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 3hqr_1_S DATA FIRST_RESID 558 DATA SEQUENCE DLEMLAPYIP MDDDFQL 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 558 D HA 0.000 nan 4.640 nan 0.000 0.175 558 D C 0.000 176.306 176.300 0.011 0.000 2.045 558 D CA 0.000 54.005 54.000 0.009 0.000 0.868 558 D CB 0.000 40.804 40.800 0.007 0.000 0.688 559 L N 1.399 122.627 121.223 0.009 0.000 2.081 559 L HA -0.094 4.244 4.340 -0.004 0.000 0.212 559 L C 2.342 179.221 176.870 0.014 0.000 1.080 559 L CA 1.720 56.566 54.840 0.010 0.000 0.754 559 L CB -0.356 41.708 42.059 0.008 0.000 0.893 559 L HN 0.442 nan 8.230 nan 0.000 0.433 560 E N 0.914 121.123 120.200 0.014 0.000 2.118 560 E HA -0.288 4.060 4.350 -0.004 0.000 0.195 560 E C 2.209 178.825 176.600 0.026 0.000 0.992 560 E CA 1.766 58.177 56.400 0.019 0.000 0.804 560 E CB -0.086 29.624 29.700 0.017 0.000 0.741 560 E HN 0.593 nan 8.360 nan 0.000 0.458 561 M N -0.833 118.781 119.600 0.023 0.000 2.619 561 M HA 0.050 4.528 4.480 -0.004 0.000 0.251 561 M C 1.091 177.407 176.300 0.027 0.000 1.106 561 M CA 1.088 56.404 55.300 0.026 0.000 1.086 561 M CB 0.248 32.859 32.600 0.019 0.000 1.465 561 M HN 0.037 nan 8.290 nan 0.000 0.506 562 L N 0.310 121.547 121.223 0.024 0.000 2.537 562 L HA 0.480 4.817 4.340 -0.004 0.000 0.224 562 L C 1.319 178.205 176.870 0.028 0.000 1.065 562 L CA -0.352 54.502 54.840 0.023 0.000 0.860 562 L CB -0.387 41.682 42.059 0.016 0.000 1.086 562 L HN 0.317 nan 8.230 nan 0.000 0.482 563 A N 2.405 125.242 122.820 0.028 0.000 2.540 563 A HA 0.238 4.556 4.320 -0.004 0.000 0.239 563 A C -1.872 175.738 177.584 0.045 0.000 1.061 563 A CA -0.749 51.304 52.037 0.027 0.000 0.758 563 A CB -0.778 18.233 19.000 0.018 0.000 0.991 563 A HN 0.076 nan 8.150 nan 0.000 0.502 564 P HA -0.002 nan 4.420 nan 0.000 0.265 564 P C -0.544 176.798 177.300 0.070 0.000 1.222 564 P CA 0.244 63.380 63.100 0.059 0.000 0.767 564 P CB 0.041 31.762 31.700 0.034 0.000 0.801 565 Y N 6.169 126.471 120.300 0.003 0.000 2.702 565 Y HA 0.167 4.714 4.550 -0.006 0.000 0.336 565 Y C 0.496 176.399 175.900 0.005 0.000 1.235 565 Y CA 0.189 58.291 58.100 0.004 0.000 1.492 565 Y CB 0.188 38.650 38.460 0.004 0.000 1.308 565 Y HN 0.399 nan 8.280 nan 0.000 0.589 566 I N 4.255 124.243 120.570 -0.969 0.000 2.802 566 I HA 0.597 4.764 4.170 -0.004 0.000 0.298 566 I C -2.989 172.598 176.117 -0.884 0.000 1.176 566 I CA -2.873 58.012 61.300 -0.691 0.000 1.025 566 I CB 2.153 39.979 38.000 -0.289 0.000 1.243 566 I HN 0.364 nan 8.210 nan 0.000 0.424 567 P HA 0.152 nan 4.420 nan 0.000 0.269 567 P C 0.408 177.612 177.300 -0.160 0.000 1.209 567 P CA -0.499 62.480 63.100 -0.202 0.000 0.776 567 P CB 0.603 32.291 31.700 -0.020 0.000 0.876 568 M N 2.024 121.570 119.600 -0.090 0.000 2.510 568 M HA -0.019 4.459 4.480 -0.004 0.000 0.256 568 M C 0.453 176.738 176.300 -0.024 0.000 1.132 568 M CA 1.385 56.650 55.300 -0.060 0.000 1.105 568 M CB -0.168 32.412 32.600 -0.034 0.000 1.375 568 M HN 0.224 nan 8.290 nan 0.000 0.477 569 D N 1.188 121.585 120.400 -0.006 0.000 2.269 569 D HA -0.103 4.534 4.640 -0.004 0.000 0.220 569 D C -0.004 176.303 176.300 0.013 0.000 0.962 569 D CA 0.885 54.890 54.000 0.008 0.000 0.884 569 D CB -0.935 39.877 40.800 0.021 0.000 1.023 569 D HN 0.581 nan 8.370 nan 0.000 0.484 570 D N 1.075 121.487 120.400 0.020 0.000 2.631 570 D HA 0.198 4.836 4.640 -0.004 0.000 0.227 570 D C -0.881 175.447 176.300 0.046 0.000 1.146 570 D CA -0.601 53.420 54.000 0.035 0.000 1.009 570 D CB -0.020 40.807 40.800 0.045 0.000 1.057 570 D HN -0.131 nan 8.370 nan 0.000 0.509 571 D N 0.737 121.161 120.400 0.040 0.000 2.255 571 D HA 0.237 4.875 4.640 -0.004 0.000 0.249 571 D C -0.802 175.562 176.300 0.106 0.000 1.078 571 D CA -0.480 53.556 54.000 0.061 0.000 0.896 571 D CB 0.757 41.572 40.800 0.025 0.000 1.194 571 D HN 0.331 nan 8.370 nan 0.000 0.429 572 F N 1.497 121.441 119.950 -0.010 0.000 2.408 572 F HA 0.207 4.735 4.527 0.001 0.000 0.344 572 F C 0.239 176.035 175.800 -0.008 0.000 1.112 572 F CA -0.773 57.222 58.000 -0.007 0.000 1.096 572 F CB 1.040 40.036 39.000 -0.006 0.000 1.129 572 F HN 0.128 nan 8.300 nan 0.000 0.486 573 Q N 6.639 126.016 119.800 -0.705 0.000 2.286 573 Q HA 0.353 4.690 4.340 -0.004 0.000 0.257 573 Q C -0.942 174.674 176.000 -0.640 0.000 0.941 573 Q CA -0.643 54.854 55.803 -0.510 0.000 0.912 573 Q CB 0.958 29.474 28.738 -0.370 0.000 1.192 573 Q HN 0.793 nan 8.270 nan 0.000 0.410 574 L N 0.000 121.109 121.223 -0.189 0.000 0.000 574 L HA 0.000 4.337 4.340 -0.004 0.000 0.000 574 L CA 0.000 54.827 54.840 -0.021 0.000 0.000 574 L CB 0.000 42.099 42.059 0.066 0.000 0.000 574 L HN 0.000 nan 8.230 nan 0.000 0.000