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 3oj3_1_O DATA FIRST_RESID 604 DATA SEQUENCE TSKCRKAGCV YFGTPENKGF CTLCFIEYRE NK 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 604 T HA 0.000 nan 4.350 nan 0.000 0.228 604 T C 0.000 174.748 174.700 0.080 0.000 1.109 604 T CA 0.000 62.077 62.100 -0.039 0.000 1.349 604 T CB 0.000 68.858 68.868 -0.016 0.000 0.612 605 S N 2.084 117.900 115.700 0.193 0.000 2.677 605 S HA 0.698 5.168 4.470 -0.000 0.000 0.283 605 S C -0.669 174.120 174.600 0.314 0.000 1.159 605 S CA -1.170 57.156 58.200 0.210 0.000 1.001 605 S CB 1.625 64.897 63.200 0.120 0.000 1.032 605 S HN 0.186 nan 8.310 nan 0.000 0.487 606 K N 1.261 121.754 120.400 0.155 0.000 2.295 606 K HA 0.213 4.533 4.320 -0.000 0.000 0.270 606 K C 0.246 176.854 176.600 0.013 0.000 1.011 606 K CA -0.671 55.624 56.287 0.013 0.000 0.953 606 K CB 0.975 33.449 32.500 -0.043 0.000 0.956 606 K HN 0.869 nan 8.250 nan 0.000 0.477 607 C N 4.146 123.434 119.300 -0.020 0.000 2.629 607 C HA 0.119 4.578 4.460 -0.000 0.000 0.410 607 C C 2.224 177.227 174.990 0.021 0.000 1.339 607 C CA -0.353 58.694 59.018 0.048 0.000 1.810 607 C CB -0.541 27.261 27.740 0.103 0.000 2.549 607 C HN 0.898 nan 8.230 nan 0.000 0.589 608 R N 2.964 123.440 120.500 -0.040 0.000 2.140 608 R HA -0.167 4.173 4.340 -0.000 0.000 0.250 608 R C 1.147 177.437 176.300 -0.017 0.000 1.150 608 R CA 1.671 57.687 56.100 -0.140 0.000 0.966 608 R CB -0.227 29.776 30.300 -0.495 0.000 0.869 608 R HN 0.801 nan 8.270 nan 0.000 0.445 609 K N -0.594 119.892 120.400 0.143 0.000 2.339 609 K HA -0.043 4.277 4.320 -0.000 0.000 0.260 609 K C 0.909 177.558 176.600 0.082 0.000 0.989 609 K CA 0.386 56.787 56.287 0.190 0.000 0.888 609 K CB 0.468 33.114 32.500 0.242 0.000 0.983 609 K HN 0.199 nan 8.250 nan 0.000 0.515 610 A N 1.956 124.821 122.820 0.074 0.000 2.404 610 A HA -0.078 4.242 4.320 -0.000 0.000 0.189 610 A C 1.353 178.946 177.584 0.014 0.000 1.145 610 A CA 1.644 53.703 52.037 0.036 0.000 0.839 610 A CB -1.489 17.532 19.000 0.036 0.000 0.848 610 A HN 0.834 nan 8.150 nan 0.000 0.545 611 G N -1.291 107.514 108.800 0.008 0.000 3.581 611 G HA2 0.350 4.310 3.960 -0.000 0.000 0.255 611 G HA3 0.350 4.310 3.960 -0.000 0.000 0.255 611 G C -0.148 174.737 174.900 -0.025 0.000 1.121 611 G CA 0.139 45.230 45.100 -0.017 0.000 1.739 611 G HN 0.563 nan 8.290 nan 0.000 0.646 612 C N 1.075 120.367 119.300 -0.013 0.000 2.394 612 C HA 0.304 4.764 4.460 -0.000 0.000 0.362 612 C C 1.818 176.728 174.990 -0.133 0.000 1.268 612 C CA -0.513 58.500 59.018 -0.009 0.000 1.828 612 C CB 0.252 28.042 27.740 0.084 0.000 2.442 612 C HN 0.393 nan 8.230 nan 0.000 0.549 613 V N 5.806 125.542 119.914 -0.297 0.000 2.871 613 V HA -0.029 4.091 4.120 -0.000 0.000 0.256 613 V C 0.490 176.132 176.094 -0.753 0.000 1.082 613 V CA 1.228 63.177 62.300 -0.585 0.000 1.105 613 V CB -1.158 30.178 31.823 -0.812 0.000 0.713 613 V HN 0.823 nan 8.190 nan 0.000 0.473 614 Y N -2.116 118.053 120.300 -0.219 0.000 2.534 614 Y HA 0.594 5.144 4.550 -0.000 0.000 0.338 