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 1znu_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGETcVGGTc NTPGcTcSWP VcTRNGLPV 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 c HA 0.000 4.564 4.570 -0.010 0.000 0.325 1 c C 0.000 174.079 174.090 -0.018 0.000 1.270 1 c CA 0.000 56.321 56.329 -0.013 0.000 1.963 1 c CB 0.000 42.502 42.510 -0.013 0.000 2.134 2 G N 0.087 108.873 108.800 -0.024 0.000 2.241 2 G HA2 -0.422 3.520 3.960 -0.030 0.000 0.244 2 G HA3 -0.422 3.524 3.960 -0.024 0.000 0.244 2 G C -1.049 173.829 174.900 -0.037 0.000 0.998 2 G CA 0.348 45.431 45.100 -0.028 0.000 0.621 2 G HN 0.084 8.359 8.290 -0.025 0.000 0.519 3 E N 0.618 120.796 120.200 -0.036 0.000 2.314 3 E HA 0.293 4.617 4.350 -0.045 0.000 0.262 3 E C -1.577 174.983 176.600 -0.066 0.000 1.093 3 E CA -1.382 54.991 56.400 -0.044 0.000 0.908 3 E CB 1.107 30.788 29.700 -0.031 0.000 1.091 3 E HN -0.220 8.031 8.360 -0.030 0.091 0.425 4 T N -0.802 113.701 114.554 -0.085 0.000 2.824 4 T HA 0.237 4.570 4.350 -0.152 -0.073 0.282 4 T C -0.578 174.042 174.700 -0.134 0.000 0.993 4 T CA -1.488 60.528 62.100 -0.141 0.000 0.967 4 T CB 1.666 70.429 68.868 -0.174 0.000 0.960 4 T HN 0.040 8.237 8.240 -0.072 0.000 0.441 5 c N 4.863 123.362 118.600 -0.168 0.000 2.361 5 c HA 0.423 5.097 4.570 -0.030 -0.122 0.336 5 c C 0.898 174.896 174.090 -0.153 0.000 1.406 5 c CA -2.872 53.411 56.329 -0.077 0.000 1.763 5 c CB -1.704 40.822 42.510 0.027 0.000 2.761 5 c HN -0.035 7.967 8.230 -0.218 0.097 0.566 6 V N 1.931 121.681 119.914 -0.274 0.000 2.688 6 V HA -0.263 3.231 4.120 -1.043 0.000 0.256 6 V C 1.968 178.262 176.094 0.333 0.000 1.084 6 V CA 2.350 64.481 62.300 -0.281 0.000 1.103 6 V CB -0.396 31.280 31.823 -0.244 0.000 0.688 6 V HN -0.483 7.498 8.190 -0.232 0.070 0.480 7 G N -2.218 106.705 108.800 0.204 0.000 2.453 7 G HA2 -0.093 3.993 3.960 0.211 0.000 0.215 7 G HA3 -0.093 3.941 3.960 0.124 0.000 0.215 7 G C -0.098 174.951 174.900 0.248 0.000 1.147 7 G CA 0.301 45.526 45.100 0.208 0.000 0.802 7 G HN 0.335 8.645 8.290 0.088 0.032 0.535 8 G N -1.734 107.237 108.800 0.284 0.000 2.200 8 G HA2 -0.191 4.001 3.960 0.387 0.000 0.145 8 G HA3 -0.191 3.867 3.960 0.163 0.000 0.145 8 G C -1.766 173.223 174.900 0.149 0.000 1.021 8 G CA -0.181 45.068 45.100 0.248 0.000 0.720 8 G HN -0.266 8.051 8.290 0.262 0.130 0.494 9 T N -1.366 113.257 114.554 0.116 0.000 2.792 9 T HA 0.222 4.614 4.350 0.070 0.000 0.303 9 T C -1.951 172.776 174.700 0.045 0.000 1.310 9 T CA -1.075 61.067 62.100 0.069 0.000 1.007 9 T CB 3.410 72.309 68.868 0.051 0.000 1.335 9 T HN -0.886 7.424 8.240 0.117 0.000 0.504 10 c N 0.432 119.050 118.600 