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 3lly_1_B DATA FIRST_RESID 2 DATA SEQUENCE GRNGKSQSII VGPWGD 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 2 G C 0.000 174.899 174.900 -0.002 0.000 0.946 2 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 3 R N 0.108 120.606 120.500 -0.002 0.000 2.994 3 R HA -0.213 4.131 4.340 0.006 0.000 0.267 3 R C -0.147 176.152 176.300 -0.001 0.000 0.914 3 R CA 1.294 57.393 56.100 -0.002 0.000 0.668 3 R CB -1.633 28.666 30.300 -0.002 0.000 1.524 3 R HN 1.168 nan 8.270 nan 0.000 0.478 4 N N -0.401 118.298 118.700 -0.001 0.000 3.091 4 N HA 0.492 5.235 4.740 0.006 0.000 0.329 4 N C 0.723 176.233 175.510 -0.001 0.000 1.430 4 N CA -0.360 52.690 53.050 -0.001 0.000 0.755 4 N CB 0.595 39.082 38.487 -0.001 0.000 1.626 4 N HN 0.087 nan 8.380 nan 0.000 0.614 5 G N -1.288 107.512 108.800 -0.000 0.000 3.262 5 G HA2 0.079 4.043 3.960 0.006 0.000 0.228 5 G HA3 0.079 4.043 3.960 0.006 0.000 0.228 5 G C -0.421 174.480 174.900 0.000 0.000 1.197 5 G CA -0.211 44.889 45.100 0.000 0.000 0.819 5 G HN 0.400 nan 8.290 nan 0.000 0.531 6 K N 1.162 121.562 120.400 0.000 0.000 2.253 6 K HA 0.321 4.644 4.320 0.006 0.000 0.277 6 K C 0.195 176.795 176.600 0.001 0.000 1.053 6 K CA -0.262 56.026 56.287 0.001 0.000 0.892 6 K CB 1.667 34.167 32.500 0.000 0.000 1.102 6 K HN 0.068 nan 8.250 nan 0.000 0.469 7 S N 3.285 118.986 115.700 0.002 0.000 2.546 7 S HA -0.039 4.435 4.470 0.006 0.000 0.290 7 S C 0.018 174.620 174.600 0.002 0.000 1.290 7 S CA -0.282 57.919 58.200 0.002 0.000 1.069 7 S CB 0.341 63.542 63.200 0.003 0.000 0.846 7 S HN 0.320 nan 8.310 nan 0.000 0.495 8 Q N 2.552 122.353 119.800 0.002 0.000 2.221 8 Q HA 0.540 4.884 4.340 0.006 0.000 0.242 8 Q C -0.489 175.513 176.000 0.003 0.000 0.940 8 Q CA -0.271 55.533 55.803 0.002 0.000 0.896 8 Q CB 1.764 30.503 28.738 0.000 0.000 1.226 8 Q HN 0.685 nan 8.270 nan 0.000 0.463 9 S N 0.450 116.153 115.700 0.004 0.000 2.569 9 S HA 0.557 5.031 4.470 0.006 0.000 0.280 9 S C -0.267 174.337 174.600 0.007 0.000 1.111 9 S CA -0.675 57.529 58.200 0.007 0.000 0.887 9 S CB 1.189 64.395 63.200 0.009 0.000 1.095 9 S HN 0.415 nan 8.310 nan 0.000 0.476 10 I N 2.605 123.181 120.570 0.010 0.000 2.396 10 I HA 0.322 4.496 4.170 0.006 0.000 0.289 10 I C -0.707 175.420 176.117 0.017 0.000 1.056 10 I CA 0.146 61.453 61.300 0.012 0.000 1.365 10 I CB 0.302 38.312 38.000 0.017 0.000 1.407 10 I HN 0.391 nan 8.210 nan 0.000 0.509 11 I N 7.396 127.970 120.570 0.008 0.000 2.447 11 I HA 0.330 4.503 4.170 0.006 0.000 0.287 11 I C -0.363 175.749 176.117 -0.008 0.000 1.023 11 I CA -0.897 60.408 61.300 0.009 0.000 1.083 11 I CB 1.942 39.940 38.000 -0.004 0.000 1.245 11 I HN 0.269 nan 8.210 nan 0.000 0.434 12 V N 2.799 122.726 119.914 0.022 0.000 2.581 12 V HA 1.089 5.213 4.120 0.006 0.000 0.303 12 V C 0.282 176.266 176.094 -0.183 0.000 1.041 12 V CA -0.078 62.205 62.300 -0.028 0.000 0.907 12 V CB 0.917 32.829 31.823 0.148 0.000 0.994 12 V HN 1.086 nan 8.190 nan 0.000 0.442 13 G N 3.423 111.854 108.800 -0.615 0.000 2.352 13 G HA2 0.146 4.109 3.960 0.006 0.000 0.324 13 G HA3 0.146 4.109 3.960 0.006 0.000 0.324 13 G C -2.790 171.790 174.900 -0.534 0.000 1.249 13 G CA -0.237 44.275 45.100 -0.979 0.000 1.053 13 G HN 1.083 nan 8.290 nan 0.000 0.492 14 P HA 0.583 nan 4.420 nan 0.000 0.278 14 P C -1.031 176.040 177.300 -0.382 0.000 1.258 14 P CA -0.414 62.519 63.100 -0.279 0.000 0.811 14 P CB 0.953 32.594 31.700 -0.097 0.000 1.063 15 W N -0.975 120.325 121.300 -0.000 0.000 2.587 15 W HA 0.450 5.110 4.660 -0.000 0.000 0.324 15 W C 0.555 177.074 176.519 -0.000 0.000 1.040 15 W CA 0.191 57.536 57.345 -0.000 0.000 1.222 15 W CB 2.060 31.520 29.460 -0.000 0.000 1.381 15 W HN 0.853 nan 8.180 nan 0.000 0.483 16 G N 1.705 110.620 108.800 0.191 0.000 2.227 16 G HA2 -0.210 3.754 3.960 0.006 0.000 0.168 16 G HA3 -0.210 3.754 3.960 0.006 0.000 0.168 16 G C -0.253 174.684 174.900 0.061 0.000 1.006 16 G CA -0.600 44.568 45.100 0.114 0.000 0.684 16 G HN 0.390 nan 8.290 nan 0.000 0.489 17 D N 0.000 120.423 120.400 0.038 0.000 6.856 17 D HA 0.000 4.644 4.640 0.006 0.000 0.175 17 D CA 0.000 54.007 54.000 0.012 0.000 0.868 17 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 17 D HN 0.000 nan 8.370 nan 0.000 0.683