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 1niw_1_H DATA FIRST_RESID 492 DATA SEQUENCE RKKTFKEVAN AVKISASLM 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 492 R HA 0.000 nan 4.340 nan 0.000 0.208 492 R C 0.000 176.306 176.300 0.010 0.000 0.893 492 R CA 0.000 56.105 56.100 0.009 0.000 0.921 492 R CB 0.000 30.306 30.300 0.010 0.000 0.687 493 K N 1.777 122.184 120.400 0.012 0.000 2.164 493 K HA 0.339 4.659 4.320 0.000 0.000 0.258 493 K C -0.615 175.997 176.600 0.020 0.000 0.951 493 K CA -0.676 55.619 56.287 0.013 0.000 0.844 493 K CB 1.007 33.513 32.500 0.011 0.000 1.099 493 K HN 0.136 nan 8.250 nan 0.000 0.435 494 K N 2.191 122.605 120.400 0.022 0.000 2.401 494 K HA 0.049 4.369 4.320 0.000 0.000 0.278 494 K C 0.063 176.693 176.600 0.050 0.000 1.018 494 K CA 0.033 56.341 56.287 0.035 0.000 0.981 494 K CB 0.775 33.296 32.500 0.035 0.000 0.933 494 K HN 0.766 nan 8.250 nan 0.000 0.477 495 T N -0.901 113.692 114.554 0.066 0.000 2.928 495 T HA 0.222 4.572 4.350 0.000 0.000 0.284 495 T C 1.107 175.912 174.700 0.174 0.000 1.008 495 T CA -0.819 61.339 62.100 0.096 0.000 1.057 495 T CB 0.616 69.527 68.868 0.071 0.000 1.018 495 T HN 0.356 nan 8.240 nan 0.000 0.493 496 F N 1.639 121.589 119.950 -0.000 0.000 2.126 496 F HA 0.013 4.540 4.527 -0.000 0.000 0.299 496 F C 2.194 177.994 175.800 -0.000 0.000 1.096 496 F CA 1.272 59.272 58.000 -0.000 0.000 1.255 496 F CB -0.656 38.344 39.000 -0.000 0.000 0.997 496 F HN 0.794 nan 8.300 nan 0.000 0.479 497 K N 0.383 120.804 120.400 0.036 0.000 2.063 497 K HA -0.251 4.069 4.320 0.000 0.000 0.208 497 K C 2.223 178.802 176.600 -0.034 0.000 1.048 497 K CA 1.823 58.053 56.287 -0.095 0.000 0.928 497 K CB -0.389 32.078 32.500 -0.056 0.000 0.713 497 K HN 0.410 nan 8.250 nan 0.000 0.442 498 E N 0.155 120.371 120.200 0.026 0.000 2.038 498 E HA -0.190 4.160 4.350 0.000 0.000 0.195 498 E C 1.922 178.546 176.600 0.040 0.000 1.000 498 E CA 1.935 58.352 56.400 0.028 0.000 0.803 498 E CB 0.003 29.727 29.700 0.039 0.000 0.750 498 E HN 0.314 nan 8.360 nan 0.000 0.448 499 V N -1.151 118.815 119.914 0.087 0.000 2.427 499 V HA -0.062 4.058 4.120 0.000 0.000 0.248 499 V C 2.331 178.476 176.094 0.085 0.000 1.051 499 V CA 1.535 63.895 62.300 0.099 0.000 1.048 499 V CB -0.967 30.944 31.823 0.146 0.000 0.666 499 V HN 0.326 nan 8.190 nan 0.000 0.456 500 A N 1.046 123.900 122.820 0.057 0.000 1.877 500 A HA -0.201 4.119 4.320 0.000 0.000 0.216 500 A C 2.184 179.743 177.584 -0.042 0.000 1.186 500 A CA 2.093 54.107 52.037 -0.038 0.000 0.620 500 A CB -0.926 17.889 19.000 -0.308 0.000 0.822 500 A HN 0.608 nan 8.150 nan 0.000 0.443 501 N N 0.177 118.848 118.700 -0.048 0.000 2.244 501 N HA -0.100 4.640 4.740 