0.030 0.000 2.456 10 c HA 0.413 4.986 4.570 0.006 0.000 0.325 10 c C -0.220 173.876 174.090 0.010 0.000 1.217 10 c CA -1.150 55.187 56.329 0.014 0.000 1.687 10 c CB 1.670 44.186 42.510 0.011 0.000 2.270 10 c HN 0.475 8.723 8.230 0.031 0.000 0.499 11 N N 3.093 121.795 118.700 0.003 0.000 2.336 11 N HA 0.041 4.784 4.740 0.006 0.000 0.177 11 N C 0.308 175.818 175.510 0.001 0.000 1.018 11 N CA 1.382 54.433 53.050 0.003 0.000 0.878 11 N CB 1.199 39.686 38.487 -0.001 0.000 0.997 11 N HN 0.325 8.921 8.380 -0.002 -0.218 0.433 12 T N 4.354 118.906 114.554 -0.002 0.000 2.940 12 T HA 0.041 4.390 4.350 -0.002 0.000 0.309 12 T C -1.945 172.756 174.700 0.001 0.000 1.056 12 T CA 0.854 62.953 62.100 -0.002 0.000 1.137 12 T CB 0.359 69.224 68.868 -0.006 0.000 0.976 12 T HN -0.697 7.706 8.240 -0.005 -0.166 0.547 13 P HA 0.027 4.449 4.420 0.003 0.000 0.276 13 P C 0.341 177.642 177.300 0.003 0.000 1.235 13 P CA -0.035 63.066 63.100 0.002 0.000 0.772 13 P CB 0.524 32.225 31.700 0.002 0.000 0.871 14 G N 2.667 111.470 108.800 0.004 0.000 2.155 14 G HA2 -0.355 3.609 3.960 0.006 0.000 0.257 14 G HA3 -0.355 3.608 3.960 0.004 0.000 0.257 14 G C -0.407 174.496 174.900 0.006 0.000 0.983 14 G CA 0.312 45.415 45.100 0.005 0.000 0.676 14 G HN 0.351 8.645 8.290 0.005 0.000 0.528 15 c N 0.470 119.073 118.600 0.006 0.000 2.307 15 c HA 0.674 5.422 4.570 0.005 -0.175 0.340 15 c C 0.678 174.775 174.090 0.012 0.000 1.275 15 c CA -0.907 55.425 56.329 0.006 0.000 1.811 15 c CB -0.197 42.314 42.510 0.001 0.000 2.372 15 c HN -0.505 7.680 8.230 0.005 0.049 0.531 16 T N 2.401 116.964 114.554 0.015 0.000 2.928 16 T HA 0.214 4.579 4.350 0.026 0.000 0.284 16 T C -0.606 174.114 174.700 0.034 0.000 1.008 16 T CA -1.916 60.199 62.100 0.024 0.000 1.057 16 T CB 2.399 71.281 68.868 0.024 0.000 1.018 16 T HN 0.686 8.825 8.240 0.013 0.109 0.493 17 c N 5.452 124.083 118.600 0.052 0.000 2.428 17 c HA 0.235 4.843 4.570 0.063 0.000 0.362 17 c C 0.741 174.892 174.090 0.103 0.000 1.114 17 c CA -0.352 56.026 56.329 0.083 0.000 1.473 17 c CB -2.262 40.318 42.510 0.118 0.000 2.003 17 c HN 0.662 8.922 8.230 0.051 0.000 0.526 18 S N 7.819 123.565 115.700 0.077 0.000 3.334 18 S HA 0.156 4.689 4.470 0.105 0.000 0.188 18 S C -1.070 173.603 174.600 0.122 0.000 1.404 18 S CA -2.458 55.795 58.200 0.088 0.000 1.040 18 S CB -0.524 62.703 63.200 0.045 0.000 1.352 18 S HN -0.023 8.313 8.310 0.042 0.000 0.501 19 W N 6.035 127.335 121.300 -0.000 0.000 2.582 19 W HA -0.194 4.497 4.660 -0.000 -0.031 0.336 19 W C -0.562 175.957 176.519 -0.000 0.000 1.152 19 W CA 0.888 58.233 57.345 -0.000 0.000 1.347 19 W CB -0.125 29.335 29.460 -0.000 0.000 1.173 