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 1lfc_1_A DATA FIRST_RESID 1 DATA SEQUENCE FKcRRWQWRM KKLGAPSITc VRRAF 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 F HA 0.000 4.510 4.527 -0.029 0.000 0.279 1 F C 0.000 175.830 175.800 0.050 0.000 0.967 1 F CA 0.000 58.010 58.000 0.017 0.000 1.383 1 F CB 0.000 39.006 39.000 0.010 0.000 1.145 2 K N 7.726 127.806 120.400 -0.534 0.000 2.616 2 K HA 0.341 4.523 4.320 -0.230 0.000 0.241 2 K C -1.559 174.694 176.600 -0.580 0.000 0.961 2 K CA -0.850 55.208 56.287 -0.382 0.000 0.942 2 K CB 1.908 34.326 32.500 -0.137 0.000 1.153 2 K HN 0.268 8.175 8.250 -0.573 0.000 0.452 3 c N 4.024 122.271 118.600 -0.589 0.000 2.827 3 c HA 0.006 4.427 4.570 -0.734 -0.291 0.256 3 c C 0.297 174.210 174.090 -0.294 0.000 2.097 3 c CA 0.249 56.230 56.329 -0.580 0.000 1.849 3 c CB 0.747 42.819 42.510 -0.730 0.000 1.926 3 c HN 0.643 8.641 8.230 -0.387 0.000 0.582 4 R N -0.832 119.488 120.500 -0.301 0.000 2.771 4 R HA 0.102 4.404 4.340 -0.063 0.000 0.177 4 R C -1.176 175.067 176.300 -0.096 0.000 0.937 4 R CA 0.240 56.257 56.100 -0.137 0.000 1.536 4 R CB 1.416 31.632 30.300 -0.141 0.000 1.696 4 R HN 0.311 8.285 8.270 -0.493 0.000 0.550 5 R N 0.676 121.047 120.500 -0.215 0.000 2.855 5 R HA 0.202 4.553 4.340 0.019 0.000 0.261 5 R C -1.882 174.311 176.300 -0.178 0.000 1.826 5 R CA -0.680 55.358 56.100 -0.103 0.000 1.435 5 R CB 0.669 30.919 30.300 -0.085 0.000 1.383 5 R HN -0.123 7.918 8.270 -0.382 0.000 0.583 6 W N 1.810 123.040 121.300 -0.116 0.000 2.724 6 W HA -0.042 4.791 4.660 -0.168 -0.274 0.347 6 W C 0.112 176.512 176.519 -0.198 0.000 1.338 6 W CA -0.609 56.623 57.345 -0.187 0.000 1.450 6 W CB -0.294 29.011 29.460 -0.259 0.000 1.534 6 W HN -0.136 8.253 8.180 0.348 0.000 0.508 7 Q N 3.918 123.705 119.800 -0.021 0.000 2.337 7 Q HA 0.049 4.444 4.340 0.092 0.000 0.255 7 Q C -0.094 175.938 176.000 0.053 0.000 0.997 7 Q CA -1.444 54.381 55.803 0.035 0.000 0.925 7 Q CB 1.149 29.898 28.738 0.018 0.000 1.212 7 Q HN -0.202 8.011 8.270 -0.094 0.000 0.436 8 W N 8.196 129.554 121.300 0.098 0.000 2.812 8 W HA -0.275 4.555 4.660 0.103 -0.108 0.366 8 W C -0.211 176.343 176.519 0.060 0.000 1.373 8 W CA 1.612 59.007 57.345 0.083 0.000 1.374 8 W CB -0.443 29.053 29.460 0.060 0.000 1.500 8 W HN 0.522 8.886 8.180 0.306 0.000 0.568 9 R N 3.535 124.182 120.500 0.244 0.000 2.668 9 R HA 0.046 4.467 4.340 0.136 0.000 0.268 9 R C 0.256 176.667 176.300 0.186 0.000 1.232 9 R CA -0.571 55.629 56.100 0.165 0.000 1.166 9 R CB 1.138 31.498 30.300 0.101 0.000 1.179 9 R HN 0.753 8.984 8.270 0.174 0.144 0.606 10 M N -0.054 119.619 119.600 0.122 0.000 2.255 10 M HA 0.016 4.560 4.480 0.108 0.000 0.336 10 M C -0.208 176.152 176.300 0.101 0.000 1.135 10 M CA 1.089 56.450 55.300 0.102 0.000 1.145 10 M CB 0.178 32.818 32.600 0.067 0.000 1.473 10 M HN 0.146 8.493 8.290 0.095 0.000 0.462 11 K N -0.220 120.233 120.400 0.088 0.000 2.078 11 K HA 0.089 4.451 4.320 0.071 0.000 0.250 11 K C -0.740 175.892 176.600 0.054 0.000 0.774 11 K CA -0.987 55.347 56.287 0.079 0.000 0.630 11 K CB 2.326 34.895 32.500 0.116 0.000 1.548 11 K HN -0.044 8.252 8.250 0.076 0.000 0.424 12 K N -0.555 119.874 120.400 0.049 0.000 2.351 12 K HA -0.124 4.212 4.320 0.027 0.000 0.255 12 K C 0.384 176.997 176.600 0.022 0.000 1.108 12 K CA 0.595 56.901 56.287 0.031 0.000 0.813 12 K CB 0.208 32.726 32.500 0.030 0.000 1.073 12 K HN 0.159 8.444 8.250 0.058 0.000 0.511 13 L N -3.547 117.684 121.223 0.012 0.000 2.416 13 L HA 0.113 