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 1n2y_8_A DATA FIRST_RESID 1 DATA SEQUENCE cFRARGYGFR GPGLc 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 4.484 4.570 -0.143 0.000 0.325 1 c C 0.000 174.087 174.090 -0.005 0.000 1.270 1 c CA 0.000 56.290 56.329 -0.065 0.000 1.963 1 c CB 0.000 42.470 42.510 -0.066 0.000 2.134 2 F N 0.447 120.355 119.950 -0.069 0.000 2.182 2 F HA 0.419 4.922 4.527 -0.041 0.000 0.254 2 F C -0.719 175.064 175.800 -0.028 0.000 0.972 2 F CA 0.558 58.532 58.000 -0.042 0.000 1.182 2 F CB 1.185 40.165 39.000 -0.034 0.000 1.382 2 F HN -0.574 7.857 8.300 0.145 -0.044 0.718 3 R N 1.824 122.512 120.500 0.313 0.000 2.612 3 R HA -0.113 4.335 4.340 0.180 0.000 0.273 3 R C -0.768 175.594 176.300 0.103 0.000 1.376 3 R CA -0.793 55.415 56.100 0.180 0.000 1.171 3 R CB -1.422 28.963 30.300 0.142 0.000 1.151 3 R HN -0.025 8.434 8.270 0.314 0.000 0.560 4 A N 4.648 127.503 122.820 0.059 0.000 2.621 4 A HA -0.336 4.090 4.320 -0.071 -0.148 0.316 4 A C -0.462 177.122 177.584 -0.000 0.000 1.789 4 A CA 1.431 53.464 52.037 -0.006 0.000 1.345 4 A CB -0.533 18.482 19.000 0.025 0.000 0.723 4 A HN 0.300 8.462 8.150 0.053 0.020 0.378 5 R N 0.515 120.988 120.500 -0.045 0.000 2.586 5 R HA 0.025 4.297 4.340 -0.087 0.017 0.306 5 R C 0.138 176.308 176.300 -0.217 0.000 1.079 5 R CA -1.004 55.039 56.100 -0.095 0.000 1.083 5 R CB -0.445 29.843 30.300 -0.019 0.000 1.306 5 R HN -0.005 8.393 8.270 -0.018 -0.138 0.567 6 G N -0.106 108.469 108.800 -0.375 0.000 2.545 6 G HA2 -0.295 3.494 3.960 -0.284 0.000 0.222 6 G HA3 -0.295 3.267 3.960 -0.663 0.000 0.222 6 G C 0.258 174.894 174.900 -0.439 0.000 1.126 6 G CA 1.996 46.812 45.100 -0.472 0.000 0.754 6 G HN 0.532 8.492 8.290 -0.369 0.108 0.583 7 Y N -3.495 116.670 120.300 -0.225 0.000 2.535 7 Y HA 0.113 4.505 4.550 -0.263 0.000 0.264 7 Y C 0.317 175.719 175.900 -0.830 0.000 1.087 7 Y CA -2.427 55.419 58.100 -0.422 0.000 1.285 7 Y CB 1.205 39.481 38.460 -0.307 0.000 1.200 7 Y HN -0.733 7.082 8.280 -0.766 0.006 0.514 8 G N -0.692 107.807 108.800 -0.502 0.000 2.245 8 G HA2 -0.191 3.653 3.960 -0.193 0.000 0.130 8 G HA3 -0.191 3.473 3.960 -0.493 0.000 0.130 8 G C -1.032 173.607 174.900 -0.435 0.000 1.040 8 G CA -0.263 44.558 45.100 -0.466 0.000 0.713 8 G HN -0.150 7.996 8.290 -0.226 0.008 0.488 9 F N -1.054 119.085 119.950 0.315 0.000 2.622 9 F HA 0.212 4.812 4.527 0.122 0.000 0.338 9 F C -1.199 174.742 175.800 0.236 0.000 1.334 9 F CA -3.035 55.097 58.000 0.219 0.000 1.179 9 F CB 0.065 39.128 39.000 0.106 0.000 1.471 9 F HN -0.752 7.623 8.300 0.125 0.000 0.576 10 R N -0.758 119.906 120.500 0.273 0.000 3.844 10 R HA -0.286 4.235 4.340 0.139 -0.098 0.267 10 R C -0.672 175.738 176.300 0.184 0.000 0.940 10 R CA 0.788 56.996 56.100 0.180 0.000 0.946 10 R CB -1.966 28.416 30.300 0.136 0.000 0.995 10 R HN 0.137 8.548 8.270 0.234 0.000 0.395 11 G N 2.460 111.395 108.800 0.224 0.000 2.849 11 G HA2 0.207 4.247 3.960 0.134 0.000 0.202 11 G HA3 0.207 4.308 3.960 0.235 0.000 0.202 11 G C -1.266 173.712 174.900 0.131 0.000 1.138 11 G CA 0.267 45.478 45.100 0.186 0.000 0.692 11 G HN 0.426 8.867 8.290 0.263 0.006 0.786 12 P HA 0.088 4.540 4.420 0.052 0.000 0.336 12 P C -0.671 176.622 177.300 -0.011 0.000 1.435 12 P CA -0.166 62.957 63.100 0.037 0.000 0.860 12 P CB 0.795 32.464 31.700 -0.051 0.000 2.095 13 G N -2.892 105.869 108.800 -0.064 0.000 2.887 13 G HA2 0.183 4.100 3.960 -0.072 0.000 0.210 13 G HA3 0.183 4.086 3.960 -0.095 0.000 0.210 13 G C -1.448 173.362 174.900 -0.149 0.000 1.964 13 G CA -0.281 44.764 45.100 -0.092 0.000 0.738 13 G HN -0.129 8.110 8.290 -0.086 0.000 0.790 14 L N -1.761 119.349 121.223 -0.189 0.000 2.670 14 L HA 0.297 4.506 4.340 -0.235 -0.010 0.251 14 L C 1.253 178.018 176.870 -0.175 0.000 1.548 14 L CA -1.401 53.295 54.840 -0.240 0.000 1.643 14 L CB 1.884 43.719 42.059 -0.373 0.000 2.174 14 L HN -0.094 8.037 8.230 -0.165 0.000 0.585 15 c N 0.000 118.510 118.600 -0.150 0.000 2.653 15 c HA 0.000 4.500 4.570 -0.116 0.000 0.325 15 c CA 0.000 56.263 56.329 -0.110 0.000 1.963 15 c CB 0.000 42.467 42.510 -0.072 0.000 2.134 15 c HN 0.000 8.130 8.230 -0.166 0.000 0.568