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 1s4h_1_A DATA FIRST_RESID 1 DATA SEQUENCE EEADDDMGFG LFD 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 E HA 0.000 4.319 4.350 -0.052 0.000 0.291 1 E C 0.000 176.560 176.600 -0.067 0.000 1.382 1 E CA 0.000 56.366 56.400 -0.057 0.000 0.976 1 E CB 0.000 29.658 29.700 -0.070 0.000 0.812 2 E N 2.493 122.649 120.200 -0.072 0.000 2.152 2 E HA 0.203 4.515 4.350 -0.062 0.000 0.285 2 E C -0.909 175.623 176.600 -0.112 0.000 1.043 2 E CA 0.032 56.387 56.400 -0.075 0.000 0.839 2 E CB 0.164 29.828 29.700 -0.060 0.000 1.069 2 E HN 0.225 8.543 8.360 -0.069 0.000 0.399 3 A N 5.070 127.821 122.820 -0.115 0.000 2.683 3 A HA 0.043 4.255 4.320 -0.180 0.000 0.207 3 A C -0.732 176.790 177.584 -0.103 0.000 0.945 3 A CA 0.228 52.164 52.037 -0.168 0.000 1.233 3 A CB 0.195 19.025 19.000 -0.284 0.000 1.227 3 A HN 0.467 8.567 8.150 -0.084 0.000 0.470 4 D N 0.182 120.547 120.400 -0.059 0.000 2.889 4 D HA -0.008 4.623 4.640 -0.015 0.000 0.243 4 D C -0.684 175.608 176.300 -0.014 0.000 1.270 4 D CA -0.205 53.780 54.000 -0.025 0.000 0.838 4 D CB -0.025 40.764 40.800 -0.018 0.000 1.040 4 D HN -0.212 8.123 8.370 -0.060 0.000 0.480 5 D N 1.413 121.803 120.400 -0.017 0.000 3.123 5 D HA 0.050 4.692 4.640 0.003 0.000 0.305 5 D C -0.803 175.514 176.300 0.029 0.000 1.373 5 D CA -0.388 53.612 54.000 0.000 0.000 0.889 5 D CB -0.461 40.331 40.800 -0.013 0.000 1.070 5 D HN -0.663 7.590 8.370 -0.037 0.095 0.494 6 D N 0.900 121.324 120.400 0.040 0.000 3.617 6 D HA -0.376 4.303 4.640 0.065 0.000 0.226 6 D C -1.570 174.792 176.300 0.104 0.000 1.125 6 D CA 1.594 55.634 54.000 0.066 0.000 1.083 6 D CB -0.582 40.254 40.800 0.060 0.000 0.833 6 D HN 0.109 8.437 8.370 0.030 0.060 0.399 7 M N 0.145 119.823 119.600 0.130 0.000 2.624 7 M HA 0.176 4.757 4.480 0.169 0.000 0.286 7 M C -2.466 173.968 176.300 0.223 0.000 1.095 7 M CA -0.521 54.895 55.300 0.192 0.000 0.865 7 M CB 2.601 35.361 32.600 0.268 0.000 1.762 7 M HN -0.300 8.056 8.290 0.111 0.000 0.527 8 G N 1.195 109.929 108.800 -0.110 0.000 2.348 8 G HA2 -0.042 3.596 3.960 -0.537 0.000 0.196 8 G HA3 -0.042 3.925 3.960 0.012 0.000 0.196 8 G C -2.110 172.600 174.900 -0.317 0.000 2.862 8 G CA 0.023 44.960 45.100 -0.272 0.000 0.802 8 G HN 0.206 8.287 8.290 -0.349 0.000 0.500 9 F N -0.454 119.194 119.950 -0.503 0.000 3.461 9 F HA 0.308 4.714 4.527 -0.202 0.000 0.328 9 F C -1.954 173.643 175.800 -0.339 0.000 1.160 9 F CA -2.326 55.489 58.000 -0.308 0.000 0.879 9 F CB 0.604 39.479 39.000 -0.208 0.000 1.559 9 F HN -0.469 6.844 8.300 -1.646 0.000 0.510 10 G N 0.210 109.203 108.800 0.321 0.000 2.687 10 G HA2 -0.060 4.057 3.960 0.037 0.000 0.288 10 G HA3 -0.060 3.968 3.960 0.114 0.000 0.288 10 G C -1.964 173.046 174.900 0.183 0.000 0.713 10 G CA 1.396 46.588 45.100 0.153 0.000 2.023 10 G HN 0.049 8.539 8.290 0.333 0.000 0.529 11 L N 3.580 124.764 121.223 -0.066 0.000 1.301 11 L HA 0.149 4.513 4.340 0.039 0.000 0.088 11 L C -1.092 175.733 176.870 -0.075 0.000 1.466 11 L CA 0.712 55.508 54.840 -0.073 0.000 1.141 11 L CB 0.715 42.711 42.059 -0.105 0.000 2.338 11 L HN 0.054 8.164 8.230 -0.174 0.016 0.453 12 F N -3.403 116.477 119.950 -0.115 0.000 2.798 12 F HA 0.410 4.902 4.527 -0.058 0.000 0.328 12 F C 0.667 176.413 175.800 -0.090 0.000 1.098 12 F CA -1.292 56.648 58.000 -0.100 0.000 1.172 12 F CB -0.004 38.919 39.000 -0.129 0.000 1.072 12 F HN -0.428 7.247 8.300 -1.042 0.000 0.555 13 D N 0.000 120.275 120.400 -0.208 0.000 0.000 13 D HA 0.000 4.651 4.640 0.018 0.000 0.000 13 D CA 0.000 53.956 54.000 -0.074 0.000 0.000 13 D CB 0.000 40.715 40.800 -0.141 0.000 0.000 13 D HN 0.000 8.106 8.370 -0.440 0.000 0.000