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 1jlz_6_A DATA FIRST_RESID 1 DATA SEQUENCE AcGScRKKcK GSGKcINGRc KcY 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 A HA 0.000 4.322 4.320 0.003 0.000 0.244 1 A C 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 0.001 0.000 0.831 2 c N -0.149 118.451 118.600 0.001 0.000 3.096 2 c HA 0.091 4.659 4.570 -0.003 0.000 0.284 2 c C 0.549 174.636 174.090 -0.004 0.000 1.379 2 c CA -0.637 55.691 56.329 -0.001 0.000 1.686 2 c CB 0.255 42.767 42.510 0.002 0.000 2.129 2 c HN -0.023 8.209 8.230 0.002 0.000 0.586 3 G N 0.125 108.924 108.800 -0.002 0.000 2.441 3 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.139 3 G HA3 -0.112 3.845 3.960 -0.005 0.000 0.139 3 G C -0.959 173.939 174.900 -0.003 0.000 1.067 3 G CA -0.427 44.671 45.100 -0.003 0.000 0.766 3 G HN -0.201 8.089 8.290 -0.000 0.000 0.484 4 S N -2.333 113.367 115.700 -0.000 0.000 3.521 4 S HA -0.270 4.201 4.470 0.003 0.000 0.328 4 S C 0.545 175.145 174.600 -0.000 0.000 1.165 4 S CA 0.249 58.450 58.200 0.001 0.000 0.941 4 S CB -0.837 62.363 63.200 -0.000 0.000 0.951 4 S HN 0.058 8.369 8.310 0.001 0.000 0.539 5 c N 0.438 119.037 118.600 -0.002 0.000 2.410 5 c HA -0.204 4.359 4.570 -0.011 0.000 0.281 5 c C 1.922 176.013 174.090 0.002 0.000 1.318 5 c CA 1.789 58.114 56.329 -0.006 0.000 1.776 5 c CB -1.032 41.472 42.510 -0.010 0.000 1.942 5 c HN 0.469 8.670 8.230 -0.001 0.029 0.508 6 R N -1.324 119.182 120.500 0.010 0.000 2.096 6 R HA -0.374 3.982 4.340 0.026 0.000 0.235 6 R C 1.738 178.046 176.300 0.014 0.000 1.127 6 R CA 3.983 60.094 56.100 0.018 0.000 0.968 6 R CB -0.220 30.091 30.300 0.018 0.000 0.861 6 R HN 0.432 8.680 8.270 0.009 0.027 0.440 7 K N -2.190 118.215 120.400 0.008 0.000 2.166 7 K HA -0.159 4.166 4.320 0.008 0.000 0.201 7 K C 2.674 179.276 176.600 0.003 0.000 1.052 7 K CA 2.475 58.766 56.287 0.006 0.000 0.969 7 K CB -0.038 32.464 32.500 0.004 0.000 0.761 7 K HN -0.505 7.638 8.250 0.006 0.111 0.459 8 K N 1.089 121.489 120.400 -0.001 0.000 2.032 8 K HA -0.222 4.096 4.320 -0.004 0.000 0.209 8 K C 1.970 178.567 176.600 -0.005 0.000 1.048 8 K CA 2.741 59.025 56.287 -0.005 0.000 0.927 8 K CB 0.323 32.816 32.500 -0.011 0.000 0.712 8 K HN -0.292 7.889 8.250 -0.001 0.069 0.441 9 c N -1.154 117.443 118.600 -0.004 0.000 2.365 9 c HA 0.173 4.741 4.570 -0.003 0.000 0.386 9 c C -0.743 173.357 174.090 0.016 0.000 1.357 9 c CA -1.403 54.926 56.329 0.000 0.000 1.747 9 c CB -2.333 40.171 42.510 -0.009 0.000 2.487 9 c HN -0.196 7.924 8.230 -0.003 0.109 0.585 10 K N 1.460 121.868 120.400 0.012 0.000 2.237 10 K HA -0.447 4.011 4.320 0.015 -0.129 0.249 10 K C 0.163 176.776 176.600 0.023 0.000 1.351 10 K CA 1.041 57.337 56.287 0.015 0.000 1.325 10 K CB -2.494 30.012 32.500 0.011 0.000 0.752 10 K HN -0.390 7.716 8.250 0.007 0.148 0.510 11 G N 6.177 114.995 108.800 0.029 0.000 1.894 11 G HA2 -0.134 3.843 3.960 0.028 0.000 0.076 11 G HA3 -0.134 3.848 3.960 0.037 0.000 0.076 11 G C -1.509 173.424 174.900 0.055 0.000 0.954 11 G CA -0.381 44.740 45.100 0.036 0.000 1.214 11 G HN -0.180 8.126 8.290 0.028 0.000 0.409 12 S N 5.982 121.732 115.700 0.083 0.000 2.498 12 S HA 0.341 4.884 4.470 0.121 0.000 0.324 12 S C -1.112 173.630 174.600 0.237 0.000 1.071 12 S CA -0.410 