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 1x7k_1_A DATA FIRST_RESID 1 DATA SEQUENCE RRWcFRVcYR GRFcYRKcR 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 R HA 0.000 4.419 4.340 0.132 0.000 0.208 1 R C 0.000 176.489 176.300 0.315 0.000 0.893 1 R CA 0.000 56.216 56.100 0.193 0.000 0.921 1 R CB 0.000 30.389 30.300 0.149 0.000 0.687 2 R N 1.417 122.041 120.500 0.207 0.000 2.500 2 R HA 0.178 4.355 4.340 -0.272 0.000 0.277 2 R C -1.262 175.110 176.300 0.120 0.000 1.026 2 R CA -0.074 56.022 56.100 -0.007 0.000 1.058 2 R CB 0.842 31.150 30.300 0.014 0.000 1.078 2 R HN 0.271 8.638 8.270 0.161 0.000 0.509 3 W N -1.504 119.609 121.300 -0.312 0.000 3.890 3 W HA -0.003 4.568 4.660 -0.148 0.000 0.298 3 W C -1.536 174.796 176.519 -0.311 0.000 1.165 3 W CA -1.237 55.972 57.345 -0.226 0.000 1.343 3 W CB -1.281 28.093 29.460 -0.143 0.000 1.067 3 W HN -0.089 7.410 8.180 -1.135 0.000 0.398 4 c N 3.880 122.352 118.600 -0.213 0.000 0.168 4 c HA -0.349 4.201 4.570 -0.033 0.000 0.017 4 c C -1.671 172.062 174.090 -0.596 0.000 0.171 4 c CA 0.532 56.738 56.329 -0.206 0.000 0.499 4 c CB -0.574 41.944 42.510 0.013 0.000 3.212 4 c HN 0.393 8.577 8.230 -0.077 0.000 1.118 5 F N 6.028 125.893 119.950 -0.142 0.000 2.518 5 F HA 0.191 4.560 4.527 -0.265 0.000 0.323 5 F C -1.137 174.614 175.800 -0.083 0.000 1.129 5 F CA -0.215 57.688 58.000 -0.162 0.000 0.920 5 F CB 3.562 42.498 39.000 -0.107 0.000 1.160 5 F HN -0.010 8.347 8.300 0.096 0.000 0.440 6 R N 3.323 123.878 120.500 0.090 0.000 2.494 6 R HA 0.225 4.775 4.340 0.128 -0.133 0.305 6 R C -1.612 174.763 176.300 0.124 0.000 0.959 6 R CA -1.227 54.929 56.100 0.093 0.000 0.864 6 R CB 1.817 32.127 30.300 0.016 0.000 1.159 6 R HN 0.107 8.387 8.270 0.017 0.000 0.446 7 V N 4.746 124.775 119.914 0.192 0.000 2.406 7 V HA 0.074 4.285 4.120 0.153 0.000 0.272 7 V C -0.871 175.343 176.094 0.201 0.000 1.043 7 V CA -0.167 62.266 62.300 0.221 0.000 0.915 7 V CB 0.952 32.959 31.823 0.307 0.000 0.988 7 V HN 0.131 8.468 8.190 0.244 0.000 0.466 8 c N 7.328 126.002 118.600 0.123 0.000 2.335 8 c HA 0.288 4.987 4.570 -0.028 -0.146 0.363 8 c C -0.488 173.728 174.090 0.209 0.000 1.198 8 c CA -0.312 56.066 56.329 0.082 0.000 2.279 8 c CB 1.384 43.921 42.510 0.045 0.000 2.334 8 c HN 0.608 8.901 8.230 0.105 0.000 0.559 9 Y N 3.667 124.015 120.300 0.080 0.000 2.587 9 Y HA -0.024 4.607 4.550 0.135 0.000 0.328 9 Y C -1.657 174.286 175.900 0.072 0.000 0.980 9 Y CA -0.809 57.366 58.100 0.125 0.000 1.272 9 Y CB 0.537 39.113 38.460 0.193 0.000 1.094 9 Y HN 0.562 8.796 8.280 0.265 0.204 0.503 10 R N 8.667 129.113 120.500 -0.089 0.000 3.152 10 R HA -0.309 3.985 4.340 -0.077 0.000 0.252 10 R