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 3l37_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKIE EIESKQKKIE NEIARIKKLL QLTVWGIKQL QARIL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.300 176.300 0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 0.000 0.000 0.687 2 M N 0.616 120.216 119.600 0.000 0.000 2.435 2 M HA 0.044 4.520 4.480 -0.006 0.000 0.265 2 M C 1.564 177.864 176.300 -0.000 0.000 1.104 2 M CA 1.253 56.553 55.300 -0.000 0.000 1.140 2 M CB 0.128 32.728 32.600 0.000 0.000 1.372 2 M HN 0.053 nan 8.290 nan 0.000 0.456 3 K N -0.425 119.975 120.400 -0.000 0.000 2.103 3 K HA -0.102 4.215 4.320 -0.006 0.000 0.204 3 K C 1.672 178.272 176.600 -0.000 0.000 1.052 3 K CA 0.861 57.148 56.287 -0.000 0.000 0.945 3 K CB -0.236 32.264 32.500 -0.000 0.000 0.722 3 K HN 0.187 nan 8.250 nan 0.000 0.443 4 Q N 1.284 121.084 119.800 -0.000 0.000 2.079 4 Q HA 0.007 4.343 4.340 -0.006 0.000 0.200 4 Q C 2.253 178.253 176.000 -0.000 0.000 0.974 4 Q CA 1.283 57.086 55.803 -0.000 0.000 0.840 4 Q CB -0.307 28.431 28.738 -0.000 0.000 0.898 4 Q HN 0.439 nan 8.270 nan 0.000 0.430 5 I N 0.751 121.321 120.570 0.000 0.000 2.394 5 I HA -0.220 3.946 4.170 -0.006 0.000 0.251 5 I C 1.921 178.038 176.117 0.000 0.000 1.136 5 I CA 0.984 62.285 61.300 0.000 0.000 1.425 5 I CB -0.111 37.889 38.000 0.000 0.000 1.079 5 I HN 0.237 nan 8.210 nan 0.000 0.425 6 E N 0.430 120.630 120.200 -0.000 0.000 2.274 6 E HA -0.189 4.157 4.350 -0.006 0.000 0.194 6 E C 1.409 178.009 176.600 -0.000 0.000 0.996 6 E CA 0.745 57.145 56.400 -0.000 0.000 0.840 6 E CB 0.061 29.761 29.700 -0.000 0.000 0.772 6 E HN 0.405 nan 8.360 nan 0.000 0.491 7 D N 0.725 121.125 120.400 -0.000 0.000 2.117 7 D HA -0.114 4.523 4.640 -0.006 0.000 0.198 7 D C 1.710 178.010 176.300 -0.000 0.000 0.982 7 D CA 0.980 54.980 54.000 -0.000 0.000 0.828 7 D CB 0.028 40.828 40.800 -0.000 0.000 0.967 7 D HN -0.028 nan 8.370 nan 0.000 0.464 8 K N -0.008 120.392 120.400 -0.000 0.000 2.148 8 K HA -0.027 4.289 4.320 -0.006 0.000 0.204 8 K C 2.068 178.668 176.600 0.000 0.000 1.050 8 K CA 0.524 56.811 56.287 0.000 0.000 0.942 8 K CB -0.032 32.468 32.500 0.000 0.000 0.724 8 K HN 0.093 nan 8.250 nan 0.000 0.446 9 I N 1.127 121.697 120.570 0.000 0.000 2.226 9 I HA -0.255 3.911 4.170 -0.006 0.000 0.245 9 I C 2.141 178.258 176.117 -0.000 0.000 1.100 9 I CA 1.109 62.409 61.300 0.000 0.000 1.374 9 I CB -0.076 37.924 38.000 0.000 0.000 1.057 9 I HN 0.166 nan 8.210 nan 0.000 0.413 10 E N 0.638 120.838 