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 1lmm_1_A DATA FIRST_RESID 1 DATA SEQUENCE EDcIPKWKGc VNRHGDccEG LEcWKRRRSF EVcVPKTPKT 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 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 1 E C 0.000 176.596 176.600 -0.006 0.000 1.382 1 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 1 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 2 D N 2.118 122.514 120.400 -0.006 0.000 2.378 2 D HA -0.016 4.619 4.640 -0.008 0.000 0.238 2 D C 0.039 176.334 176.300 -0.009 0.000 1.180 2 D CA 0.362 54.358 54.000 -0.008 0.000 0.895 2 D CB 1.402 42.198 40.800 -0.008 0.000 1.192 2 D HN -0.023 8.344 8.370 -0.006 0.000 0.438 3 c N -0.664 117.930 118.600 -0.011 0.000 2.713 3 c HA 0.006 4.568 4.570 -0.014 0.000 0.330 3 c C -0.319 173.762 174.090 -0.015 0.000 1.416 3 c CA -0.608 55.713 56.329 -0.014 0.000 2.351 3 c CB 0.536 43.037 42.510 -0.015 0.000 2.388 3 c HN 0.266 8.490 8.230 -0.010 0.000 0.729 4 I N 2.374 122.931 120.570 -0.021 0.000 2.517 4 I HA 0.059 4.215 4.170 -0.023 0.000 0.285 4 I C -1.426 174.679 176.117 -0.020 0.000 1.106 4 I CA -3.236 58.049 61.300 -0.025 0.000 1.402 4 I CB -1.786 36.191 38.000 -0.038 0.000 1.399 4 I HN 0.265 8.461 8.210 -0.023 0.000 0.535 5 P HA 0.048 4.471 4.420 0.005 0.000 0.266 5 P C -0.913 176.400 177.300 0.023 0.000 1.195 5 P CA -0.418 62.684 63.100 0.003 0.000 0.768 5 P CB 0.641 32.343 31.700 0.002 0.000 0.838 6 K N -0.725 119.714 120.400 0.064 0.000 2.258 6 K HA -0.348 4.020 4.320 0.081 0.000 0.264 6 K C -0.019 176.763 176.600 0.304 0.000 1.007 6 K CA 0.138 56.522 56.287 0.162 0.000 0.941 6 K CB 0.556 33.197 32.500 0.235 0.000 0.966 6 K HN -0.169 8.110 8.250 0.049 0.000 0.480 7 W N -4.261 116.983 121.300 -0.093 0.000 4.551 7 W HA -0.396 4.222 4.660 -0.069 0.000 0.343 7 W C -0.970 175.505 176.519 -0.073 0.000 1.269 7 W CA 1.616 58.921 57.345 -0.067 0.000 0.799 7 W CB -2.584 26.857 29.460 -0.033 0.000 2.352 7 W HN 0.206 8.460 8.180 0.124 0.000 1.462 8 K N -1.631 118.796 120.400 0.043 0.000 2.156 8 K HA 0.278 4.584 4.320 -0.022 0.000 0.250 8 K C 0.051 176.523 176.600 -0.213 0.000 0.955 8 K CA -2.102 54.153 56.287 -0.054 0.000 0.855 8 K CB 1.960 34.434 32.500 -0.043 0.000 1.101 8 K HN -0.821 7.406 8.250 0.013 0.031 0.434 9 G N -0.245 108.310 108.800 -0.408 0.000 2.818 9 G HA2 -0.196 3.239 3.960 -1.086 0.000 0.235 9 G HA3 -0.196 3.082 3.960 -1.135 0.000 0.235 9 G C -0.002 174.630 174.900 -0.447 0.000 1.244 9 G CA 0.963 45.572 45.100 -0.820 0.000 0.853 9 G HN 0.160 8.249 8.290 -0.335 0.000 0.596 10 c N 1.463 119.816 118.600 -0.411 0.000 2.799 10 c HA 0.166 4.623 4.570 -0.188 0.000 0.267 10 c C 0.155 174.248 174.090 0.005 0.000 1.257 10 c CA -0.878 55.320 56.329 -0.219 0.000 1.702 10 c CB -1.000 41.293 42.510 -0.362 0.000 