C -0.317 176.001 176.300 0.031 0.000 0.930 10 R CA 0.722 56.791 56.100 -0.050 0.000 0.642 10 R CB -0.965 29.299 30.300 -0.061 0.000 1.205 10 R HN 0.612 8.780 8.270 -0.169 0.000 0.452 11 G N -3.495 105.324 108.800 0.032 0.000 2.212 11 G HA2 -0.413 3.567 3.960 0.033 0.000 0.267 11 G HA3 -0.413 3.567 3.960 0.032 0.000 0.267 11 G C -1.260 173.683 174.900 0.071 0.000 1.002 11 G CA 0.229 45.354 45.100 0.041 0.000 0.729 11 G HN 0.344 8.644 8.290 0.017 0.000 0.517 12 R N -4.117 116.456 120.500 0.121 0.000 2.664 12 R HA 0.052 4.458 4.340 0.110 0.000 0.266 12 R C -2.243 174.242 176.300 0.308 0.000 1.046 12 R CA -1.694 54.511 56.100 0.176 0.000 0.885 12 R CB 1.746 32.164 30.300 0.198 0.000 1.254 12 R HN -0.987 7.177 8.270 0.135 0.186 0.465 13 F N -1.525 118.392 119.950 -0.055 0.000 2.168 13 F HA -0.343 4.055 4.527 -0.216 0.000 0.451 13 F C -2.058 173.476 175.800 -0.443 0.000 1.209 13 F CA 0.386 58.270 58.000 -0.193 0.000 1.469 13 F CB -0.372 38.584 39.000 -0.073 0.000 2.294 13 F HN 0.165 8.530 8.300 0.109 0.000 0.741 14 c N 3.038 121.309 118.600 -0.548 0.000 2.529 14 c HA 0.643 5.146 4.570 -0.527 -0.249 0.329 14 c C -0.335 173.275 174.090 -0.800 0.000 1.194 14 c CA -1.817 54.164 56.329 -0.581 0.000 1.779 14 c CB 2.526 44.905 42.510 -0.219 0.000 2.322 14 c HN -0.163 7.756 8.230 -0.518 0.000 0.500 15 Y N 2.846 123.180 120.300 0.056 0.000 2.837 15 Y HA 0.187 4.741 4.550 0.008 0.000 0.356 15 Y C -0.624 175.298 175.900 0.035 0.000 1.035 15 Y CA -2.025 56.097 58.100 0.036 0.000 1.165 15 Y CB -0.702 37.794 38.460 0.060 0.000 1.147 15 Y HN 0.410 8.525 8.280 -0.105 0.101 0.628 16 R N 2.760 123.313 120.500 0.089 0.000 2.705 16 R HA -0.260 4.116 4.340 0.060 0.000 0.264 16 R C -0.165 176.195 176.300 0.101 0.000 0.988 16 R CA 1.346 57.491 56.100 0.075 0.000 1.103 16 R CB 0.299 30.628 30.300 0.049 0.000 0.950 16 R HN 0.327 8.611 8.270 0.024 0.000 0.427 17 K N 1.840 122.293 120.400 0.088 0.000 2.636 17 K HA 0.132 4.501 4.320 0.081 0.000 0.286 17 K C -2.068 174.582 176.600 0.084 0.000 1.100 17 K CA 0.054 56.395 56.287 0.090 0.000 0.991 17 K CB 1.636 34.199 32.500 0.106 0.000 1.323 17 K HN 0.253 8.544 8.250 0.070 0.000 0.478 18 c N 4.171 122.816 118.600 0.076 0.000 2.355 18 c HA 0.629 5.245 4.570 0.076 0.000 0.332 18 c C -0.889 173.245 174.090 0.073 0.000 1.255 18 c CA -0.969 55.407 56.329 0.078 0.000 1.792 18 c CB 0.669 43.230 42.510 0.085 0.000 2.300 18 c HN 0.465 8.738 8.230 0.071 0.000 0.515 19 R N 0.000 120.547 120.500 0.078 0.000 2.786 19 R HA 0.000 4.374 4.340 0.056 0.000 0.208 19 R CA 0.000 56.140 56.100 0.066 0.000 0.921 19 R CB 0.000 30.338 30.300 0.064 0.000 0.687 19 R HN 0.000 8.322 8.270 0.087 0.000 0.535