120.200 -0.000 0.000 2.110 10 E HA -0.213 4.134 4.350 -0.006 0.000 0.193 10 E C 2.030 178.630 176.600 -0.000 0.000 0.988 10 E CA 1.113 57.513 56.400 -0.000 0.000 0.804 10 E CB -0.171 29.529 29.700 -0.000 0.000 0.745 10 E HN 0.581 nan 8.360 nan 0.000 0.458 11 E N 0.294 120.493 120.200 -0.000 0.000 2.107 11 E HA -0.057 4.290 4.350 -0.006 0.000 0.191 11 E C 2.281 178.881 176.600 -0.000 0.000 0.982 11 E CA 0.432 56.832 56.400 -0.000 0.000 0.809 11 E CB -0.023 29.677 29.700 -0.000 0.000 0.756 11 E HN 0.259 nan 8.360 nan 0.000 0.459 12 I N 1.189 121.759 120.570 0.000 0.000 2.315 12 I HA -0.218 3.949 4.170 -0.006 0.000 0.248 12 I C 2.332 178.449 176.117 0.000 0.000 1.117 12 I CA 1.001 62.301 61.300 0.000 0.000 1.404 12 I CB -0.157 37.843 38.000 0.000 0.000 1.071 12 I HN 0.104 nan 8.210 nan 0.000 0.419 13 E N 0.568 120.768 120.200 0.000 0.000 2.047 13 E HA -0.214 4.133 4.350 -0.006 0.000 0.191 13 E C 2.333 178.933 176.600 -0.000 0.000 0.987 13 E CA 1.774 58.174 56.400 -0.000 0.000 0.799 13 E CB -0.007 29.692 29.700 -0.000 0.000 0.752 13 E HN 0.483 nan 8.360 nan 0.000 0.449 14 S N 0.878 116.578 115.700 -0.000 0.000 2.383 14 S HA -0.185 4.282 4.470 -0.006 0.000 0.227 14 S C 1.942 176.541 174.600 -0.000 0.000 1.026 14 S CA 1.401 59.601 58.200 -0.000 0.000 0.981 14 S CB -0.067 63.133 63.200 -0.000 0.000 0.818 14 S HN -0.008 nan 8.310 nan 0.000 0.472 15 K N 1.171 121.571 120.400 -0.000 0.000 2.103 15 K HA 0.053 4.370 4.320 -0.006 0.000 0.204 15 K C 2.474 179.074 176.600 0.000 0.000 1.052 15 K CA 1.310 57.597 56.287 -0.000 0.000 0.945 15 K CB -0.450 32.050 32.500 0.000 0.000 0.722 15 K HN 0.595 nan 8.250 nan 0.000 0.443 16 Q N 0.182 119.982 119.800 0.000 0.000 2.084 16 Q HA -0.197 4.140 4.340 -0.006 0.000 0.202 16 Q C 1.558 177.558 176.000 0.000 0.000 0.978 16 Q CA 1.722 57.525 55.803 0.000 0.000 0.844 16 Q CB 0.035 28.773 28.738 0.000 0.000 0.898 16 Q HN 0.062 nan 8.270 nan 0.000 0.426 17 K N 0.264 120.664 120.400 -0.000 0.000 2.103 17 K HA -0.119 4.197 4.320 -0.006 0.000 0.207 17 K C 2.020 178.620 176.600 -0.000 0.000 1.048 17 K CA 1.211 57.498 56.287 -0.000 0.000 0.930 17 K CB 0.094 32.594 32.500 -0.001 0.000 0.716 17 K HN 0.038 nan 8.250 nan 0.000 0.444 18 K N 0.340 120.740 120.400 -0.000 0.000 2.057 18 K HA -0.052 4.265 4.320 -0.006 0.000 0.207 18 K C 2.151 178.751 176.600 -0.000 0.000 1.049 18 K CA 1.228 57.514 56.287 -0.001 0.000 0.931 18 K CB -0.324 32.176 32.500 -0.000 0.000 0.714 18 K HN 0.196 nan 8.250 nan 0.000 0.440 19 I N 