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 1lqb_1_D DATA FIRST_RESID 560 DATA SEQUENCE EMLAXYIPMD DDFQLRSF 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 560 E HA 0.000 nan 4.350 nan 0.000 0.291 560 E C 0.000 176.605 176.600 0.009 0.000 1.382 560 E CA 0.000 56.403 56.400 0.004 0.000 0.976 560 E CB 0.000 29.701 29.700 0.001 0.000 0.812 561 M N 3.809 123.415 119.600 0.010 0.000 2.063 561 M HA 0.319 4.799 4.480 -0.000 0.000 0.348 561 M C -0.609 175.705 176.300 0.022 0.000 1.180 561 M CA -0.552 54.758 55.300 0.015 0.000 1.059 561 M CB 0.686 33.294 32.600 0.013 0.000 1.544 561 M HN 0.448 nan 8.290 nan 0.000 0.447 562 L N 3.649 124.890 121.223 0.032 0.000 2.325 562 L HA 0.472 4.812 4.340 -0.000 0.000 0.284 562 L C 0.593 177.504 176.870 0.067 0.000 1.089 562 L CA -0.515 54.356 54.840 0.052 0.000 0.836 562 L CB 0.308 42.405 42.059 0.064 0.000 1.184 562 L HN 0.775 nan 8.230 nan 0.000 0.444 566 I N 3.662 124.295 120.570 0.104 0.000 2.315 566 I HA 0.314 4.484 4.170 -0.000 0.000 0.291 566 I C -1.644 174.544 176.117 0.120 0.000 1.006 566 I CA -1.969 59.345 61.300 0.022 0.000 1.265 566 I CB 1.490 39.495 38.000 0.007 0.000 1.387 566 I HN 0.590 nan 8.210 nan 0.000 0.475 567 P HA -0.188 nan 4.420 nan 0.000 0.218 567 P C 0.664 178.016 177.300 0.087 0.000 1.146 567 P CA 0.973 64.145 63.100 0.119 0.000 0.820 567 P CB 0.065 31.798 31.700 0.055 0.000 0.778 568 M N -1.234 118.397 119.600 0.051 0.000 3.165 568 M HA -0.141 4.339 4.480 -0.000 0.000 0.177 568 M C -1.517 174.799 176.300 0.026 0.000 1.252 568 M CA 0.347 55.666 55.300 0.032 0.000 0.804 568 M CB -0.996 31.627 32.600 0.039 0.000 1.290 568 M HN -0.070 nan 8.290 nan 0.000 0.698 569 D N 0.691 121.101 120.400 0.018 0.000 2.654 569 D HA 0.408 5.048 4.640 -0.000 0.000 0.255 569 D C -0.852 175.456 176.300 0.014 0.000 1.101 569 D CA -0.350 53.666 54.000 0.027 0.000 1.116 569 D CB 0.958 41.787 40.800 0.049 0.000 1.348 569 D HN 0.376 nan 8.370 nan 0.000 0.609 570 D N 1.120 121.542 120.400 0.036 0.000 2.338 570 D HA 0.133 4.773 4.640 -0.000 0.000 0.255 570 D C -0.440 175.874 176.300 0.022 0.000 1.237 570 D CA 0.040 54.059 54.000 0.030 0.000 0.883 570 D CB 0.554 41.387 40.800 0.054 0.000 1.087 570 D HN 0.128 nan 8.370 nan 0.000 0.485 571 D N 1.152 121.507 120.400 -0.074 0.000 2.364 571 D HA 0.124 4.764 4.640 -0.000 0.000 0.236 571 D C -0.049 176.176 176.300 -0.124 0.000 1.221 571 D CA 0.549 54.404 54.000 -0.242 0.000 0.891 571 D CB 0.344 41.005 40.800 -0.231 0.000 1.190 571 D HN 0.252 nan 8.370 nan 0.000 0.449 572 F N -1.795 118.137 119.950 -0.029 0.000 2.588 572 F HA 0.466 4.993 4.527 0.000 0.000 0.314 572 F C -0.444 175.334 175.800 -0.037 0.000 1.069 572 F CA -1.369 56.616 58.000 -0.025 0.000 0.931 572 F CB 0.713 39.703 39.000 -0.015 0.000 1.260 572 F HN -0.060 nan 8.300 nan 0.000 0.465 573 Q N 2.431 122.363 119.800 0.220 0.000 2.340 573 Q HA 0.417 4.757 4.340 -0.000 0.000 0.249 573 Q C -0.635 175.481 176.000 0.194 0.000 0.957 573 Q CA -0.272 55.603 55.803 0.120 0.000 0.882 573 Q CB 1.841 30.628 28.738 0.081 0.000 1.235 573 Q HN 0.778 nan 8.270 nan 0.000 0.439 574 L N 3.404 124.707 121.223 0.133 0.000 2.265 574 L HA 0.272 4.612 4.340 -0.000 0.000 0.288 574 L C 1.483 178.493 176.870 0.234 0.000 1.058 574 L CA -0.687 54.270 54.840 0.195 0.000 0.809 574 L CB 0.764 42.938 42.059 0.191 0.000 1.179 574 L HN 0.329 nan 8.230 nan 0.000 0.429 575 R N 0.981 121.581 120.500 0.166 0.000 2.200 575 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 575 R C 1.871 178.261 176.300 0.151 0.000 1.127 575 R CA 0.704 56.886 56.100 0.136 0.000 0.989 575 R CB -0.614 29.729 30.300 0.073 0.000 0.869 575 R HN 0.620 nan 8.270 nan 0.000 0.459 576 S N 0.384 116.198 115.700 0.190 0.000 2.440 576 S HA -0.069 4.401 4.470 -0.000 0.000 0.238 576 S C 0.485 175.050 174.600 -0.058 0.000 1.010 576 S CA 0.939 59.176 58.200 0.062 0.000 0.972 576 S CB -0.156 63.075 63.200 0.051 0.000 0.774 576 S HN 0.094 nan 8.310 nan 0.000 0.501 577 F N 0.000 119.963 119.950 0.021 0.000 0.000 577 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 577 F CA 0.000 58.011 58.000 0.018 0.000 0.000 577 F CB 0.000 39.012 39.000 0.020 0.000 0.000 577 F HN 0.000 nan 8.300 nan 0.000 0.000