19 W HN -0.617 7.734 8.180 0.347 0.038 0.575 20 P HA -0.066 3.179 4.420 -1.958 0.000 0.233 20 P C -1.627 175.293 177.300 -0.633 0.000 1.167 20 P CA 0.771 63.269 63.100 -1.005 0.000 0.770 20 P CB 0.920 31.934 31.700 -1.144 0.000 0.837 21 V N -1.450 118.303 119.914 -0.269 0.000 3.463 21 V HA 0.169 4.156 4.120 -0.221 0.000 0.302 21 V C -1.499 174.539 176.094 -0.093 0.000 1.097 21 V CA -1.549 60.645 62.300 -0.176 0.000 1.003 21 V CB 2.457 34.211 31.823 -0.115 0.000 1.229 21 V HN -0.636 7.403 8.190 -0.153 0.059 0.444 22 c N -1.367 117.195 118.600 -0.064 0.000 2.345 22 c HA 0.640 5.314 4.570 -0.011 -0.111 0.370 22 c C -0.381 173.701 174.090 -0.013 0.000 1.209 22 c CA -1.157 55.156 56.329 -0.027 0.000 2.133 22 c CB 1.591 44.086 42.510 -0.026 0.000 2.293 22 c HN 0.165 8.352 8.230 -0.071 0.000 0.544 23 T N -1.625 112.929 114.554 -0.000 0.000 2.864 23 T HA 0.240 4.588 4.350 -0.002 0.000 0.299 23 T C -2.073 172.629 174.700 0.004 0.000 1.166 23 T CA -1.033 61.069 62.100 0.003 0.000 1.007 23 T CB 2.552 71.426 68.868 0.011 0.000 1.219 23 T HN 0.675 8.918 8.240 0.005 0.000 0.506 24 R N 1.266 121.768 120.500 0.003 0.000 2.483 24 R HA 0.369 4.711 4.340 0.004 0.000 0.303 24 R C -0.060 176.243 176.300 0.004 0.000 0.987 24 R CA -0.694 55.408 56.100 0.003 0.000 0.881 24 R CB 2.428 32.729 30.300 0.000 0.000 1.177 24 R HN 0.757 8.885 8.270 0.003 0.143 0.451 25 N N 7.840 126.543 118.700 0.006 0.000 2.708 25 N HA -0.350 4.394 4.740 0.007 0.000 0.251 25 N C -0.415 175.099 175.510 0.007 0.000 1.123 25 N CA 1.335 54.388 53.050 0.006 0.000 0.739 25 N CB -1.309 37.180 38.487 0.004 0.000 1.113 25 N HN 1.021 9.405 8.380 0.007 0.000 0.561 26 G N -5.962 102.843 108.800 0.009 0.000 2.137 26 G HA2 -0.446 3.522 3.960 0.013 0.000 0.237 26 G HA3 -0.446 3.520 3.960 0.010 0.000 0.237 26 G C -1.386 173.519 174.900 0.009 0.000 1.002 26 G CA 0.161 45.267 45.100 0.010 0.000 0.702 26 G HN 0.181 8.443 8.290 0.010 0.033 0.515 27 L N -1.467 119.760 121.223 0.006 0.000 2.464 27 L HA 0.374 4.717 4.340 0.005 0.000 0.266 27 L C -2.450 174.421 176.870 0.001 0.000 0.965 27 L CA -3.595 51.248 54.840 0.004 0.000 0.833 27 L CB 2.955 45.016 42.059 0.003 0.000 1.296 27 L HN -0.308 7.832 8.230 0.006 0.093 0.405 28 P HA 0.115 4.532 4.420 -0.006 0.000 0.263 28 P C -1.241 176.055 177.300 -0.008 0.000 1.601 28 P CA -0.465 62.631 63.100 -0.005 0.000 1.161 28 P CB -1.621 30.075 31.700 -0.007 0.000 1.730 29 V N 0.000 119.910 119.914 -0.007 0.000 0.000 29 V HA 0.000 4.064 4.120 -0.009 0.050 0.000 29 V CA 0.000 62.295 62.300 -0.008 0.000 0.000 29 V CB 0.000 31.820 31.823 -0.005 0.000 0.000 29 V HN 0.000 8.178 8.190 -0.006 0.008 0.000