614 Y C -0.198 175.477 175.900 -0.374 0.000 1.279 614 Y CA -1.557 56.371 58.100 -0.287 0.000 1.436 614 Y CB 0.320 38.745 38.460 -0.059 0.000 1.573 614 Y HN -0.096 nan 8.280 nan 0.000 0.567 615 F N 0.822 120.914 119.950 0.236 0.000 2.350 615 F HA 0.445 4.972 4.527 -0.000 0.000 0.365 615 F C 0.766 176.634 175.800 0.113 0.000 1.122 615 F CA -1.176 56.901 58.000 0.128 0.000 1.139 615 F CB 0.341 39.398 39.000 0.095 0.000 1.220 615 F HN 0.469 nan 8.300 nan 0.000 0.499 616 G N 2.127 111.077 108.800 0.250 0.000 2.398 616 G HA2 0.429 4.389 3.960 -0.000 0.000 0.246 616 G HA3 0.429 4.389 3.960 -0.000 0.000 0.246 616 G C -0.269 174.729 174.900 0.163 0.000 1.289 616 G CA -0.446 44.765 45.100 0.185 0.000 0.869 616 G HN 0.562 nan 8.290 nan 0.000 0.543 617 T N 1.766 116.402 114.554 0.136 0.000 2.823 617 T HA 0.478 4.828 4.350 -0.000 0.000 0.279 617 T C -2.006 172.741 174.700 0.079 0.000 0.998 617 T CA -1.799 60.356 62.100 0.091 0.000 0.994 617 T CB 2.665 71.575 68.868 0.070 0.000 0.960 617 T HN 0.136 nan 8.240 nan 0.000 0.448 618 P HA -0.100 nan 4.420 nan 0.000 0.216 618 P C 1.059 178.401 177.300 0.070 0.000 1.150 618 P CA 1.001 64.124 63.100 0.038 0.000 0.843 618 P CB 0.038 31.752 31.700 0.022 0.000 0.787 619 E N -1.015 119.226 120.200 0.068 0.000 2.396 619 E HA -0.117 4.233 4.350 -0.000 0.000 0.200 619 E C 0.655 177.353 176.600 0.164 0.000 1.023 619 E CA 0.786 57.234 56.400 0.081 0.000 0.857 619 E CB -0.818 28.898 29.700 0.028 0.000 0.775 619 E HN 0.309 nan 8.360 nan 0.000 0.525 620 N N 0.396 119.227 118.700 0.218 0.000 2.338 620 N HA 0.107 4.846 4.740 -0.000 0.000 0.251 620 N C -0.840 174.914 175.510 0.408 0.000 1.199 620 N CA -0.023 53.352 53.050 0.542 0.000 0.879 620 N CB 0.615 39.368 38.487 0.444 0.000 1.159 620 N HN 0.028 nan 8.380 nan 0.000 0.514 621 K N -0.124 120.371 120.400 0.158 0.000 3.125 621 K HA -0.212 4.108 4.320 -0.000 0.000 0.268 621 K C 0.785 177.253 176.600 -0.221 0.000 1.078 621 K CA 0.465 56.714 56.287 -0.064 0.000 0.775 621 K CB -1.797 30.590 32.500 -0.190 0.000 1.253 621 K HN 0.414 nan 8.250 nan 0.000 0.486 622 G N -0.637 108.114 108.800 -0.081 0.000 2.189 622 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.267 622 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.267 622 G C 0.072 174.929 174.900 -0.071 0.000 0.975 622 G CA 0.506 45.542 45.100 -0.106 0.000 0.644 622 G HN 0.288 nan 8.290 nan 0.000 0.537 623 F N 1.417 121.383 119.950 0.028 0.000 2.399 623 F HA 0.528 5.055 4.527 -0.000 0.000 0.342 623 F C 1.804 177.676 175.800 0.120 0.000 1.106 623 F CA -1.136 56.897 58.000 0.055 0.000 1.196 623 F CB 0.478 39.506 39.000 0.046 0.000 1.163 623 F HN 0.494 nan 8.300 nan 0.000 0.547 624 C N 2.002 121.519 119.300 0.361 0.000 2.700 624 C HA 0.156 4.615 4.460 -0.000 0.000 0.397 624 C C 2.013 177.123 174.990 0.199 0.000 1.301 624 C CA -0.143 59.018 59.018 0.239 0.000 2.219 624 C CB 0.427 28.297 27.740 0.218 0.000 2.699 624 C HN 1.003 nan 8.230 nan 0.000 0.669 625 T N 0.875 115.492 114.554 0.105 0.000 2.620 625 