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 1y58_1_A DATA FIRST_RESID 1 DATA SEQUENCE cRRWQWRMKK LGc 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 4.637 4.570 0.111 0.000 0.325 1 c C 0.000 174.191 174.090 0.168 0.000 1.270 1 c CA 0.000 56.413 56.329 0.140 0.000 1.963 1 c CB 0.000 42.536 42.510 0.044 0.000 2.134 2 R N 0.492 121.140 120.500 0.247 0.000 4.335 2 R HA 0.024 4.472 4.340 0.181 0.000 0.050 2 R C -1.605 174.850 176.300 0.258 0.000 0.766 2 R CA 1.223 57.468 56.100 0.241 0.000 2.101 2 R CB 0.626 31.095 30.300 0.282 0.000 1.383 2 R HN 0.090 8.536 8.270 0.293 0.000 0.441 3 R N -3.772 116.916 120.500 0.314 0.000 2.512 3 R HA 0.052 4.702 4.340 0.516 0.000 0.191 3 R C -1.708 174.706 176.300 0.191 0.000 0.622 3 R CA 0.111 56.361 56.100 0.251 0.000 0.844 3 R CB 0.834 31.092 30.300 -0.070 0.000 1.228 3 R HN -0.147 8.428 8.270 0.508 0.000 0.587 4 W N -5.618 115.279 121.300 -0.673 0.000 4.893 4 W HA 0.145 4.113 4.660 -1.153 0.000 0.152 4 W C -1.779 173.666 176.519 -1.789 0.000 1.255 4 W CA 0.229 56.880 57.345 -1.158 0.000 1.699 4 W CB -0.491 28.689 29.460 -0.465 0.000 0.540 4 W HN -0.511 7.544 8.180 -0.208 0.000 1.068 5 Q N 2.268 121.542 119.800 -0.877 0.000 2.642 5 Q HA 0.063 4.080 4.340 -0.693 -0.093 0.319 5 Q C -0.807 174.973 176.000 -0.368 0.000 1.030 5 Q CA 0.124 55.513 55.803 -0.690 0.000 0.943 5 Q CB -2.251 26.117 28.738 -0.616 0.000 1.323 5 Q HN 0.189 8.122 8.270 -0.562 0.000 0.419 6 W N -2.124 119.214 121.300 0.064 0.000 2.480 6 W HA -0.001 4.775 4.660 0.048 -0.087 0.299 6 W C 0.576 177.110 176.519 0.023 0.000 1.187 6 W CA 0.885 58.261 57.345 0.052 0.000 1.347 6 W CB -0.448 29.052 29.460 0.067 0.000 1.121 6 W HN -0.470 6.689 8.180 -1.536 0.099 0.533 7 R N -3.547 117.301 120.500 0.581 0.000 2.164 7 R HA 0.200 4.680 4.340 0.233 0.000 0.198 7 R C 1.028 177.416 176.300 0.147 0.000 1.028 7 R CA -0.004 56.301 56.100 0.343 0.000 1.083 7 R CB 1.352 31.900 30.300 0.414 0.000 1.026 7 R HN -0.168 8.657 8.270 0.925 0.000 0.514 8 M N 0.514 120.151 119.600 0.062 0.000 3.654 8 M HA 0.268 4.734 4.480 -0.023 0.000 0.212 8 M C -0.997 175.185 176.300 -0.197 0.000 1.354 8 M CA -0.781 54.475 55.300 -0.073 0.000 1.564 8 M CB -1.842 30.703 32.600 -0.092 0.000 1.056 8 M HN -0.169 8.177 8.290 0.094 0.000 0.608 9 K N 3.348 123.664 120.400 -0.141 0.000 2.989 9 K HA -0.104 4.053 4.320 -0.272 0.000 0.264 9 K C -0.258 176.229 176.600 -0.188 0.000 1.228 9 K CA 0.673 56.849 56.287 -0.184 0.000 1.186 9 K CB -2.319 30.119 32.500 -0.105 0.000 1.409 9 K HN -0.087 8.061 8.250 -0.068 0.061 0.271 10 K N -0.499 119.762 120.400 -0.233 0.000 2.067 10 K HA -0.147 4.085 4.320 -0.146 0.000 0.203 10 K C 0.852 177.308 176.600 -0.241 0.000 1.048 10 K CA 2.009 58.178 56.287 -0.198 0.000 0.954 10 K CB 0.076 32.470 32.500 -0.177 0.000 0.737 10 K HN 0.428 8.430 8.250 -0.283 0.078 0.444 11 L N -0.585 120.415 121.223 -0.371 0.000 2.509 11 L HA 0.034 4.201 4.340 -0.288 0.000 0.222 11 L C 0.182 176.824 176.870 -0.380 0.000 1.123 11 L CA -0.076 54.517 54.840 -0.411 0.000 0.856 11 L CB 0.714 42.385 42.059 -0.647 0.000 0.985 11 L HN -0.304 7.653 8.230 -0.456 0.000 0.456 12 G N -1.873 106.704 108.800 -0.371 0.000 2.182 12 G HA2 -0.358 3.473 3.960 -0.216 0.000 0.248 12 G HA3 -0.358 3.490 3.960 -0.187 0.000 0.248 12 G C -0.480 174.255 174.900 -0.275 0.000 1.042 12 G CA -0.657 44.287 45.100 -0.260 0.000 0.775 12 G HN -0.006 7.999 8.290 -0.394 0.048 0.501 13 c N 0.000 118.287 118.600 -0.522 0.000 0.000 13 c HA 0.000 3.879 4.570 -1.151 0.000 0.000 13 c CA 0.000 56.112 56.329 -0.362 0.000 0.000 13 c CB 0.000 42.508 42.510 -0.003 0.000 0.000 13 c HN 0.000 nan 8.230 nan 0.000 0.000