1.934 10 c HN -0.143 7.748 8.230 -0.564 0.000 0.594 11 V N 0.629 120.578 119.914 0.058 0.000 3.239 11 V HA -0.448 3.873 4.120 0.336 0.000 0.297 11 V C -0.860 175.296 176.094 0.103 0.000 1.206 11 V CA 2.017 64.422 62.300 0.174 0.000 1.325 11 V CB 0.260 32.144 31.823 0.101 0.000 0.981 11 V HN -0.173 7.891 8.190 -0.125 0.051 0.513 12 N N 3.760 122.510 118.700 0.084 0.000 2.606 12 N HA -0.261 4.497 4.740 0.030 0.000 0.274 12 N C -0.879 174.665 175.510 0.058 0.000 1.242 12 N CA 0.613 53.691 53.050 0.046 0.000 0.648 12 N CB -0.502 37.999 38.487 0.024 0.000 0.904 12 N HN 0.182 8.607 8.380 0.074 0.000 0.550 13 R N -4.129 116.406 120.500 0.057 0.000 3.590 13 R HA -0.451 3.915 4.340 0.043 0.000 0.463 13 R C -0.472 175.913 176.300 0.142 0.000 0.657 13 R CA 0.847 56.986 56.100 0.065 0.000 1.512 13 R CB -2.051 28.273 30.300 0.040 0.000 2.154 13 R HN 0.358 8.649 8.270 0.034 0.000 0.409 14 H N -0.042 119.026 119.070 -0.002 0.000 2.939 14 H HA -0.299 4.469 4.556 -0.005 -0.215 0.313 14 H C 0.607 175.932 175.328 -0.005 0.000 0.949 14 H CA 1.250 57.298 56.048 0.001 0.000 1.000 14 H CB -1.536 28.237 29.762 0.019 0.000 1.600 14 H HN -0.191 8.112 8.280 0.224 0.111 0.344 15 G N 0.666 109.457 108.800 -0.015 0.000 2.181 15 G HA2 -0.335 3.578 3.960 -0.077 0.000 0.152 15 G HA3 -0.335 3.614 3.960 -0.018 0.000 0.152 15 G C -0.437 174.450 174.900 -0.022 0.000 1.026 15 G CA 0.031 45.109 45.100 -0.037 0.000 0.699 15 G HN 0.247 8.515 8.290 -0.038 0.000 0.497 16 D N -0.496 119.892 120.400 -0.021 0.000 2.395 16 D HA 0.156 4.788 4.640 -0.013 0.000 0.226 16 D C -0.260 176.019 176.300 -0.035 0.000 1.146 16 D CA -0.702 53.288 54.000 -0.018 0.000 0.830 16 D CB 0.173 40.970 40.800 -0.005 0.000 0.958 16 D HN -0.149 8.207 8.370 -0.023 0.000 0.501 17 c N -2.812 115.755 118.600 -0.054 0.000 2.652 17 c HA -0.159 4.369 4.570 -0.071 0.000 0.401 17 c C 1.129 175.189 174.090 -0.050 0.000 1.292 17 c CA 0.384 56.672 56.329 -0.067 0.000 1.785 17 c CB -0.621 41.833 42.510 -0.094 0.000 2.659 17 c HN -0.078 8.019 8.230 -0.060 0.096 0.634 18 c N 3.996 122.568 118.600 -0.047 0.000 7.308 18 c HA -0.116 4.436 4.570 -0.029 0.000 0.282 18 c C 0.208 174.276 174.090 -0.036 0.000 1.251 18 c CA 0.861 57.169 56.329 -0.035 0.000 1.960 18 c CB 0.193 42.685 42.510 -0.030 0.000 1.904 18 c HN 0.534 8.732 8.230 -0.053 0.000 0.355 19 E N 0.989 121.167 120.200 -0.037 0.000 4.318 19 E HA -0.114 4.219 4.350 -0.028 0.000 0.486 19 E C 0.058 176.631 176.600 -0.045 0.000 1.535 19 E CA 0.280 56.659 56.400 -0.036 0.000 3.006 19 E CB 0.438 30.118 29.700 -0.033 0.000 1.318 19 E HN 0.048 8.386 8.360 -0.037 0.000 0.636 20 G N -1.712 107.061 108.800 -0.045 0.000 3.295 20 G HA2 -0.007 3.926 3.960 -0.045 0.000 0.231 20 G HA3 -0.007 3.928 3.960 -0.041 0.000 0.231 20 G C -1.126 173.726 