0.000 0.000 0.183 501 N C 1.931 177.435 175.510 -0.011 0.000 1.016 501 N CA 1.303 54.332 53.050 -0.035 0.000 0.866 501 N CB -0.349 38.117 38.487 -0.034 0.000 0.980 501 N HN 0.476 nan 8.380 nan 0.000 0.430 502 A N 0.801 123.623 122.820 0.003 0.000 1.902 502 A HA -0.080 4.240 4.320 0.000 0.000 0.217 502 A C 2.521 180.112 177.584 0.012 0.000 1.181 502 A CA 1.174 53.217 52.037 0.011 0.000 0.623 502 A CB -0.706 18.306 19.000 0.021 0.000 0.818 502 A HN 0.100 nan 8.150 nan 0.000 0.443 503 V N 0.360 120.285 119.914 0.018 0.000 2.358 503 V HA -0.258 3.862 4.120 0.000 0.000 0.246 503 V C 2.543 178.642 176.094 0.008 0.000 1.047 503 V CA 2.320 64.632 62.300 0.020 0.000 1.035 503 V CB -0.630 31.214 31.823 0.035 0.000 0.658 503 V HN 0.714 nan 8.190 nan 0.000 0.452 504 K N 0.181 120.580 120.400 -0.003 0.000 2.032 504 K HA -0.198 4.122 4.320 0.000 0.000 0.209 504 K C 2.110 178.707 176.600 -0.005 0.000 1.048 504 K CA 1.958 58.239 56.287 -0.009 0.000 0.927 504 K CB -0.270 32.217 32.500 -0.021 0.000 0.712 504 K HN 0.419 nan 8.250 nan 0.000 0.441 505 I N 0.911 121.479 120.570 -0.004 0.000 2.113 505 I HA -0.288 3.882 4.170 0.000 0.000 0.238 505 I C 2.343 178.460 176.117 0.001 0.000 1.070 505 I CA 1.410 62.708 61.300 -0.002 0.000 1.332 505 I CB -0.366 37.633 38.000 -0.001 0.000 1.044 505 I HN 0.173 nan 8.210 nan 0.000 0.402 506 S N 0.798 116.500 115.700 0.004 0.000 2.387 506 S HA -0.207 4.263 4.470 0.000 0.000 0.230 506 S C 2.081 176.684 174.600 0.005 0.000 1.035 506 S CA 1.446 59.649 58.200 0.005 0.000 1.014 506 S CB -0.402 62.804 63.200 0.009 0.000 0.836 506 S HN 0.576 nan 8.310 nan 0.000 0.466 507 A N 0.800 123.623 122.820 0.004 0.000 2.119 507 A HA 0.108 4.428 4.320 0.000 0.000 0.216 507 A C 2.126 179.711 177.584 0.001 0.000 1.152 507 A CA 0.896 52.935 52.037 0.004 0.000 0.708 507 A CB -0.450 18.552 19.000 0.004 0.000 0.805 507 A HN 0.395 nan 8.150 nan 0.000 0.460 508 S N -0.076 115.624 115.700 -0.000 0.000 2.474 508 S HA -0.043 4.427 4.470 0.000 0.000 0.235 508 S C 0.905 175.505 174.600 -0.000 0.000 0.997 508 S CA 0.698 58.897 58.200 -0.001 0.000 0.949 508 S CB -0.313 62.885 63.200 -0.003 0.000 0.766 508 S HN 0.451 nan 8.310 nan 0.000 0.517 509 L N 1.008 122.231 121.223 0.001 0.000 2.747 509 L HA 0.263 4.603 4.340 0.000 0.000 0.248 509 L C 0.366 177.237 176.870 0.001 0.000 1.191 509 L CA 0.611 55.452 54.840 0.001 0.000 1.003 509 L CB -1.081 40.979 42.059 0.002 0.000 1.235 509 L HN 0.253 nan 8.230 nan 0.000 0.426 510 M N 0.000 119.601 119.600 0.001 0.000 2.572 510 M HA 0.000 4.480 4.480 0.000 0.000 0.227 510 M CA 0.000 55.301 55.300 0.001 0.000 0.988 510 M CB 0.000 32.601 32.600 0.002 0.000 1.302 510 M HN 0.000 nan 8.290 nan 0.000 0.411