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 2y0n_1_G DATA FIRST_RESID 553 DATA SEQUENCE VTSFFPXXXX XXXXXITPFL PVVAFGRPLP KLAPQNFE 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 553 V HA 0.000 nan 4.120 nan 0.000 0.244 553 V C 0.000 176.003 176.094 -0.151 0.000 1.182 553 V CA 0.000 62.233 62.300 -0.112 0.000 1.235 553 V CB 0.000 31.736 31.823 -0.145 0.000 1.184 554 T N -1.678 112.782 114.554 -0.157 0.000 3.058 554 T HA 0.513 4.861 4.350 -0.004 0.000 0.278 554 T C 0.467 175.055 174.700 -0.187 0.000 0.974 554 T CA 0.388 62.398 62.100 -0.150 0.000 0.893 554 T CB 0.385 69.207 68.868 -0.077 0.000 1.138 554 T HN 0.996 nan 8.240 nan 0.000 0.529 555 S N -0.165 115.389 115.700 -0.243 0.000 2.550 555 S HA 0.572 5.040 4.470 -0.004 0.000 0.270 555 S C -1.000 173.404 174.600 -0.326 0.000 1.145 555 S CA -0.742 57.336 58.200 -0.204 0.000 0.852 555 S CB 1.082 64.330 63.200 0.079 0.000 1.119 555 S HN 0.161 nan 8.310 nan 0.000 0.465 556 F N 0.879 120.793 119.950 -0.060 0.000 2.797 556 F HA 0.414 4.939 4.527 -0.004 0.000 0.302 556 F C 0.133 175.681 175.800 -0.420 0.000 1.130 556 F CA -0.035 57.797 58.000 -0.280 0.000 1.387 556 F CB -0.092 38.666 39.000 -0.403 0.000 1.107 556 F HN 0.311 nan 8.300 nan 0.000 0.577 557 F N 0.081 120.092 119.950 0.102 0.000 2.507 557 F HA 0.575 5.100 4.527 -0.004 0.000 0.327 557 F C -1.404 174.414 175.800 0.030 0.000 1.068 557 F CA -2.660 55.381 58.000 0.068 0.000 0.965 557 F CB -0.271 38.763 39.000 0.056 0.000 1.192 557 F HN -0.273 nan 8.300 nan 0.000 0.476 569 T N 3.887 118.490 114.554 0.083 0.000 3.578 569 T HA 0.314 4.662 4.350 -0.004 0.000 0.343 569 T C -2.665 172.109 174.700 0.123 0.000 1.126 569 T CA -0.549 61.603 62.100 0.087 0.000 1.092 569 T CB 2.376 71.299 68.868 0.091 0.000 1.160 569 T HN -0.093 nan 8.240 nan 0.000 0.469 570 P HA 0.389 nan 4.420 nan 0.000 0.266 570 P C -0.806 176.510 177.300 0.026 0.000 1.195 570 P CA -0.280 62.794 63.100 -0.042 0.000 0.768 570 P CB 0.211 31.866 31.700 -0.076 0.000 0.838 571 F N 0.686 120.638 119.950 0.003 0.000 2.618 571 F HA 0.618 5.142 4.527 -0.005 0.000 0.332 571 F C -0.696 175.104 175.800 0.000 0.000 1.061 571 F CA -2.038 55.963 58.000 0.002 0.000 0.974 571 F CB 0.377 39.378 39.000 0.002 0.000 1.310 571 F HN 0.102 nan 8.300 nan 0.000 0.491 572 L N 3.966 125.340 121.223 0.252 0.000 2.331 572 L HA 0.606 4.944 4.340 -0.004 0.000 0.278 572 L C -2.421 174.601 176.870 0.253 0.000 1.106 572 L CA -1.607 53.317 54.840 0.141 0.000 0.824 572 L CB 0.178 42.297 42.059 0.100 0.000 1.142 572 L HN 0.612 nan 8.230 nan 0.000 0.443 573 P HA 0.324 nan 4.420 nan 0.000 0.287 573 P C -1.276 176.076 177.300 0.086 0.000 1.290 573 P CA -0.640 62.562 63.100 0.169 0.000 0.889 573 P CB 1.537 33.290 31.700 0.088 0.000 1.190 574 V N 1.282 121.241 119.914 0.074 0.000 2.521 574 V HA 0.108 4.226 4.120 -0.004 0.000 0.286 574 V C 0.454 176.549 176.094 0.002 0.000 1.034 574 V CA 0.072 62.386 62.300 0.023 0.000 1.045 574 V CB 0.764 32.593 31.823 0.011 0.000 0.974 574 V HN 0.223 nan 8.190 nan 0.000 0.480 575 V N 4.214 124.112 119.914 -0.026 0.000 2.555 575 V HA 0.907 5.025 4.120 -0.004 0.000 0.302 575 V C 0.172 176.198 176.094 -0.114 0.000 1.038 575 V CA -0.460 61.814 62.300 -0.044 0.000 0.887 575 V CB 1.636 33.442 31.823 -0.028 0.000 0.991 575 V HN 1.016 nan 8.190 nan 0.000 0.434 576 A N 2.732 125.457 122.820 -0.160 0.000 2.455 576 A HA 0.827 5.145 4.320 -0.004 0.000 0.300 576 A C -0.515 176.875 177.584 -0.322 0.000 1.040 576 A CA -0.538 51.249 52.037 -0.416 0.000 0.697 576 A CB 0.667 19.308 19.000 -0.598 0.000 1.265 576 A HN 1.130 nan 8.150 nan 0.000 0.407 577 F N 