4.455 4.340 0.003 0.000 0.272 13 L C 1.316 178.182 176.870 -0.007 0.000 1.161 13 L CA 0.985 55.827 54.840 0.003 0.000 0.845 13 L CB -0.255 41.804 42.059 0.001 0.000 1.119 13 L HN -0.185 8.053 8.230 0.013 0.000 0.464 14 G N 1.744 110.533 108.800 -0.017 0.000 2.421 14 G HA2 -0.423 3.509 3.960 -0.048 0.000 0.300 14 G HA3 -0.423 3.514 3.960 -0.039 0.000 0.300 14 G C -0.962 173.907 174.900 -0.051 0.000 0.974 14 G CA 0.038 45.115 45.100 -0.039 0.000 1.062 14 G HN 0.575 8.857 8.290 -0.013 0.000 0.514 15 A N -0.768 122.031 122.820 -0.035 0.000 2.626 15 A HA 0.210 4.475 4.320 -0.093 0.000 0.293 15 A C -2.861 174.745 177.584 0.037 0.000 1.111 15 A CA -1.282 50.738 52.037 -0.028 0.000 0.874 15 A CB 1.746 20.753 19.000 0.011 0.000 1.451 15 A HN -0.368 7.770 8.150 -0.017 0.001 0.396 16 P HA 0.360 4.970 4.420 0.193 -0.075 0.279 16 P C -1.615 176.042 177.300 0.595 0.000 1.282 16 P CA -1.222 62.020 63.100 0.238 0.000 0.788 16 P CB 1.537 33.330 31.700 0.155 0.000 1.139 17 S N -0.611 115.466 115.700 0.629 0.000 2.652 17 S HA 0.241 4.966 4.470 0.424 0.000 0.252 17 S C -0.905 173.716 174.600 0.034 0.000 1.219 17 S CA -1.061 57.356 58.200 0.361 0.000 1.151 17 S CB 1.376 64.691 63.200 0.192 0.000 1.080 17 S HN 0.462 9.025 8.310 0.514 0.055 0.481 18 I N 8.004 128.141 120.570 -0.722 0.000 2.494 18 I HA -0.112 3.933 4.170 -0.472 -0.159 0.289 18 I C -0.765 175.287 176.117 -0.109 0.000 1.106 18 I CA 0.534 61.355 61.300 -0.799 0.000 1.369 18 I CB 0.599 37.413 38.000 -1.976 0.000 1.410 18 I HN 0.541 7.857 8.210 -1.490 0.000 0.523 19 T N 9.241 123.842 114.554 0.078 0.000 2.938 19 T HA 0.205 4.813 4.350 0.430 0.000 0.285 19 T C -2.072 172.504 174.700 -0.206 0.000 1.028 19 T CA -1.275 60.941 62.100 0.193 0.000 1.005 19 T CB 1.816 70.703 68.868 0.031 0.000 1.157 19 T HN -0.194 8.037 8.240 -0.015 0.000 0.550 20 c N 3.591 121.761 118.600 -0.717 0.000 2.555 20 c HA 0.130 3.151 4.570 -2.582 0.000 0.385 20 c C 0.308 174.021 174.090 -0.627 0.000 1.296 20 c CA 0.318 55.804 56.329 -1.405 0.000 1.757 20 c CB -0.530 41.452 42.510 -0.881 0.000 2.445 20 c HN 0.074 8.155 8.230 -0.250 0.000 0.571 21 V N 5.895 125.451 119.914 -0.596 0.000 3.099 21 V HA 0.322 4.303 4.120 -0.231 0.000 0.356 21 V C -1.243 174.692 176.094 -0.266 0.000 1.364 21 V CA -0.881 61.234 62.300 -0.308 0.000 1.229 21 V CB 0.305 31.991 31.823 -0.229 0.000 1.227 21 V HN 0.057 7.759 8.190 -0.814 0.000 0.493 22 R N -0.627 119.682 120.500 -0.318 0.000 2.563 22 R HA 0.148 4.390 4.340 -0.164 0.000 0.262 22 R C -1.899 174.256 176.300 -0.242 0.000 1.128 22 R CA -0.087 55.868 56.100 -0.241 0.000 0.969 22 R CB 3.929 34.071 30.300 -0.263 0.000 1.251 22 R HN -0.700 7.230 8.270 -0.417 0.089 0.442 23 R N 2.884 123.309 120.500 -0.124 0.000 3.585 23 R HA 0.204 4.555 4.340 0.017 0.000 0.324 23 R C -1.206 174.977 176.300 -0.195 0.000 1.372 23 R CA -0.839 55.249 56.100 -0.021 0.000 1.291 23 R CB -0.342 30.012 30.300 0.091 0.000 1.470 23 R HN 0.323 8.531 8.270 -0.102 0.000 0.633 24 A N 0.950 123.606 122.820 -0.275 0.000 2.404 24 A HA 0.041 4.311 4.320 -0.084 0.000 0.273 24 A C -0.412 177.089 177.584 -0.139 0.000 1.144 24 A CA -0.430 51.511 52.037 -0.160 0.000 0.806 24 A CB 0.443 19.365 19.000 -0.130 0.000 1.080 24 A HN -0.554 7.322 8.150 -0.351 0.064 0.509 25 F N 0.000 119.938 119.950 -0.021 0.000 0.000 25 F HA 0.000 4.569 4.527 0.069 0.000 0.000 25 F CA 0.000 58.009 58.000 0.015 0.000 0.000 25 F CB 0.000 39.013 39.000 0.021 0.000 0.000 25 F HN 0.000 8.357 8.300 0.095 0.000 0.000