57.877 58.200 0.144 0.000 1.113 12 S CB 0.690 63.961 63.200 0.119 0.000 0.976 12 S HN 0.138 8.494 8.310 0.078 0.000 0.462 13 G N 1.603 110.524 108.800 0.202 0.000 3.140 13 G HA2 0.632 4.665 3.960 -0.016 0.000 0.271 13 G HA3 0.632 4.596 3.960 0.007 0.000 0.271 13 G C -2.202 172.717 174.900 0.033 0.000 1.370 13 G CA -0.761 44.377 45.100 0.063 0.000 1.014 13 G HN 0.122 8.511 8.290 0.164 0.000 0.541 14 K N -0.574 119.732 120.400 -0.157 0.000 2.553 14 K HA 0.441 4.783 4.320 0.036 0.000 0.250 14 K C -2.102 174.449 176.600 -0.081 0.000 0.953 14 K CA -0.837 55.385 56.287 -0.109 0.000 0.800 14 K CB 3.736 36.047 32.500 -0.315 0.000 1.243 14 K HN 0.772 8.815 8.250 -0.194 0.091 0.435 15 c N 2.985 121.571 118.600 -0.025 0.000 2.294 15 c HA 1.069 5.844 4.570 -0.037 -0.227 0.319 15 c C -0.305 173.778 174.090 -0.013 0.000 1.164 15 c CA -3.617 52.699 56.329 -0.022 0.000 1.497 15 c CB -1.044 41.461 42.510 -0.008 0.000 2.061 15 c HN 0.538 8.772 8.230 0.006 0.000 0.438 16 I N 0.506 121.063 120.570 -0.022 0.000 2.913 16 I HA 0.384 4.551 4.170 -0.004 0.000 0.302 16 I C -0.698 175.411 176.117 -0.015 0.000 1.246 16 I CA -1.675 59.618 61.300 -0.011 0.000 1.010 16 I CB 2.990 40.986 38.000 -0.006 0.000 1.259 16 I HN 0.360 8.549 8.210 -0.035 0.000 0.434 17 N N 3.237 121.932 118.700 -0.008 0.000 2.725 17 N HA -0.338 4.399 4.740 -0.006 0.000 0.249 17 N C -0.180 175.324 175.510 -0.011 0.000 1.103 17 N CA 0.936 53.980 53.050 -0.009 0.000 0.707 17 N CB -1.214 37.267 38.487 -0.011 0.000 1.043 17 N HN 0.851 9.228 8.380 -0.004 0.000 0.553 18 G N -4.095 104.699 108.800 -0.010 0.000 2.249 18 G HA2 -0.481 3.474 3.960 -0.009 0.000 0.273 18 G HA3 -0.481 3.474 3.960 -0.009 0.000 0.273 18 G C -1.598 173.293 174.900 -0.015 0.000 1.036 18 G CA 0.236 45.330 45.100 -0.010 0.000 0.824 18 G HN 0.310 8.570 8.290 -0.008 0.025 0.504 19 R N -1.742 118.745 120.500 -0.021 0.000 2.725 19 R HA 0.316 4.641 4.340 -0.025 0.000 0.277 19 R C -2.354 173.923 176.300 -0.038 0.000 0.987 19 R CA -1.086 54.997 56.100 -0.028 0.000 0.901 19 R CB 3.839 34.120 30.300 -0.031 0.000 1.207 19 R HN -0.417 7.705 8.270 -0.020 0.136 0.463 20 c N 4.949 123.523 118.600 -0.042 0.000 2.258 20 c HA 0.693 5.413 4.570 -0.058 -0.184 0.321 20 c C -0.690 173.353 174.090 -0.078 0.000 1.168 20 c CA -1.739 54.557 56.329 -0.054 0.000 1.531 20 c CB -0.708 41.780 42.510 -0.037 0.000 2.095 20 c HN 0.535 8.743 8.230 -0.037 0.000 0.449 21 K N 8.034 128.360 120.400 -0.122 0.000 2.123 21 K HA 0.413 4.662 4.320 -0.119 0.000 0.259 21 K C -1.265 175.194 176.600 -0.235 0.000 0.960 21 K CA -1.099 55.089 56.287 -0.165 0.000 0.872 21 K CB 3.627 36.009 32.500 -0.196 0.000 1.079 21 K HN 0.818 8.990 8.250 -0.131 0.000 0.440 22 c N 1.598 120.084 118.600 -0.189 0.000 2.351 22 c HA 0.142 4.619 4.570 -0.156 0.000 0.359 22 c C -0.092 173.866 174.090 -0.219 0.000 1.193 22 c CA -0.187 56.046 56.329 -0.161 0.000 2.270 22 c CB 0.244 42.721 42.510 -0.054 0.000 2.369 22 c HN 0.362 8.508 8.230 -0.139 0.000 0.553 23 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 23 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 23 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 23 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 23 Y HN 0.000 8.330 8.280 0.083 0.000 0.758