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 625 T C 1.507 176.248 174.700 0.070 0.000 1.044 625 T CA 2.695 64.818 62.100 0.040 0.000 1.161 625 T CB -0.404 68.448 68.868 -0.027 0.000 0.862 625 T HN 0.714 nan 8.240 nan 0.000 0.438 626 L N -0.282 120.963 121.223 0.038 0.000 2.307 626 L HA 0.079 4.419 4.340 -0.000 0.000 0.211 626 L C 2.801 179.679 176.870 0.013 0.000 1.099 626 L CA 0.381 55.236 54.840 0.025 0.000 0.816 626 L CB -0.144 41.903 42.059 -0.021 0.000 0.952 626 L HN 0.390 nan 8.230 nan 0.000 0.455 627 C N -0.775 118.519 119.300 -0.010 0.000 2.435 627 C HA -0.173 4.286 4.460 -0.000 0.000 0.279 627 C C 2.606 177.344 174.990 -0.419 0.000 1.321 627 C CA 0.250 59.144 59.018 -0.207 0.000 1.752 627 C CB -0.871 26.770 27.740 -0.165 0.000 1.959 627 C HN 0.553 nan 8.230 nan 0.000 0.500 628 F N 1.905 121.681 119.950 -0.289 0.000 2.025 628 F HA -0.216 4.311 4.527 -0.000 0.000 0.297 628 F C 2.256 178.008 175.800 -0.079 0.000 1.132 628 F CA 1.940 59.846 58.000 -0.155 0.000 1.191 628 F CB -0.402 38.627 39.000 0.048 0.000 0.963 628 F HN 0.112 nan 8.300 nan 0.000 0.481 629 I N 0.601 121.436 120.570 0.442 0.000 2.185 629 I HA -0.365 3.805 4.170 -0.000 0.000 0.246 629 I C 2.563 178.705 176.117 0.042 0.000 1.088 629 I CA 2.121 63.588 61.300 0.279 0.000 1.347 629 I CB -0.799 37.296 38.000 0.158 0.000 1.041 629 I HN 0.455 nan 8.210 nan 0.000 0.415 630 E N 0.608 120.782 120.200 -0.042 0.000 2.106 630 E HA -0.284 4.066 4.350 -0.000 0.000 0.192 630 E C 2.267 178.784 176.600 -0.138 0.000 0.984 630 E CA 1.272 57.617 56.400 -0.092 0.000 0.806 630 E CB -0.283 29.350 29.700 -0.112 0.000 0.750 630 E HN 0.518 nan 8.360 nan 0.000 0.458 631 Y N 1.885 121.945 120.300 -0.400 0.000 2.060 631 Y HA -0.204 4.346 4.550 0.000 0.000 0.276 631 Y C 2.603 178.341 175.900 -0.271 0.000 1.127 631 Y CA 2.490 60.356 58.100 -0.391 0.000 1.104 631 Y CB -0.543 37.557 38.460 -0.601 0.000 0.983 631 Y HN -0.091 nan 8.280 nan 0.000 0.483 632 R N 0.215 120.556 120.500 -0.265 0.000 2.226 632 R HA -0.196 4.144 4.340 -0.000 0.000 0.246 632 R C 1.348 177.556 176.300 -0.153 0.000 1.161 632 R CA 1.849 57.812 56.100 -0.229 0.000 0.997 632 R CB -0.122 30.115 30.300 -0.105 0.000 0.870 632 R HN 0.415 nan 8.270 nan 0.000 0.465 633 E N -0.627 119.495 120.200 -0.130 0.000 2.400 633 E HA 0.019 4.369 4.350 -0.000 0.000 0.195 633 E C 0.963 177.495 176.600 -0.113 0.000 1.012 633 E CA 0.292 56.640 56.400 -0.086 0.000 0.875 633 E CB 0.116 29.789 29.700 -0.046 0.000 0.859 633 E HN 0.411 nan 8.360 nan 0.000 0.498 634 N N 0.110 118.707 118.700 -0.172 0.000 2.432 634 N HA 0.000 4.740 4.740 -0.000 0.000 0.174 634 N C 0.774 176.162 175.510 -0.203 0.000 1.037 634 N CA 0.266 53.219 53.050 -0.161 0.000 0.892 634 N CB 0.770 39.170 38.487 -0.145 0.000 1.049 634 N HN -0.013 nan 8.380 nan 0.000 0.442 635 K N 0.000 120.204 120.400 -0.327 0.000 0.000 635 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 635 K CA 0.000 56.086 56.287 -0.335 0.000 0.000 635 K CB 0.000 32.130 32.500 -0.616 0.000 0.000 635 K HN 0.000 nan 8.250 nan 0.000 0.000