1.245 121.815 120.570 0.000 0.000 2.179 19 I HA -0.284 3.883 4.170 -0.006 0.000 0.242 19 I C 2.111 178.228 176.117 0.001 0.000 1.088 19 I CA 1.397 62.697 61.300 0.001 0.000 1.357 19 I CB -0.197 37.803 38.000 0.001 0.000 1.051 19 I HN 0.232 nan 8.210 nan 0.000 0.409 20 E N 0.361 120.561 120.200 0.000 0.000 2.110 20 E HA -0.241 4.105 4.350 -0.006 0.000 0.193 20 E C 1.911 178.511 176.600 0.000 0.000 0.988 20 E CA 1.119 57.519 56.400 0.000 0.000 0.804 20 E CB -0.261 29.439 29.700 0.000 0.000 0.745 20 E HN 0.473 nan 8.360 nan 0.000 0.458 21 N N 0.550 119.250 118.700 -0.000 0.000 2.188 21 N HA -0.198 4.538 4.740 -0.006 0.000 0.184 21 N C 1.862 177.371 175.510 -0.001 0.000 1.018 21 N CA 0.904 53.954 53.050 -0.001 0.000 0.858 21 N CB 0.175 38.661 38.487 -0.002 0.000 0.989 21 N HN 0.036 nan 8.380 nan 0.000 0.426 22 E N 1.128 121.328 120.200 -0.000 0.000 2.072 22 E HA -0.023 4.323 4.350 -0.006 0.000 0.191 22 E C 2.013 178.613 176.600 0.001 0.000 0.985 22 E CA 0.752 57.152 56.400 -0.000 0.000 0.801 22 E CB -0.156 29.544 29.700 0.000 0.000 0.750 22 E HN 0.362 nan 8.360 nan 0.000 0.452 23 I N 0.421 120.992 120.570 0.001 0.000 2.208 23 I HA -0.317 3.849 4.170 -0.006 0.000 0.245 23 I C 2.324 178.442 176.117 0.002 0.000 1.097 23 I CA 1.166 62.467 61.300 0.002 0.000 1.363 23 I CB -0.393 37.609 38.000 0.002 0.000 1.051 23 I HN 0.204 nan 8.210 nan 0.000 0.413 24 A N 0.669 123.490 122.820 0.001 0.000 1.902 24 A HA -0.191 4.125 4.320 -0.006 0.000 0.217 24 A C 2.398 179.982 177.584 -0.000 0.000 1.181 24 A CA 1.374 53.411 52.037 0.000 0.000 0.623 24 A CB -0.512 18.487 19.000 -0.001 0.000 0.818 24 A HN 0.315 nan 8.150 nan 0.000 0.443 25 R N -0.675 119.825 120.500 -0.001 0.000 2.075 25 R HA -0.026 4.311 4.340 -0.006 0.000 0.232 25 R C 2.007 178.307 176.300 0.000 0.000 1.126 25 R CA 1.504 57.602 56.100 -0.002 0.000 0.963 25 R CB -0.488 29.810 30.300 -0.003 0.000 0.858 25 R HN 0.564 nan 8.270 nan 0.000 0.435 26 I N 1.076 121.647 120.570 0.002 0.000 2.208 26 I HA -0.310 3.856 4.170 -0.006 0.000 0.245 26 I C 2.138 178.259 176.117 0.007 0.000 1.097 26 I CA 1.530 62.833 61.300 0.005 0.000 1.363 26 I CB -0.161 37.842 38.000 0.005 0.000 1.051 26 I HN 0.130 nan 8.210 nan 0.000 0.413 27 K N 0.560 120.964 120.400 0.007 0.000 2.097 27 K HA -0.225 4.091 4.320 -0.006 0.000 0.206 27 K C 2.152 178.757 176.600 0.010 0.000 1.049 27 K CA 1.285 57.578 56.287 0.009 0.000 0.933 27 K CB -0.115 32.390 32.500 0.008 0.000 0.717 27 K HN 0.187 nan 8.250 nan 0.000 0.442 28 K N 