0.644 120.598 119.950 0.007 0.000 3.069 577 F HA -0.224 4.302 4.527 -0.003 0.000 0.285 577 F C 1.636 177.438 175.800 0.004 0.000 0.827 577 F CA 1.604 59.607 58.000 0.005 0.000 1.108 577 F CB -1.563 37.441 39.000 0.006 0.000 1.252 577 F HN 2.165 nan 8.300 nan 0.000 0.483 578 G N -0.980 107.874 108.800 0.091 0.000 2.176 578 G HA2 -0.301 3.657 3.960 -0.004 0.000 0.253 578 G HA3 -0.301 3.657 3.960 -0.004 0.000 0.253 578 G C 0.347 175.277 174.900 0.050 0.000 0.979 578 G CA 0.125 45.261 45.100 0.061 0.000 0.641 578 G HN 0.611 nan 8.290 nan 0.000 0.530 579 R N -0.179 120.357 120.500 0.061 0.000 2.837 579 R HA 0.487 4.825 4.340 -0.004 0.000 0.271 579 R C -2.973 173.346 176.300 0.031 0.000 0.993 579 R CA -1.999 54.130 56.100 0.048 0.000 0.931 579 R CB 1.924 32.267 30.300 0.072 0.000 1.206 579 R HN -0.010 nan 8.270 nan 0.000 0.474 580 P HA 0.084 nan 4.420 nan 0.000 0.269 580 P C -0.441 176.882 177.300 0.037 0.000 1.209 580 P CA -0.077 63.037 63.100 0.023 0.000 0.776 580 P CB 0.549 32.259 31.700 0.018 0.000 0.876 581 L N 5.262 126.504 121.223 0.033 0.000 2.319 581 L HA 0.266 4.604 4.340 -0.004 0.000 0.280 581 L C -1.481 175.422 176.870 0.054 0.000 1.099 581 L CA -1.670 53.193 54.840 0.038 0.000 0.828 581 L CB 0.504 42.572 42.059 0.015 0.000 1.150 581 L HN 0.289 nan 8.230 nan 0.000 0.442 582 P HA 0.134 nan 4.420 nan 0.000 0.275 582 P C -0.823 176.508 177.300 0.051 0.000 1.228 582 P CA -0.457 62.677 63.100 0.057 0.000 0.786 582 P CB 0.855 32.587 31.700 0.053 0.000 0.927 583 K N 1.698 122.129 120.400 0.050 0.000 2.382 583 K HA 0.305 4.623 4.320 -0.004 0.000 0.275 583 K C -0.138 176.482 176.600 0.034 0.000 1.009 583 K CA -0.144 56.165 56.287 0.037 0.000 0.970 583 K CB 0.212 32.731 32.500 0.033 0.000 0.934 583 K HN 0.433 nan 8.250 nan 0.000 0.479 584 L N 2.174 123.414 121.223 0.028 0.000 2.385 584 L HA 0.413 4.751 4.340 -0.004 0.000 0.273 584 L C -0.311 176.574 176.870 0.024 0.000 0.990 584 L CA -1.017 53.841 54.840 0.030 0.000 0.821 584 L CB 1.977 44.057 42.059 0.035 0.000 1.279 584 L HN 0.655 nan 8.230 nan 0.000 0.412 585 A N 4.036 126.869 122.820 0.023 0.000 2.409 585 A HA 0.631 4.949 4.320 -0.004 0.000 0.267 585 A C -2.159 175.439 177.584 0.023 0.000 1.127 585 A CA -1.054 50.995 52.037 0.019 0.000 0.795 585 A CB -0.504 18.506 19.000 0.016 0.000 1.061 585 A HN 0.498 nan 8.150 nan 0.000 0.502 586 P HA 0.211 nan 4.420 nan 0.000 0.265 586 P C -0.499 176.819 177.300 0.029 0.000 1.187 586 P CA 0.280 63.394 63.100 0.024 0.000 0.766 586 P CB 0.329 32.040 31.700 0.018 0.000 0.820 587 Q N 1.663 121.488 119.800 0.041 0.000 2.438 587 Q HA 0.230 4.568 4.340 -0.004 0.000 0.272 587 Q C -1.292 174.750 176.000 0.070 0.000 0.994 587 Q CA -0.733 55.099 55.803 0.047 0.000 0.887 587 Q CB 1.337 30.103 28.738 0.047 0.000 1.432 587 Q HN 0.343 nan 8.270 nan 0.000 0.392 588 N N 2.530 121.267 118.700 0.061 0.000 2.497 588 N HA 0.126 4.864 4.740 -0.004 0.000 0.268 588 N C -0.760 174.819 175.510 0.114 0.000 1.171 588 N CA 0.195 53.295 53.050 0.083 0.000 0.948 588 N CB 0.372 38.889 38.487 0.050 0.000 1.069 588 N HN 0.424 nan 8.380 nan 0.000 0.460 589 F N 1.905 121.858 119.950 0.005 0.000 2.471 589 F HA 0.094 4.622 4.527 0.001 0.000 0.353 589 F C 0.716 176.519 175.800 0.004 0.000 1.113 589 F CA 0.310 58.313 58.000 0.006 0.000 1.262 589 F CB 0.529 39.533 39.000 0.006 0.000 1.146 589 F HN 0.459 nan 8.300 nan 0.000 0.578 590 E N 0.000 119.713 120.200 -0.811 0.000 0.000 590 E HA 0.000 4.348 4.350 -0.004 0.000 0.000 590 E CA 0.000 56.065 56.400 -0.559 0.000 0.000 590 E CB 0.000 29.536 29.700 -0.274 0.000 0.000 590 E HN 0.000 nan 8.360 nan 0.000 0.000