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 1ma5_1_A DATA FIRST_RESID 1 DATA SEQUENCE KWcFRVcYRG IcYRRcR 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 K HA 0.000 4.190 4.320 -0.217 0.000 0.191 1 K C 0.000 176.399 176.600 -0.335 0.000 0.988 1 K CA 0.000 56.061 56.287 -0.377 0.000 0.838 1 K CB 0.000 32.284 32.500 -0.359 0.000 1.064 2 W N 0.059 121.399 121.300 0.068 0.000 1.746 2 W HA 0.146 4.848 4.660 0.070 0.000 0.569 2 W C 1.362 177.958 176.519 0.130 0.000 2.047 2 W CA -1.413 55.986 57.345 0.090 0.000 2.328 2 W CB -0.130 29.391 29.460 0.102 0.000 2.372 2 W HN -0.776 7.353 8.180 -0.085 0.000 0.797 3 c N -1.052 117.798 118.600 0.417 0.000 2.397 3 c HA -0.312 4.386 4.570 0.214 0.000 0.282 3 c C 0.445 174.798 174.090 0.439 0.000 1.252 3 c CA 2.220 58.721 56.329 0.285 0.000 1.811 3 c CB -0.971 41.652 42.510 0.187 0.000 2.027 3 c HN 0.051 8.562 8.230 0.468 0.000 0.503 4 F N -3.903 116.140 119.950 0.154 0.000 3.493 4 F HA -0.099 4.444 4.527 0.026 0.000 0.377 4 F C -1.536 174.352 175.800 0.147 0.000 1.117 4 F CA -0.214 57.843 58.000 0.094 0.000 0.629 4 F CB 0.056 39.108 39.000 0.087 0.000 1.945 4 F HN -0.505 8.035 8.300 0.463 0.038 0.431 5 R N -3.794 116.930 120.500 0.372 0.000 3.358 5 R HA -0.408 4.191 4.340 0.431 0.000 0.248 5 R C -1.353 175.120 176.300 0.288 0.000 0.981 5 R CA 0.232 56.561 56.100 0.382 0.000 0.662 5 R CB -3.321 27.215 30.300 0.393 0.000 1.037 5 R HN 0.116 8.647 8.270 0.435 0.000 0.460 6 V N -5.149 114.936 119.914 0.285 0.000 2.506 6 V HA -0.262 4.018 4.120 0.267 0.000 0.296 6 V C 0.751 176.973 176.094 0.214 0.000 1.004 6 V CA -0.850 61.606 62.300 0.259 0.000 1.150 6 V CB -0.860 31.122 31.823 0.265 0.000 0.911 6 V HN -0.431 7.937 8.190 0.316 0.012 0.476 7 c N 5.031 123.745 118.600 0.190 0.000 4.545 7 c HA -0.336 4.353 4.570 0.135 -0.038 0.300 7 c C -1.534 172.706 174.090 0.250 0.000 1.337 7 c CA 0.982 57.411 56.329 0.166 0.000 2.032 7 c CB -2.205 40.381 42.510 0.126 0.000 1.236 7 c HN 0.925 9.256 8.230 0.186 0.011 0.774 8 Y N -1.750 118.594 120.300 0.073 0.000 2.810 8 Y HA -0.020 4.565 4.550 0.059 0.000 0.355 8 Y C -1.509 174.439 175.900 0.079 0.000 1.211 8 Y CA -0.540 57.604 58.100 0.074 0.000 1.112 8 Y CB 1.457 39.967 38.460 0.083 0.000 1.383 8 Y HN -0.366 8.036 8.280 0.204 0.000 0.458 9 R N 1.096 121.034 120.500 -0.938 0.000 3.460 9 R HA -0.337 3.624 4.340 -0.631 0.000 0.254 9 R C -1.135 175.023 176.300 -0.236 0.000 1.028 9 R CA 1.497 57.244 56.100 -0.588 0.000 0.688 9 R CB -1.894 28.191 30.300 -0.357 0.000 1.062 9 R HN 0.683 7.779 8.270 -1.957 0.000 0.463 10 G N -5.533 103.166 108.800 -0.167 0.000 4.399 10 G HA2 -0.107 3.792 3.960 -0.100 0.000 0.158 10 G HA3 -0.107 3.792 3.960 -0.101 0.000 0.158 10 G C -2.100 172.779 174.900 -0.035 0.000 1.911 10 G CA -0.088 44.954 45.100 -0.096 0.000 0.926 10 G HN -0.311 7.842 8.290 -0.182 0.027 0.292 11 I N -5.585 114.992 120.570 0.012 0.000 2.192 11 I HA 0.088 4.287 4.170 0.049 0.000 0.314 11 I C -2.198 173.983 176.117 0.108 0.000 2.565 11 I CA -1.085 60.249 61.300 0.056 0.000 0.976 11 I CB 1.752 39.785 38.000 0.055 0.000 1.882 11 I HN -0.623 7.597 8.210 0.017 0.000 0.681 12 c N 1.707 120.367 118.600 0.100 0.000 2.540 12 c HA 0.020 4.801 4.570 0.134 -0.130 0.377 12 c C -1.150 173.020 174.090 0.132 0.000 1.274 12 c CA 1.762 58.157 56.329 0.109 0.000 1.718 12 c CB -2.231 40.316 42.510 0.062 0.000 2.391 12 c HN 0.121 8.394 8.230 0.073 0.000 0.565 13 Y N 5.696 126.033 120.300 0.061 0.000 2.490 13 Y HA 0.102 4.693 4.550 0.068 0.000 0.346 13 Y C -1.986 174.038 175.900 0.208 0.000 1.023 13 Y CA -0.943 57.205 58.100 0.081 0.000 1.142 13 Y CB 1.397 39.824 38.460 -0.055 0.000 1.126 13 Y HN 0.051 8.564 8.280 0.259 -0.078 0.647 14 R N 2.827 123.450 120.500 0.204 0.000 2.586 14 R HA -0.169 4.308 4.340 0.229 0.000 0.346 14 R C 0.046 176.500 176.300 0.257 0.000 1.044 14 R CA 1.425 57.646 56.100 0.200 0.000 1.004 14 R CB -0.544 29.807 30.300 0.086 0.000 0.968 14 R HN 0.334 8.653 8.270 0.081 0.000 0.438 15 R N 2.469 123.186 120.500 0.361 0.000 2.447 15 R HA 0.009 4.389 4.340 0.066 0.000 0.153 15 R C -0.975 175.131 176.300 -0.323 0.000 1.142 15 R CA 0.049 56.253 56.100 0.174 0.000 0.926 15 R CB -0.384 30.198 30.300 0.470 0.000 1.295 15 R HN 0.053 8.571 8.270 0.413 0.000 0.683 16 c N -0.492 118.025 118.600 -0.140 0.000 2.419 16 c HA -0.178 4.208 4.570 -0.306 0.000 0.283 16 c C -0.100 173.783 174.090 -0.346 0.000 1.373 16 c CA 0.610 56.798 56.329 -0.235 0.000 1.781 16 c CB -1.074 41.428 42.510 -0.014 0.000 1.886 16 c HN 0.254 8.499 8.230 0.024 0.000 0.520 17 R N 0.000 120.338 120.500 -0.270 0.000 0.000 17 R HA 0.000 4.254 4.340 -0.143 0.000 0.000 17 R CA 0.000 55.982 56.100 -0.197 0.000 0.000 17 R CB 0.000 30.139 30.300 -0.268 0.000 0.000 17 R HN 0.000 8.100 8.270 -0.205 0.047 0.000