0.949 121.351 120.400 0.004 0.000 2.025 28 K HA -0.142 4.175 4.320 -0.006 0.000 0.207 28 K C 2.094 178.696 176.600 0.003 0.000 1.049 28 K CA 0.913 57.200 56.287 0.000 0.000 0.933 28 K CB -0.075 32.420 32.500 -0.008 0.000 0.714 28 K HN -0.015 nan 8.250 nan 0.000 0.438 29 L N 1.262 122.488 121.223 0.004 0.000 2.046 29 L HA -0.100 4.236 4.340 -0.006 0.000 0.208 29 L C 2.032 178.915 176.870 0.022 0.000 1.077 29 L CA 1.327 56.172 54.840 0.008 0.000 0.747 29 L CB -0.649 41.414 42.059 0.007 0.000 0.896 29 L HN 0.282 nan 8.230 nan 0.000 0.432 30 L N -0.644 120.593 121.223 0.023 0.000 2.083 30 L HA -0.200 4.137 4.340 -0.006 0.000 0.209 30 L C 2.444 179.341 176.870 0.045 0.000 1.083 30 L CA 1.691 56.549 54.840 0.031 0.000 0.752 30 L CB -0.842 41.231 42.059 0.024 0.000 0.899 30 L HN 0.375 nan 8.230 nan 0.000 0.433 31 Q N -0.540 119.286 119.800 0.043 0.000 2.119 31 Q HA -0.127 4.210 4.340 -0.006 0.000 0.201 31 Q C 2.339 178.398 176.000 0.098 0.000 0.972 31 Q CA 1.711 57.552 55.803 0.063 0.000 0.847 31 Q CB -0.376 28.388 28.738 0.043 0.000 0.903 31 Q HN 0.545 nan 8.270 nan 0.000 0.433 32 L N 0.565 121.827 121.223 0.066 0.000 2.093 32 L HA -0.164 4.173 4.340 -0.006 0.000 0.208 32 L C 2.606 179.571 176.870 0.158 0.000 1.085 32 L CA 1.709 56.600 54.840 0.085 0.000 0.755 32 L CB -0.973 41.091 42.059 0.009 0.000 0.904 32 L HN 0.319 nan 8.230 nan 0.000 0.435 33 T N -3.266 111.353 114.554 0.108 0.000 2.821 33 T HA -0.108 4.238 4.350 -0.006 0.000 0.267 33 T C 1.833 176.601 174.700 0.114 0.000 1.046 33 T CA 1.072 63.235 62.100 0.105 0.000 1.139 33 T CB -0.661 68.245 68.868 0.064 0.000 0.871 33 T HN 0.071 nan 8.240 nan 0.000 0.454 34 V N 0.009 119.989 119.914 0.111 0.000 2.295 34 V HA -0.096 4.021 4.120 -0.006 0.000 0.246 34 V C 2.218 178.382 176.094 0.116 0.000 1.049 34 V CA 1.854 64.207 62.300 0.089 0.000 1.024 34 V CB -0.949 30.921 31.823 0.079 0.000 0.648 34 V HN 0.718 nan 8.190 nan 0.000 0.447 35 W N 1.204 122.504 121.300 -0.000 0.000 2.338 35 W HA -0.128 4.532 4.660 -0.000 0.000 0.304 35 W C 2.316 178.835 176.519 -0.000 0.000 1.212 35 W CA 1.936 59.281 57.345 -0.000 0.000 1.264 35 W CB -0.585 28.875 29.460 -0.000 0.000 1.142 35 W HN 0.250 nan 8.180 nan 0.000 0.512 36 G N 0.480 109.494 108.800 0.357 0.000 2.422 36 G HA2 -0.270 3.686 3.960 -0.006 0.000 0.218 36 G HA3 -0.270 3.686 3.960 -0.006 0.000 0.218 36 G C 1.444 176.331 174.900 -0.022 0.000 1.146 36 G CA 1.347 46.566 45.100 0.199 0.000 0.769 36 G HN 0.353 nan 8.290 nan 0.000 0.547 37 I N 