174.900 -0.080 0.000 1.277 20 G CA -0.180 44.890 45.100 -0.050 0.000 1.013 20 G HN 0.003 8.269 8.290 -0.039 0.000 0.509 21 L N -1.255 119.907 121.223 -0.102 0.000 2.456 21 L HA -0.065 4.255 4.340 -0.189 -0.094 0.272 21 L C -0.521 176.233 176.870 -0.194 0.000 1.189 21 L CA -0.052 54.688 54.840 -0.166 0.000 0.846 21 L CB 0.731 42.692 42.059 -0.164 0.000 1.111 21 L HN -0.750 7.298 8.230 -0.085 0.130 0.475 22 E N -0.439 119.580 120.200 -0.301 0.000 2.179 22 E HA 0.262 4.513 4.350 -0.164 0.000 0.275 22 E C -1.135 175.230 176.600 -0.392 0.000 0.945 22 E CA -2.201 54.032 56.400 -0.277 0.000 0.792 22 E CB 1.692 31.269 29.700 -0.205 0.000 1.125 22 E HN -0.077 8.043 8.360 -0.400 0.000 0.397 23 c N 4.531 123.009 118.600 -0.203 0.000 2.442 23 c HA 0.026 4.599 4.570 -0.245 -0.150 0.362 23 c C -0.364 173.737 174.090 0.018 0.000 1.242 23 c CA 0.423 56.653 56.329 -0.164 0.000 1.741 23 c CB -1.446 40.980 42.510 -0.140 0.000 2.378 23 c HN 0.734 8.888 8.230 -0.127 0.000 0.549 24 W N 9.212 130.423 121.300 -0.149 0.000 2.335 24 W HA 0.152 4.750 4.660 -0.104 0.000 0.307 24 W C -0.725 175.737 176.519 -0.095 0.000 1.117 24 W CA -3.110 54.159 57.345 -0.127 0.000 1.228 24 W CB 0.718 30.081 29.460 -0.162 0.000 1.240 24 W HN 0.690 8.716 8.180 -0.102 0.093 0.468 25 K N 3.358 123.842 120.400 0.141 0.000 2.276 25 K HA 0.058 4.580 4.320 0.105 -0.138 0.283 25 K C -0.216 176.423 176.600 0.064 0.000 1.044 25 K CA -0.821 55.518 56.287 0.087 0.000 0.944 25 K CB 0.119 32.651 32.500 0.054 0.000 1.012 25 K HN 0.177 8.507 8.250 0.132 0.000 0.472 26 R N 4.667 125.218 120.500 0.086 0.000 3.066 26 R HA -0.027 4.333 4.340 0.034 0.000 0.220 26 R C 1.103 177.415 176.300 0.019 0.000 1.122 26 R CA -0.170 55.962 56.100 0.053 0.000 1.083 26 R CB 0.551 30.898 30.300 0.078 0.000 0.947 26 R HN -0.120 8.228 8.270 0.130 0.000 0.495 27 R N -0.768 119.736 120.500 0.008 0.000 2.062 27 R HA -0.171 4.162 4.340 -0.012 0.000 0.231 27 R C 1.142 177.439 176.300 -0.004 0.000 1.136 27 R CA 2.483 58.580 56.100 -0.005 0.000 0.948 27 R CB 0.066 30.361 30.300 -0.008 0.000 0.845 27 R HN 0.260 8.538 8.270 0.013 0.000 0.430 28 R N -3.928 116.565 120.500 -0.010 0.000 2.428 28 R HA 0.106 4.441 4.340 -0.009 0.000 0.193 28 R C -0.352 175.925 176.300 -0.039 0.000 0.852 28 R CA -0.061 56.026 56.100 -0.021 0.000 1.055 28 R CB 0.788 31.069 30.300 -0.033 0.000 1.343 28 R HN -0.125 8.138 8.270 -0.011 0.000 0.655 29 S N 0.785 116.440 115.700 -0.076 0.000 2.611 29 S HA -0.110 4.178 4.470 -0.304 0.000 0.252 29 S C 0.598 175.183 174.600 -0.025 0.000 1.369 29 S CA 0.639 58.718 58.200 -0.202 0.000 0.975 29 S CB 0.488 63.523 63.200 -0.274 0.000 0.937 29 S HN -0.447 7.828 8.310 -0.058 0.000 0.584 30 F N -1.777 118.205 119.950 0.054 0.000 2.228 30 F HA 0.110 4.684 4.527 0.077 0.000 0.280 30 F