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 1fyg_5_A DATA FIRST_RESID 1 DATA SEQUENCE cKAAGKPcSR IAYNccTGSc RSGKc 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 4.567 4.570 -0.006 0.000 0.325 1 c C 0.000 174.091 174.090 0.002 0.000 1.270 1 c CA 0.000 56.328 56.329 -0.002 0.000 1.963 1 c CB 0.000 42.508 42.510 -0.004 0.000 2.134 2 K N 2.206 122.609 120.400 0.005 0.000 2.123 2 K HA 0.285 4.613 4.320 0.013 0.000 0.248 2 K C -1.111 175.500 176.600 0.019 0.000 0.969 2 K CA -0.326 55.969 56.287 0.014 0.000 0.882 2 K CB 2.523 35.035 32.500 0.020 0.000 1.080 2 K HN 0.162 8.413 8.250 0.002 0.000 0.441 3 A N 0.788 123.621 122.820 0.022 0.000 2.330 3 A HA 0.287 4.619 4.320 0.020 0.000 0.313 3 A C -1.596 176.004 177.584 0.026 0.000 1.124 3 A CA -1.012 51.038 52.037 0.021 0.000 0.774 3 A CB 2.207 21.216 19.000 0.014 0.000 1.198 3 A HN 0.281 8.444 8.150 0.022 0.000 0.465 4 A N 3.086 125.923 122.820 0.029 0.000 2.565 4 A HA -0.331 4.014 4.320 0.041 0.000 0.237 4 A C 0.207 177.803 177.584 0.020 0.000 1.053 4 A CA 1.218 53.273 52.037 0.030 0.000 0.755 4 A CB -0.224 18.793 19.000 0.027 0.000 0.980 4 A HN 0.617 8.784 8.150 0.028 0.000 0.506 5 G N 2.862 111.673 108.800 0.018 0.000 2.211 5 G HA2 -0.281 3.684 3.960 0.007 0.000 0.201 5 G HA3 -0.281 3.686 3.960 0.010 0.000 0.201 5 G C -0.694 174.213 174.900 0.012 0.000 0.997 5 G CA -0.160 44.947 45.100 0.011 0.000 0.652 5 G HN 0.316 8.491 8.290 0.020 0.127 0.500 6 K N 0.677 121.088 120.400 0.019 0.000 2.238 6 K HA 0.525 4.853 4.320 0.014 0.000 0.239 6 K C -2.412 174.201 176.600 0.022 0.000 0.987 6 K CA -3.410 52.888 56.287 0.018 0.000 0.857 6 K CB 1.054 33.566 32.500 0.020 0.000 1.154 6 K HN -0.757 7.508 8.250 0.025 0.000 0.439 7 P HA 0.041 4.702 4.420 0.013 -0.233 0.261 7 P C -0.965 176.355 177.300 0.032 0.000 1.183 7 P CA -0.056 63.056 63.100 0.020 0.000 0.761 7 P CB -0.215 31.495 31.700 0.016 0.000 0.785 8 c N 1.781 120.398 118.600 0.029 0.000 2.802 8 c HA 0.333 4.950 4.570 0.079 0.000 0.307 8 c C -1.788 172.320 174.090 0.030 0.000 1.222 8 c CA -2.096 54.262 56.329 0.049 0.000 1.580 8 c CB 3.450 45.989 42.510 0.047 0.000 2.119 8 c HN 0.028 8.153 8.230 0.013 0.113 0.479 9 S N 1.159 116.895 115.700 0.060 0.000 2.707 9 S HA 0.287 4.760 4.470 0.004 0.000 0.312 9 S C 0.368 174.995 174.600 0.045 0.000 1.116 9 S CA -0.770 57.451 58.200 0.035 0.000 1.078 9 S CB 1.840 65.066 63.200 0.043 0.000 0.997 9 S HN 0.351 8.731 8.310 0.117 0.000 0.477 10 R N 5.757 126.232 120.500 -0.041 0.000 2.261 10 R HA -0.363 3.826 4.340 -0.252 0.000 0.236 10 R C 1.100 177.436 176.300 0.061 0.000 1.141 10 R CA 2.987 59.033 56.100 -0.089 0.000 1.001 10 R CB -0.126 30.092 30.300 -0.136 0.000 0.866 10 R HN 0.340 8.571 8.270 -0.065 0.000 0.468 11 I N -7.242 113.367 120.570 0.065 0.000 2.480 11 I HA 0.025 4.241 4.170 0.075 0.000 0.251 11 I C -0.150 176.029 176.117 0.104 0.000 1.124 11 I CA 0.868 62.212 61.300 0.073 0.000 1.444 11 I CB 0.309 38.333 38.000 0.040 0.000 1.098 11 I HN -0.614 7.577 8.210 0.042 0.043 0.428 12 A N 0.856 123.744 122.820 0.113 0.000 2.978 12 A HA 0.323 4.690 4.320 0.079 0.000 0.341 12 A C -2.091 175.584 177.584 0.152 0.000 1.105 12 A CA -0.624 51.473 52.037 0.100 0.000 0.819 12 A CB 0.131 19.165 19.000 0.056 0.000 1.080 12 A HN -0.377 7.743 8.150 0.103 0.092 0.476 13 Y N -0.171 120.129 120.300 -0.000 0.000 2.361 13 Y HA 0.221 4.771 4.550 -0.000 0.000 0.337 13 Y C -1.862 174.038 175.900 -0.000 0.000 0.965 13 Y CA -1.602 56.498 58.100 -0.000 0.000 1.091 13 Y CB 1.391 39.851 38.460 -0.000 0.000 1.182 13 Y HN -0.455 7.995 8.280 0.284 0.000 0.450 14 N N 6.479 125.020 118.700 -0.264 0.000 2.735 14 N HA 0.063 4.435 4.740 -0.612 0.000 0.312 14 N C -0.767 174.631 175.510 -0.187 0.000 1.843 14 N CA -0.543 52.298 53.050 -0.347 0.000 0.945 14 N CB -0.565 37.806 38.487 -0.192 0.000 1.299 14 N HN 0.156 8.494 8.380 -0.071 0.000 0.489 15 c N -2.987 115.554 118.600 -0.098 0.000 2.362 15 c HA 0.282 4.860 4.570 0.013 0.000 0.363 15 c C 1.033 175.135 174.090 0.020 0.000 1.220 15 c CA -2.046 54.304 56.329 0.036 0.000 2.379 15 c CB 1.397 43.991 42.510 0.141 0.000 2.351 15 c HN -0.171 7.977 8.230 -0.137 0.000 0.582 16 c N 2.173 120.787 118.600 0.024 0.000 2.440 16 c HA -0.223 4.345 4.570 -0.004 0.000 0.282 16 c C 0.316 174.421 174.090 0.026 0.000 1.223 16 c CA 2.487 58.823 56.329 0.013 0.000 1.744 16 c CB -0.693 41.825 42.510 0.012 0.000 2.061 16 c HN 0.585 8.832 8.230 0.029 0.000 0.456 17 T N -0.602 113.977 114.554 0.042 0.000 2.861 17 T HA 0.069 4.449 4.350 0.051 0.000 0.287 17 T C -0.781 173.961 174.700 0.070 0.000 1.003 17 T CA -0.121 62.009 62.100 0.049 0.000 0.977 17 T CB 0.621 69.507 68.868 0.031 0.000 0.996 17 T HN -0.169 8.096 8.240 0.042 0.000 0.448 18 G N 4.843 113.695 108.800 0.088 0.000 2.270 18 G HA2 -0.038 3.949 3.960 0.046 0.000 0.268 18 G HA3 -0.038 3.956 3.960 0.056 0.000 0.268 18 G C -2.563 172.387 174.900 0.083 0.000 1.312 18 G CA -0.592 44.550 45.100 0.070 0.000 1.050 18 G HN 0.008 8.353 8.290 0.093 0.000 0.474 19 S N -0.959 114.743 115.700 0.003 0.000 2.526 19 S HA 0.284 4.670 4.470 -0.140 0.000 0.293 19 S C -1.213 173.266 174.600 -0.202 0.000 1.092 19 S CA -1.138 56.999 58.200 -0.105 0.000 0.980 19 S CB 2.467 65.621 63.200 -0.077 0.000 1.048 19 S HN -0.077 8.231 8.310 -0.003 0.000 0.483 20 c N 5.096 123.429 118.600 -0.444 0.000 2.373 20 c HA 0.064 4.646 4.570 -0.209 -0.137 0.354 20 c C -1.142 172.824 174.090 -0.207 0.000 1.249 20 c CA -1.007 55.117 56.329 -0.343 0.000 1.784 20 c CB -1.063 41.148 42.510 -0.498 0.000 2.408 20 c HN 0.502 8.318 8.230 -0.690 0.000 0.542 21 R N 6.598 127.028 120.500 -0.118 0.000 2.787 21 R HA 0.305 4.593 4.340 -0.086 0.000 0.271 21 R C -0.936 175.329 176.300 -0.059 0.000 0.993 21 R CA -2.473 53.579 56.100 -0.079 0.000 0.993 21 R CB 1.861 32.128 30.300 -0.054 0.000 1.155 21 R HN 0.751 8.964 8.270 -0.094 0.000 0.486 22 S N 1.871 117.545 115.700 -0.045 0.000 2.945 22 S HA -0.289 4.160 4.470 -0.034 0.000 0.317 22 S C 0.396 174.981 174.600 -0.025 0.000 0.836 22 S CA 2.026 60.206 58.200 -0.032 0.000 2.148 22 S CB -1.663 61.523 63.200 -0.024 0.000 1.289 22 S HN 0.518 8.802 8.310 -0.044 0.000 0.689 23 G N 3.294 112.079 108.800 -0.026 0.000 2.238 23 G HA2 -0.275 3.679 3.960 -0.009 0.000 0.217 23 G HA3 -0.275 3.678 3.960 -0.010 0.000 0.217 23 G C -1.407 173.486 174.900 -0.011 0.000 0.996 23 G CA -0.258 44.834 45.100 -0.014 0.000 0.632 23 G HN 0.055 8.306 8.290 -0.035 0.018 0.503 24 K N 0.671 121.060 120.400 -0.019 0.000 2.316 24 K HA 0.491 4.810 4.320 -0.001 0.000 0.251 24 K C -1.849 174.742 176.600 -0.016 0.000 0.934 24 K CA -1.552 54.729 56.287 -0.011 0.000 0.802 24 K CB 3.196 35.690 32.500 -0.011 0.000 1.171 24 K HN 0.096 8.215 8.250 -0.029 0.114 0.426 25 c N 0.000 118.604 118.600 0.007 0.000 0.000 25 c HA 0.000 4.671 4.570 -0.012 -0.108 0.000 25 c CA 0.000 56.342 56.329 0.021 0.000 0.000 25 c CB 0.000 42.557 42.510 0.079 0.000 0.000 25 c HN 0.000 8.318 8.230 0.016 -0.078 0.000