0.303 120.865 120.570 -0.014 0.000 2.226 37 I HA -0.122 4.045 4.170 -0.006 0.000 0.245 37 I C 2.673 178.720 176.117 -0.115 0.000 1.100 37 I CA 1.388 62.659 61.300 -0.048 0.000 1.374 37 I CB -0.134 37.855 38.000 -0.018 0.000 1.057 37 I HN 0.132 nan 8.210 nan 0.000 0.413 38 K N 0.557 120.856 120.400 -0.168 0.000 2.057 38 K HA -0.274 4.042 4.320 -0.006 0.000 0.207 38 K C 2.236 178.645 176.600 -0.319 0.000 1.049 38 K CA 1.563 57.718 56.287 -0.221 0.000 0.931 38 K CB 0.003 32.360 32.500 -0.238 0.000 0.714 38 K HN 0.090 nan 8.250 nan 0.000 0.440 39 Q N 0.922 120.418 119.800 -0.507 0.000 2.046 39 Q HA -0.077 4.259 4.340 -0.006 0.000 0.200 39 Q C 1.951 177.787 176.000 -0.274 0.000 0.975 39 Q CA 1.520 56.991 55.803 -0.553 0.000 0.836 39 Q CB -0.177 28.002 28.738 -0.932 0.000 0.896 39 Q HN 0.363 nan 8.270 nan 0.000 0.428 40 L N 0.178 121.288 121.223 -0.188 0.000 2.012 40 L HA -0.252 4.084 4.340 -0.006 0.000 0.210 40 L C 2.735 179.551 176.870 -0.090 0.000 1.073 40 L CA 1.970 56.749 54.840 -0.100 0.000 0.748 40 L CB -0.651 41.373 42.059 -0.059 0.000 0.891 40 L HN 0.449 nan 8.230 nan 0.000 0.431 41 Q N -0.108 119.634 119.800 -0.097 0.000 2.061 41 Q HA -0.245 4.092 4.340 -0.006 0.000 0.204 41 Q C 2.224 178.176 176.000 -0.080 0.000 0.984 41 Q CA 1.965 57.722 55.803 -0.077 0.000 0.846 41 Q CB -0.050 28.643 28.738 -0.074 0.000 0.902 41 Q HN 0.539 nan 8.270 nan 0.000 0.421 42 A N 0.728 123.483 122.820 -0.108 0.000 1.929 42 A HA -0.095 4.222 4.320 -0.006 0.000 0.216 42 A C 2.084 179.621 177.584 -0.078 0.000 1.176 42 A CA 0.903 52.882 52.037 -0.097 0.000 0.628 42 A CB -0.392 18.533 19.000 -0.125 0.000 0.816 42 A HN 0.196 nan 8.150 nan 0.000 0.444 43 R N -0.873 119.576 120.500 -0.085 0.000 2.307 43 R HA 0.102 4.438 4.340 -0.006 0.000 0.199 43 R C 0.837 177.112 176.300 -0.041 0.000 1.000 43 R CA 0.639 56.704 56.100 -0.058 0.000 1.023 43 R CB -0.232 30.034 30.300 -0.057 0.000 0.908 43 R HN 0.532 nan 8.270 nan 0.000 0.473 44 I N -0.551 119.993 120.570 -0.043 0.000 3.718 44 I HA 0.030 4.197 4.170 -0.006 0.000 0.297 44 I C 1.196 177.296 176.117 -0.028 0.000 1.220 44 I CA 0.150 61.431 61.300 -0.031 0.000 1.381 44 I CB 0.074 38.057 38.000 -0.029 0.000 1.238 44 I HN -0.067 nan 8.210 nan 0.000 0.448 45 L N 0.000 121.203 121.223 -0.034 0.000 2.949 45 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 45 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 45 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 45 L HN 0.000 nan 8.230 nan 0.000 0.502