C 0.130 175.933 175.800 0.004 0.000 1.235 30 F CA -1.685 56.348 58.000 0.055 0.000 1.235 30 F CB -0.513 38.544 39.000 0.095 0.000 1.506 30 F HN -0.015 7.691 8.300 -0.990 0.000 0.502 31 E N -2.330 117.996 120.200 0.210 0.000 2.249 31 E HA 0.602 5.175 4.350 0.120 -0.151 0.263 31 E C -1.315 175.224 176.600 -0.103 0.000 0.950 31 E CA -2.127 54.297 56.400 0.040 0.000 0.827 31 E CB 3.180 32.848 29.700 -0.052 0.000 1.220 31 E HN -0.298 8.132 8.360 0.117 0.000 0.411 32 V N -6.832 113.025 119.914 -0.095 0.000 2.577 32 V HA 0.685 4.893 4.120 -0.223 -0.222 0.303 32 V C 0.177 176.121 176.094 -0.251 0.000 1.042 32 V CA -2.232 59.959 62.300 -0.181 0.000 0.872 32 V CB 2.376 34.114 31.823 -0.141 0.000 0.998 32 V HN 0.277 8.348 8.190 -0.023 0.105 0.423 33 c N 7.562 126.018 118.600 -0.239 0.000 2.633 33 c HA -0.126 4.311 4.570 -0.310 -0.054 0.415 33 c C -0.414 173.450 174.090 -0.376 0.000 1.393 33 c CA 1.162 57.325 56.329 -0.277 0.000 1.700 33 c CB -2.446 39.956 42.510 -0.180 0.000 2.541 33 c HN 0.346 8.456 8.230 -0.200 0.000 0.603 34 V N -0.308 119.269 119.914 -0.562 0.000 2.407 34 V HA 0.614 4.432 4.120 -0.503 0.000 0.291 34 V C -2.275 173.540 176.094 -0.464 0.000 1.018 34 V CA -3.952 57.952 62.300 -0.660 0.000 0.842 34 V CB 1.710 32.810 31.823 -1.204 0.000 0.996 34 V HN 1.003 8.702 8.190 -0.605 0.128 0.426 35 P HA 0.039 4.374 4.420 -0.140 0.000 0.264 35 P C -0.782 176.433 177.300 -0.142 0.000 1.193 35 P CA 0.019 63.036 63.100 -0.139 0.000 0.763 35 P CB 0.254 31.929 31.700 -0.042 0.000 0.810 36 K N 1.700 122.030 120.400 -0.116 0.000 1.969 36 K HA -0.229 4.034 4.320 -0.095 0.000 0.223 36 K C 0.150 176.734 176.600 -0.028 0.000 1.048 36 K CA 1.858 58.101 56.287 -0.073 0.000 0.983 36 K CB -1.024 31.449 32.500 -0.044 0.000 0.738 36 K HN 0.188 8.372 8.250 -0.110 0.000 0.446 37 T N 2.639 117.184 114.554 -0.014 0.000 2.901 37 T HA 0.112 4.470 4.350 0.013 0.000 0.301 37 T C -1.276 173.431 174.700 0.013 0.000 1.012 37 T CA -1.528 60.575 62.100 0.004 0.000 1.135 37 T CB -0.045 68.825 68.868 0.003 0.000 0.936 37 T HN -0.355 7.873 8.240 -0.020 0.000 0.539 38 P HA 0.178 4.626 4.420 0.046 0.000 0.197 38 P C 0.333 177.647 177.300 0.023 0.000 1.188 38 P CA 0.403 63.525 63.100 0.037 0.000 0.873 38 P CB 0.642 32.374 31.700 0.053 0.000 0.712 39 K N -1.005 119.407 120.400 0.020 0.000 1.979 39 K HA 0.079 4.404 4.320 0.007 0.000 0.213 39 K C 1.159 177.764 176.600 0.008 0.000 1.036 39 K CA 1.532 57.825 56.287 0.011 0.000 0.954 39 K CB -1.262 31.244 32.500 0.011 0.000 0.743 39 K HN 0.258 8.523 8.250 0.025 0.000 0.443 40 T N 0.000 114.559 114.554 0.009 0.000 3.816 40 T HA 0.000 4.352 4.350 0.004 0.000 0.228 40 T CA 0.000 62.104 62.100 0.006 0.000 1.349 40 T CB 0.000 68.872 68.868 0.006 0.000 0.612 40 T HN 0.000 8.247 8.240 0.011 0.000 0.658