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_H 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 0.000 176.004 176.094 -0.151 0.000 1.182 553 V CA 0.000 62.232 62.300 -0.113 0.000 1.235 553 V CB 0.000 31.735 31.823 -0.148 0.000 1.184 554 T N -1.717 112.743 114.554 -0.157 0.000 3.058 554 T HA 0.513 4.864 4.350 0.001 0.000 0.278 554 T C 0.462 175.050 174.700 -0.187 0.000 0.974 554 T CA 0.388 62.398 62.100 -0.150 0.000 0.893 554 T CB 0.378 69.200 68.868 -0.076 0.000 1.138 554 T HN 1.000 nan 8.240 nan 0.000 0.529 555 S N -0.143 115.411 115.700 -0.243 0.000 2.550 555 S HA 0.569 5.040 4.470 0.001 0.000 0.270 555 S C -0.988 173.414 174.600 -0.330 0.000 1.145 555 S CA -0.744 57.332 58.200 -0.207 0.000 0.852 555 S CB 1.086 64.334 63.200 0.080 0.000 1.119 555 S HN 0.160 nan 8.310 nan 0.000 0.465 556 F N 0.876 120.783 119.950 -0.071 0.000 2.797 556 F HA 0.410 4.936 4.527 -0.001 0.000 0.302 556 F C 0.137 175.681 175.800 -0.427 0.000 1.130 556 F CA -0.034 57.794 58.000 -0.287 0.000 1.387 556 F CB -0.104 38.650 39.000 -0.411 0.000 1.107 556 F HN 0.313 nan 8.300 nan 0.000 0.577 557 F N 0.108 120.120 119.950 0.103 0.000 2.507 557 F HA 0.573 5.102 4.527 0.003 0.000 0.327 557 F C -1.403 174.415 175.800 0.030 0.000 1.068 557 F CA -2.676 55.365 58.000 0.068 0.000 0.965 557 F CB -0.274 38.760 39.000 0.056 0.000 1.192 557 F HN -0.272 nan 8.300 nan 0.000 0.476 569 T N 3.572 118.177 114.554 0.085 0.000 3.767 569 T HA 0.289 4.640 4.350 0.001 0.000 0.360 569 T C -2.674 172.100 174.700 0.122 0.000 1.181 569 T CA -0.536 61.616 62.100 0.087 0.000 1.110 569 T CB 2.433 71.356 68.868 0.091 0.000 1.201 569 T HN -0.112 nan 8.240 nan 0.000 0.474 570 P HA 0.414 nan 4.420 nan 0.000 0.266 570 P C -0.824 176.495 177.300 0.032 0.000 1.195 570 P CA -0.286 62.790 63.100 -0.040 0.000 0.768 570 P CB 0.209 31.865 31.700 -0.074 0.000 0.838 571 F N 0.586 120.538 119.950 0.003 0.000 2.618 571 F HA 0.612 5.139 4.527 0.000 0.000 0.332 571 F C -0.714 175.086 175.800 0.001 0.000 1.061 571 F CA -2.036 55.966 58.000 0.002 0.000 0.974 571 F CB 0.403 39.404 39.000 0.002 0.000 1.310 571 F HN 0.097 nan 8.300 nan 0.000 0.491 572 L N 4.092 125.464 121.223 0.248 0.000 2.319 572 L HA 0.590 4.930 4.340 0.001 0.000 0.280 572 L C -2.392 174.627 176.870 0.249 0.000 1.099 572 L CA -1.598 53.326 54.840 0.140 0.000 0.828 572 L CB 0.108 42.227 42.059 0.101 0.000 1.150 572 L HN 0.610 nan 8.230 nan 0.000 0.442 573 P HA 0.319 nan 4.420 nan 0.000 0.287 573 P C -1.259 176.093 177.300 0.087 0.000 1.290 573 P CA -0.633 62.568 63.100 0.169 0.000 0.889 573 P CB 1.495 33.248 31.700 0.087 0.000 1.190 574 V N 1.267 121.227 119.914 0.076 0.000 2.521 574 V HA 0.112 4.232 4.120 0.001 0.000 0.286 574 V C 0.445 176.541 176.094 0.004 0.000 1.034 574 V CA 0.032 62.346 62.300 0.025 0.000 1.045 574 V CB 0.774 32.605 31.823 0.013 0.000 0.974 574 V HN 0.223 nan 8.190 nan 0.000 0.480 575 V N 4.209 124.109 119.914 -0.024 0.000 2.513 575 V HA 0.909 5.029 4.120 0.001 0.000 0.299 575 V C 0.180 176.207 176.094 -0.112 0.000 1.035 575 V CA -0.465 61.809 62.300 -0.042 0.000 0.889 575 V CB 1.612 33.419 31.823 -0.027 0.000 0.988 575 V HN 1.013 nan 8.190 nan 0.000 0.440 576 A N 2.702 125.428 122.820 -0.156 0.000 2.455 576 A HA 0.830 5.150 4.320 0.001 0.000 0.300 576 A C -0.497 176.900 177.584 -0.311 0.000 1.040 576 A CA -0.545 51.245 52.037 -0.411 0.000 0.697 576 A CB 0.673 19.312 19.000 -0.601 0.000 1.265 576 A HN 1.129 nan 8.150 nan 0.000 0.407 577 F N 0.602 120.556 119.950 0.006 0.000 3.069 577 F HA -0.225 4.302 