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 1irr_5_A DATA FIRST_RESID 1 DATA SEQUENCE ENFVGGcATG FKRTADGRcK PTF 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 4.245 4.350 -0.176 0.000 0.291 1 E C 0.000 176.423 176.600 -0.295 0.000 1.382 1 E CA 0.000 56.264 56.400 -0.227 0.000 0.976 1 E CB 0.000 29.465 29.700 -0.392 0.000 0.812 2 N N 0.458 119.064 118.700 -0.156 0.000 2.441 2 N HA -0.245 4.511 4.740 0.027 0.000 0.292 2 N C -1.185 174.229 175.510 -0.160 0.000 1.378 2 N CA 0.319 53.320 53.050 -0.081 0.000 0.651 2 N CB -0.369 38.079 38.487 -0.065 0.000 0.926 2 N HN -0.001 8.348 8.380 -0.051 0.000 0.517 3 F N -0.934 119.019 119.950 0.005 0.000 2.773 3 F HA -0.035 4.497 4.527 0.007 0.000 0.304 3 F C -0.094 175.712 175.800 0.010 0.000 1.129 3 F CA -0.042 57.962 58.000 0.007 0.000 1.378 3 F CB 0.349 39.353 39.000 0.008 0.000 1.095 3 F HN -0.163 8.331 8.300 0.324 0.000 0.565 4 V N -0.765 119.226 119.914 0.128 0.000 2.668 4 V HA 0.202 4.375 4.120 0.088 0.000 0.304 4 V C -1.616 174.505 176.094 0.044 0.000 1.071 4 V CA -0.516 61.835 62.300 0.086 0.000 0.894 4 V CB 1.843 33.716 31.823 0.084 0.000 1.008 4 V HN -0.691 7.455 8.190 0.094 0.099 0.425 5 G N 6.337 115.158 108.800 0.035 0.000 2.753 5 G HA2 0.213 4.183 3.960 0.017 0.000 0.303 5 G HA3 0.213 4.181 3.960 0.014 0.000 0.303 5 G C -1.661 173.253 174.900 0.023 0.000 1.242 5 G CA 0.034 45.147 45.100 0.021 0.000 0.810 5 G HN -0.222 8.094 8.290 0.044 0.000 0.515 6 G N -0.474 108.335 108.800 0.015 0.000 2.738 6 G HA2 0.289 4.263 3.960 0.024 0.000 0.281 6 G HA3 0.289 4.251 3.960 0.004 0.000 0.281 6 G C -0.771 174.135 174.900 0.010 0.000 1.527 6 G CA 0.292 45.401 45.100 0.014 0.000 1.132 6 G HN -0.024 8.271 8.290 0.010 0.000 0.569 7 c N 1.334 119.959 118.600 0.041 0.000 2.443 7 c HA 0.191 4.789 4.570 0.047 0.000 0.369 7 c C -0.049 174.063 174.090 0.037 0.000 1.241 7 c CA -1.893 54.481 56.329 0.074 0.000 2.413 7 c CB 0.992 43.602 42.510 0.166 0.000 2.451 7 c HN -0.043 8.218 8.230 0.051 0.000 0.595 8 A N 1.426 124.231 122.820 -0.025 0.000 2.292 8 A HA 0.109 4.379 4.320 -0.083 0.000 0.265 8 A C 1.499 179.139 177.584 0.093 0.000 1.133 8 A CA 0.086 52.079 52.037 -0.074 0.000 0.807 8 A CB 0.691 19.468 19.000 -0.372 0.000 1.102 8 A HN -0.099 8.006 8.150 -0.076 0.000 0.502 9 T N 0.240 114.835 114.554 0.068 0.000 2.652 9 T HA -0.262 4.132 4.350 0.073 0.000 0.267 9 T C 1.186 175.976 174.700 0.149 0.000 1.039 9 T CA 2.772 64.926 62.100 0.090 0.000 1.153 9 T CB -0.275 68.629 68.868 0.060 0.000 0.863 9 T HN 0.212 8.462 8.240 0.017 0.000 0.428 10 G N -1.174 107.762 108.800 0.226 0.000 2.920 10 G HA2 -0.001 4.039 3.960 0.133 0.000 0.208 10 G HA3 -0.001 4.096 3.960 0.228 0.000 0.208 10 G C -1.781 173.281 174.900 0.269 0.000 1.159 10 G CA -0.403 44.834 45.100 0.227 0.000 0.784 10 G HN -0.088 8.340 8.290 0.230 0.000 0.535 11 F N -0.497 119.466 119.950 0.022 0.000 2.411 11 F HA 0.262 4.994 4.527 0.025 -0.190 0.352 11 F C -0.779 175.041 175.800 0.034 0.000 1.123 11 F CA -1.507 56.507 58.000 0.023 0.000 1.044 11 F CB 1.424 40.430 39.000 0.010 0.000 1.135 11 F HN -0.694 7.653 8.300 0.469 0.235 0.461 12 K N 3.386 123.865 120.400 0.131 0.000 2.156 12 K HA 0.278 4.680 4.320 