801 174.307 176.117 -0.015 0.000 1.134 53 I CA -0.306 60.985 61.300 -0.016 0.000 1.052 53 I CB 1.167 39.159 38.000 -0.013 0.000 1.237 53 I HN 0.528 nan 8.210 nan 0.000 0.435 54 L N 5.191 126.404 121.223 -0.016 0.000 2.283 54 L HA 0.577 4.917 4.340 0.000 0.000 0.259 54 L C -0.835 176.028 176.870 -0.012 0.000 1.027 54 L CA -1.139 53.693 54.840 -0.015 0.000 0.828 54 L CB 1.762 43.810 42.059 -0.018 0.000 1.380 54 L HN 0.463 nan 8.230 nan 0.000 0.425 55 D N 0.877 121.271 120.400 -0.010 0.000 2.389 55 D HA 0.258 4.898 4.640 0.000 0.000 0.247 55 D C 1.071 177.366 176.300 -0.009 0.000 1.128 55 D CA 0.998 54.994 54.000 -0.008 0.000 0.884 55 D CB 1.256 42.052 40.800 -0.006 0.000 1.194 55 D HN 0.812 nan 8.370 nan 0.000 0.441 56 G N 1.464 110.260 108.800 -0.008 0.000 2.196 56 G HA2 -0.295 3.665 3.960 0.000 0.000 0.268 56 G HA3 -0.295 3.665 3.960 0.000 0.000 0.268 56 G C 0.528 175.420 174.900 -0.014 0.000 0.975 56 G CA 0.185 45.281 45.100 -0.008 0.000 0.648 56 G HN 0.524 nan 8.290 nan 0.000 0.538 57 V N 2.099 122.003 119.914 -0.017 0.000 2.162 57 V HA 0.307 4.427 4.120 0.000 0.000 0.255 57 V C 0.414 176.493 176.094 -0.024 0.000 1.304 57 V CA -0.726 61.559 62.300 -0.025 0.000 1.198 57 V CB 0.429 32.236 31.823 -0.028 0.000 1.333 57 V HN 0.426 nan 8.190 nan 0.000 0.493 58 N N 2.981 121.667 118.700 -0.023 0.000 2.434 58 N HA 0.205 4.945 4.740 0.000 0.000 0.272 58 N C 0.312 175.802 175.510 -0.034 0.000 1.040 58 N CA -0.182 52.858 53.050 -0.018 0.000 0.956 58 N CB 2.154 40.637 38.487 -0.007 0.000 1.108 58 N HN 0.270 nan 8.380 nan 0.000 0.481 59 V N 1.887 121.781 119.914 -0.033 0.000 3.331 59 V HA 0.050 4.170 4.120 0.000 0.000 0.332 59 V C 0.930 176.976 176.094 -0.080 0.000 1.341 59 V CA -0.109 62.159 62.300 -0.053 0.000 1.218 59 V CB -1.031 30.783 31.823 -0.015 0.000 1.152 59 V HN 0.657 nan 8.190 nan 0.000 0.445 60 S N -1.830 113.839 115.700 -0.053 0.000 2.690 60 S HA 0.337 4.808 4.470 0.000 0.000 0.291 60 S C 0.444 175.022 174.600 -0.036 0.000 1.138 60 S CA -0.639 57.541 58.200 -0.032 0.000 1.013 60 S CB 1.176 64.410 63.200 0.057 0.000 1.053 60 S HN 0.313 nan 8.310 nan 0.000 0.539 61 W N 1.101 122.412 121.300 0.018 0.000 2.325 61 W HA -0.037 4.623 4.660 -0.000 0.000 0.299 61 W C 2.486 179.009 176.519 0.007 0.000 1.215 61 W CA 1.327 58.680 57.345 0.013 0.000 1.244 61 W CB -0.268 29.200 29.460 0.013 0.000 1.140 61 W HN 0.764 nan 8.180 nan 0.000 0.523 62 K N 0.735 121.266 120.400 0.218 0.000 2.293 62 K HA -0.135 4.186 4.320 0.000 0.000 0.204 62 K C 0.956 177.602 176.600 0.078 0.000 1.045 62 K CA 0.847 57.210 56.287 0.127 0.000 0.933 62 K CB -0.463 32.092 32.500 0.093 0.000 0.736 62 K HN 0.046 nan 8.250 nan 0.000 0.463 63 A N 1.754 124.606 122.820 0.052 0.000 2.540 63 A HA 0.135 4.455 4.320 0.000 0.000 0.264 63 A C -0.428 177.175 177.584 0.031 0.000 1.080 63 A CA 0.593 52.644 52.037 0.023 0.000 0.776 63 A CB -0.148 18.846 19.000 -0.010 0.000 1.011 63 A HN 0.324 nan 8.150 nan 0.000 0.514 64 L N 3.508 124.748 121.223 0.027 0.000 2.482 64 L HA 0.480 4.820 4.340 0.000 0.000 0.269 64 L C 0.793 177.673 176.870 0.017 0.000 0.967 64 L CA -0.601 54.255 54.840 0.027 0.000 0.851 64 L CB 2.066 44.146 42.059 0.036 0.000 1.242 64 L HN 0.855 nan 8.230 nan 0.000 0.404 65 G N 0.000 108.807 108.800 0.012 0.000 0.000 65 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 65 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 65 G CA 0.000 45.105 45.100 0.008 0.000 0.000 65 G HN 0.000 nan 8.290 nan 0.000 0.000