4.527 0.001 0.000 0.285 577 F C 1.628 177.431 175.800 0.004 0.000 0.827 577 F CA 1.621 59.624 58.000 0.005 0.000 1.108 577 F CB -1.545 37.458 39.000 0.006 0.000 1.252 577 F HN 2.162 nan 8.300 nan 0.000 0.483 578 G N -1.018 107.837 108.800 0.091 0.000 2.175 578 G HA2 -0.287 3.673 3.960 0.001 0.000 0.244 578 G HA3 -0.287 3.673 3.960 0.001 0.000 0.244 578 G C 0.332 175.263 174.900 0.051 0.000 0.982 578 G CA 0.067 45.203 45.100 0.061 0.000 0.641 578 G HN 0.604 nan 8.290 nan 0.000 0.527 579 R N -0.163 120.374 120.500 0.062 0.000 2.837 579 R HA 0.493 4.833 4.340 0.001 0.000 0.271 579 R C -2.993 173.327 176.300 0.033 0.000 0.993 579 R CA -2.017 54.112 56.100 0.050 0.000 0.931 579 R CB 1.880 32.223 30.300 0.073 0.000 1.206 579 R HN -0.012 nan 8.270 nan 0.000 0.474 580 P HA 0.077 nan 4.420 nan 0.000 0.268 580 P C -0.423 176.901 177.300 0.040 0.000 1.205 580 P CA -0.046 63.069 63.100 0.025 0.000 0.771 580 P CB 0.530 32.241 31.700 0.018 0.000 0.858 581 L N 5.563 126.808 121.223 0.036 0.000 2.360 581 L HA 0.243 4.584 4.340 0.001 0.000 0.276 581 L C -1.448 175.456 176.870 0.057 0.000 1.121 581 L CA -1.624 53.241 54.840 0.042 0.000 0.845 581 L CB 0.411 42.482 42.059 0.020 0.000 1.143 581 L HN 0.288 nan 8.230 nan 0.000 0.452 582 P HA 0.136 nan 4.420 nan 0.000 0.275 582 P C -0.817 176.514 177.300 0.052 0.000 1.228 582 P CA -0.466 62.669 63.100 0.059 0.000 0.786 582 P CB 0.859 32.592 31.700 0.054 0.000 0.927 583 K N 1.651 122.082 120.400 0.052 0.000 2.382 583 K HA 0.314 4.634 4.320 0.001 0.000 0.275 583 K C -0.148 176.473 176.600 0.035 0.000 1.009 583 K CA -0.159 56.151 56.287 0.038 0.000 0.970 583 K CB 0.218 32.739 32.500 0.034 0.000 0.934 583 K HN 0.434 nan 8.250 nan 0.000 0.479 584 L N 2.141 123.381 121.223 0.029 0.000 2.385 584 L HA 0.414 4.755 4.340 0.001 0.000 0.273 584 L C -0.343 176.541 176.870 0.024 0.000 0.990 584 L CA -1.018 53.840 54.840 0.030 0.000 0.821 584 L CB 1.987 44.067 42.059 0.036 0.000 1.279 584 L HN 0.655 nan 8.230 nan 0.000 0.412 585 A N 4.041 126.876 122.820 0.024 0.000 2.362 585 A HA 0.639 4.959 4.320 0.001 0.000 0.276 585 A C -2.161 175.437 177.584 0.023 0.000 1.153 585 A CA -1.070 50.978 52.037 0.019 0.000 0.813 585 A CB -0.487 18.523 19.000 0.016 0.000 1.081 585 A HN 0.496 nan 8.150 nan 0.000 0.507 586 P HA 0.205 nan 4.420 nan 0.000 0.265 586 P C -0.496 176.822 177.300 0.030 0.000 1.187 586 P CA 0.295 63.410 63.100 0.025 0.000 0.766 586 P CB 0.322 32.033 31.700 0.018 0.000 0.820 587 Q N 1.645 121.470 119.800 0.042 0.000 2.438 587 Q HA 0.230 4.571 4.340 0.001 0.000 0.272 587 Q C -1.287 174.755 176.000 0.071 0.000 0.994 587 Q CA -0.728 55.103 55.803 0.047 0.000 0.887 587 Q CB 1.338 30.105 28.738 0.048 0.000 1.432 587 Q HN 0.345 nan 8.270 nan 0.000 0.392 588 N N 2.498 121.235 118.700 0.061 0.000 2.497 588 N HA 0.129 4.870 4.740 0.001 0.000 0.268 588 N C -0.768 174.812 175.510 0.117 0.000 1.171 588 N CA 0.195 53.295 53.050 0.084 0.000 0.948 588 N CB 0.385 38.903 38.487 0.051 0.000 1.069 588 N HN 0.423 nan 8.380 nan 0.000 0.460 589 F N 1.859 121.812 119.950 0.005 0.000 2.471 589 F HA 0.105 4.633 4.527 0.001 0.000 0.353 589 F C 0.706 176.509 175.800 0.004 0.000 1.113 589 F CA 0.298 58.301 58.000 0.006 0.000 1.262 589 F CB 0.544 39.548 39.000 0.007 0.000 1.146 589 F HN 0.459 nan 8.300 nan 0.000 0.578 590 E N 0.000 119.716 120.200 -0.807 0.000 0.000 590 E HA 0.000 4.351 4.350 0.001 0.000 0.000 590 E CA 0.000 56.067 56.400 -0.555 0.000 0.000 590 E CB 0.000 29.536 29.700 -0.273 0.000 0.000 590 E HN 0.000 nan 8.360 nan 0.000 0.000