0.136 0.000 0.254 12 K C -0.797 175.869 176.600 0.111 0.000 0.950 12 K CA -2.170 54.197 56.287 0.133 0.000 0.849 12 K CB 3.735 36.328 32.500 0.155 0.000 1.100 12 K HN 0.521 8.871 8.250 0.032 -0.081 0.434 13 R N 5.157 125.724 120.500 0.111 0.000 2.345 13 R HA -0.093 4.273 4.340 0.043 0.000 0.331 13 R C -0.159 176.171 176.300 0.050 0.000 1.067 13 R CA -0.291 55.850 56.100 0.069 0.000 0.962 13 R CB -0.773 29.571 30.300 0.073 0.000 0.987 13 R HN 0.422 8.764 8.270 0.120 0.000 0.451 14 T N 3.784 118.281 114.554 -0.095 0.000 2.794 14 T HA 0.038 4.138 4.350 -0.417 0.000 0.296 14 T C 0.279 174.873 174.700 -0.176 0.000 0.949 14 T CA -0.890 61.013 62.100 -0.330 0.000 1.101 14 T CB 0.955 69.486 68.868 -0.562 0.000 0.905 14 T HN 0.281 8.362 8.240 -0.096 0.102 0.516 15 A N 6.281 129.059 122.820 -0.069 0.000 2.268 15 A HA 0.005 4.334 4.320 0.016 0.000 0.221 15 A C -1.103 176.459 177.584 -0.037 0.000 1.287 15 A CA 1.114 53.160 52.037 0.015 0.000 0.902 15 A CB -0.919 18.157 19.000 0.126 0.000 0.877 15 A HN 0.664 8.821 8.150 0.013 0.000 0.487 16 D N -3.425 116.891 120.400 -0.139 0.000 2.490 16 D HA 0.074 4.673 4.640 -0.068 0.000 0.246 16 D C 0.106 176.322 176.300 -0.140 0.000 1.196 16 D CA 0.381 54.308 54.000 -0.121 0.000 0.812 16 D CB 1.742 42.463 40.800 -0.132 0.000 1.191 16 D HN -0.327 7.769 8.370 -0.220 0.142 0.531 17 G N 0.016 108.716 108.800 -0.168 0.000 3.064 17 G HA2 0.422 4.306 3.960 -0.127 0.000 0.151 17 G HA3 0.422 4.293 3.960 -0.149 0.000 0.151 17 G C -1.489 173.330 174.900 -0.135 0.000 1.489 17 G CA 0.731 45.743 45.100 -0.146 0.000 1.066 17 G HN -0.397 7.673 8.290 -0.188 0.108 0.740 18 R N -3.520 116.906 120.500 -0.123 0.000 3.380 18 R HA 0.271 4.560 4.340 -0.086 0.000 0.260 18 R C -2.336 173.935 176.300 -0.047 0.000 1.074 18 R CA -1.122 54.930 56.100 -0.079 0.000 0.924 18 R CB 1.023 31.290 30.300 -0.054 0.000 1.514 18 R HN -0.265 7.918 8.270 -0.144 0.000 0.417 19 c N 1.773 120.384 118.600 0.019 0.000 2.459 19 c HA 0.207 4.977 4.570 0.074 -0.156 0.358 19 c C 0.406 174.587 174.090 0.152 0.000 1.162 19 c CA -0.314 56.076 56.329 0.102 0.000 1.559 19 c CB -2.867 39.733 42.510 0.149 0.000 2.132 19 c HN 0.289 8.531 8.230 0.019 0.000 0.536 20 K N 6.098 126.494 120.400 -0.006 0.000 2.281 20 K HA 0.467 4.689 4.320 -0.163 0.000 0.242 20 K C -2.910 173.403 176.600 -0.479 0.000 0.971 20 K CA -3.145 53.024 56.287 -0.197 0.000 0.834 20 K CB 2.515 34.904 32.500 -0.185 0.000 1.181 20 K HN -0.163 8.066 8.250 -0.034 0.000 0.435 21 P HA -0.119 3.706 4.420 -1.242 -0.150 0.252 21 P C -1.069 176.036 177.300 -0.324 0.000 1.183 21 P CA 0.884 63.447 63.100 -0.897 0.000 0.973 21 P CB -0.676 30.591 31.700 -0.722 0.000 0.990 22 T N 2.279 116.734 114.554 -0.165 0.000 3.032 22 T HA -0.483 3.897 4.350 0.049 0.000 0.453 22 T C -0.439 174.325 174.700 0.107 0.000 0.774 22 T CA 1.621 63.722 62.100 0.000 0.000 2.352 22 T CB -1.506 67.359 68.868 -0.006 0.000 1.663 22 T HN -0.002 8.198 8.240 -0.170 -0.062 0.599 23 F N 0.000 119.905 119.950 -0.074 0.000 2.286 23 F HA 0.000 4.503 4.527 -0.041 0.000 0.279 23 F CA 0.000 57.967 58.000 -0.056 0.000 1.383 23 F CB 0.000 38.978 39.000 -0.037 0.000 1.145 23 F HN 0.000 8.392 8.300 0.153 0.000 0.574