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 1kfp_1_A DATA FIRST_RESID 2 DATA SEQUENCE cRRLcYKQRc VTYcRGR 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 2 c HA 0.000 4.613 4.570 0.071 0.000 0.325 2 c C 0.000 174.122 174.090 0.053 0.000 1.270 2 c CA 0.000 56.361 56.329 0.053 0.000 1.963 2 c CB 0.000 42.535 42.510 0.041 0.000 2.134 3 R N 1.508 122.053 120.500 0.074 0.000 2.888 3 R HA 0.478 4.839 4.340 0.034 0.000 0.264 3 R C -2.222 174.109 176.300 0.051 0.000 1.045 3 R CA -1.380 54.751 56.100 0.051 0.000 0.962 3 R CB 4.263 34.591 30.300 0.046 0.000 1.210 3 R HN 0.878 9.214 8.270 0.109 0.000 0.479 4 R N 2.101 122.609 120.500 0.013 0.000 2.604 4 R HA 0.646 5.121 4.340 0.022 -0.122 0.287 4 R C -1.535 174.725 176.300 -0.067 0.000 0.970 4 R CA -0.824 55.274 56.100 -0.004 0.000 0.946 4 R CB 1.765 32.064 30.300 -0.002 0.000 1.127 4 R HN 0.161 8.433 8.270 0.004 0.000 0.473 5 L N 4.374 125.525 121.223 -0.121 0.000 2.424 5 L HA 0.477 4.719 4.340 -0.164 0.000 0.258 5 L C -2.880 173.910 176.870 -0.133 0.000 0.995 5 L CA -0.402 54.311 54.840 -0.212 0.000 0.821 5 L CB 4.381 46.126 42.059 -0.523 0.000 1.383 5 L HN 0.602 8.675 8.230 -0.084 0.107 0.410 6 c N 2.540 121.075 118.600 -0.108 0.000 2.498 6 c HA 0.209 4.832 4.570 0.001 -0.052 0.316 6 c C -1.083 172.991 174.090 -0.026 0.000 1.209 6 c CA -0.885 55.422 56.329 -0.036 0.000 1.518 6 c CB 1.950 44.443 42.510 -0.030 0.000 2.147 6 c HN 0.237 8.389 8.230 -0.131 0.000 0.483 7 Y N 4.859 125.128 120.300 -0.052 0.000 2.802 7 Y HA -0.014 4.507 4.550 -0.047 0.000 0.330 7 Y C -0.422 175.464 175.900 -0.024 0.000 1.193 7 Y CA -1.590 56.489 58.100 -0.036 0.000 1.427 7 Y CB -0.682 37.770 38.460 -0.014 0.000 1.357 7 Y HN 0.757 9.001 8.280 0.164 0.135 0.501 8 K N 4.353 124.697 120.400 -0.093 0.000 2.878 8 K HA -0.419 3.865 4.320 -0.060 0.000 0.240 8 K C -0.882 175.739 176.600 0.035 0.000 0.891 8 K CA 1.874 58.132 56.287 -0.049 0.000 0.659 8 K CB -1.432 31.003 32.500 -0.108 0.000 1.280 8 K HN 0.317 8.410 8.250 -0.187 0.045 0.486 9 Q N -5.645 114.197 119.800 0.071 0.000 2.013 9 Q HA -0.083 4.281 4.340 0.040 0.000 0.158 9 Q C -1.235 174.803 176.000 0.064 0.000 0.689 9 Q CA 0.030 55.872 55.803 0.065 0.000 0.835 9 Q CB 1.025 29.813 28.738 0.085 0.000 1.165 9 Q HN -0.084 8.139 8.270 0.083 0.097 0.343 10 R N 0.009 120.570 120.500 0.101 0.000 2.549 10 R HA 0.295 4.666 4.340 0.052 0.000 0.267 10 R C -1.900 174.442 176.300 0.070 0.000 1.045 10 R CA 0.122 56.270 56.100 0.080 0.000 1.115 10 R CB 2.867 33.220 30.300 0.089 0.000 1.121 10 R HN -0.185 8.087 8.270 0.164 0.096 0.543 11 c N 2.360 120.989 118.600 0.048 0.000 2.551 11 c HA 0.634 5.381 4.570 0.020 -0.165 0.332 11 c C -0.864 173.249 174.090 0.037 0.000 1.139 11 c CA -1.132 55.215 56.329 0.030 0.000 1.328 11 c CB 1.184 43.704 42.510 0.016 0.000 1.903 11 c HN 0.275 8.532 8.230 0.044 0.000 0.459 12 V N 2.416 122.354 119.914 0.040 0.000 3.103 12 V HA 0.687 4.844 4.120 0.063 0.000 0.311 12 V C -2.177 173.966 176.094 0.083 0.000 1.322 12 V CA -3.091 59.253 62.300 0.073 0.000 1.063 12 V CB 2.432 34.329 31.823 0.123 0.000 1.090 12 V HN 1.189 9.388 8.190 0.016 0.000 0.462 13 T N 0.538 115.174 114.554 0.136 0.000 2.888 13 T HA 0.554 5.117 4.350 0.121 -0.140 0.284 13 T C -1.185 173.708 174.700 0.322 0.000 1.017 13 T CA -0.366 61.828 62.100 0.157 0.000 1.022 13 T CB 1.383 70.309 68.868 0.096 0.000 1.013 13 T HN -0.253 8.067 8.240 0.134 0.000 0.465 14 Y N 5.795 126.105 120.300 0.016 0.000 2.326 14 Y HA 0.243 4.803 4.550 0.016 0.000 0.331 14 Y C -1.915 173.992 175.900 0.011 0.000 0.962 14 Y CA -1.247 56.862 58.100 0.016 0.000 1.167 14 Y CB 2.555 41.026 38.460 0.018 0.000 1.148 14 Y HN 0.885 9.322 8.280 0.262 0.000 0.463 15 c N 6.557 125.190 118.600 0.055 0.000 2.319 15 c HA 0.462 5.064 4.570 0.053 0.000 0.323 15 c C -0.743 173.340 174.090 -0.011 0.000 1.277 15 c CA -1.200 55.147 56.329 0.030 0.000 1.517 15 c CB 0.980 43.499 42.510 0.014 0.000 2.206 15 c HN 0.480 8.696 8.230 -0.022 0.000 0.486 16 R N 3.782 124.287 120.500 0.008 0.000 2.500 16 R HA 0.186 4.500 4.340 -0.042 0.000 0.277 16 R C -0.102 176.191 176.300 -0.011 0.000 1.026 16 R CA 0.363 56.456 56.100 -0.011 0.000 1.058 16 R CB 0.883 31.191 30.300 0.014 0.000 1.078 16 R HN 0.590 8.878 8.270 0.031 0.000 0.509 17 G N 1.595 110.383 108.800 -0.020 0.000 2.381 17 G HA2 -0.208 3.745 3.960 -0.012 0.000 0.672 17 G HA3 -0.208 3.746 3.960 -0.011 0.000 0.672 17 G C -1.732 173.154 174.900 -0.023 0.000 1.324 17 G CA -0.880 44.211 45.100 -0.015 0.000 0.975 17 G HN 0.252 8.525 8.290 -0.029 0.000 0.593 18 R N 0.000 120.489 120.500 -0.018 0.000 0.000 18 R HA 0.000 4.325 4.340 -0.026 0.000 0.000 18 R CA 0.000 56.088 56.100 -0.020 0.000 0.000 18 R CB 0.000 30.289 30.300 -0.019 0.000 0.000 18 R HN 0.000 8.262 8.270 -0.013 0.000 0.000