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 1t6o_1_B DATA FIRST_RESID 486 DATA SEQUENCE QDSRRSADAL LRLQAMAGI 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 486 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 486 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 486 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 486 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 487 D N 1.297 121.697 120.400 -0.000 0.000 2.117 487 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 487 D C 1.970 178.270 176.300 -0.000 0.000 0.982 487 D CA 2.058 56.058 54.000 -0.000 0.000 0.828 487 D CB 0.031 40.831 40.800 -0.000 0.000 0.967 487 D HN 0.283 8.653 8.370 -0.000 0.000 0.464 488 S N 1.521 117.221 115.700 -0.000 0.000 2.383 488 S HA -0.185 4.285 4.470 -0.000 0.000 0.227 488 S C 2.025 176.625 174.600 -0.000 0.000 1.026 488 S CA 0.815 59.015 58.200 -0.000 0.000 0.981 488 S CB -0.392 62.808 63.200 -0.000 0.000 0.818 488 S HN 0.339 8.649 8.310 -0.000 0.000 0.472 489 R N 1.584 122.084 120.500 -0.000 0.000 2.092 489 R HA 0.074 4.414 4.340 -0.000 0.000 0.231 489 R C 2.570 178.870 176.300 -0.000 0.000 1.119 489 R CA 1.124 57.224 56.100 -0.000 0.000 0.970 489 R CB -0.567 29.733 30.300 -0.000 0.000 0.864 489 R HN 0.401 8.671 8.270 -0.000 0.000 0.440 490 R N 0.727 121.227 120.500 -0.000 0.000 2.096 490 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 490 R C 2.280 178.580 176.300 -0.000 0.000 1.127 490 R CA 1.793 57.893 56.100 -0.000 0.000 0.968 490 R CB -0.254 30.046 30.300 -0.000 0.000 0.861 490 R HN 0.338 8.608 8.270 -0.000 0.000 0.440 491 S N -0.243 115.457 115.700 -0.000 0.000 2.383 491 S HA -0.075 4.395 4.470 -0.000 0.000 0.227 491 S C 1.928 176.528 174.600 -0.000 0.000 1.026 491 S CA 1.103 59.303 58.200 -0.000 0.000 0.981 491 S CB -0.123 63.077 63.200 -0.000 0.000 0.818 491 S HN 0.526 8.836 8.310 -0.000 0.000 0.472 492 A N 1.273 124.093 122.820 -0.000 0.000 1.902 492 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 492 A C 2.022 179.606 177.584 -0.000 0.000 1.181 492 A CA 1.826 53.863 52.037 -0.000 0.000 0.623 492 A CB -0.915 18.085 19.000 -0.000 0.000 0.818 492 A HN 0.683 8.833 8.150 -0.000 0.000 0.443 493 D N 0.132 120.532 120.400 -0.000 0.000 2.144 493 D HA -0.063 4.577 4.640 -0.000 0.000 0.200 493 D C 2.071 178.371 176.300 -0.000 0.000 0.978 493 D CA 1.296 55.296 54.000 -0.000 0.000 0.833 493 D CB -0.097 40.703 40.800 -0.000 0.000 0.961 493 D HN 0.325 8.695 8.370 -0.000 0.000 0.470 494 A N 0.829 123.649 122.820 -0.000 0.000 1.902 494 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 494 A C 2.574 180.158 177.584 -0.000 0.000 1.181 494 A CA 0.816 52.853 52.037 -0.000 0.000 0.623 494 A CB -0.739 18.262 19.000 -0.000 0.000 0.818 494 A HN 0.330 8.480 8.150 -0.000 0.000 0.443 495 L N -0.625 120.598 121.223 -0.000 0.000 2.093 495 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 495 L C 2.480 179.350 176.870 -0.000 0.000 1.085 495 L CA 0.833 55.673 54.840 -0.000 0.000 0.755 495 L CB -0.461 41.598 42.059 -0.000 0.000 0.904 495 L HN 0.379 8.609 8.230 -0.000 0.000 0.435 496 L N -0.785 120.438 121.223 -0.000 0.000 2.093 496 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 496 L C 2.819 179.689 176.870 -0.000 0.000 1.085 496 L CA 1.133 55.973 54.840 -0.000 0.000 0.755 496 L CB -0.503 41.556 42.059 -0.000 0.000 0.904 496 L HN 0.227 8.457 8.230 -0.000 0.000 0.435 497 R N -0.274 120.226 120.500 -0.000 0.000 2.092 497 R HA -0.144 4.196 4.340 -0.000 0.000 0.231 497 R C 2.196 178.496 176.300 -0.000 0.000 1.119 497 R CA 1.027 57.127 56.100 -0.000 0.000 0.970 497 R CB -0.475 29.825 30.300 -0.000 0.000 0.864 497 R HN 0.210 8.480 8.270 -0.000 0.000 0.440 498 L N 1.513 122.736 121.223 -0.000 0.000 2.056 498 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 498 L C 2.448 179.318 176.870 -0.000 0.000 1.078 498 L CA 1.745 56.585 54.840 -0.000 0.000 0.749 498 L CB -0.593 41.466 42.059 -0.000 0.000 0.901 498 L HN 0.129 8.359 8.230 -0.000 0.000 0.433 499 Q N -0.719 119.081 119.800 -0.000 0.000 2.135 499 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 499 Q C 2.083 178.083 176.000 -0.000 0.000 0.981 499 Q CA 1.825 57.628 55.803 -0.000 0.000 0.856 499 Q CB -0.197 28.541 28.738 -0.000 0.000 0.902 499 Q HN 0.653 8.923 8.270 -0.000 0.000 0.425 500 A N 0.283 123.103 122.820 -0.000 0.000 1.969 500 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 500 A C 1.968 179.552 177.584 -0.000 0.000 1.169 500 A CA 1.288 53.325 52.037 -0.000 0.000 0.635 500 A CB -0.393 18.607 19.000 -0.000 0.000 0.810 500 A HN 0.458 8.608 8.150 -0.000 0.000 0.445 501 M N -0.936 118.664 119.600 -0.000 0.000 2.254 501 M HA -0.036 4.444 4.480 -0.000 0.000 0.265 501 M C 2.250 178.550 176.300 -0.000 0.000 1.066 501 M CA 1.159 56.459 55.300 -0.000 0.000 1.123 501 M CB -0.146 32.455 32.600 -0.000 0.000 1.388 501 M HN 0.454 8.744 8.290 -0.000 0.000 0.425 502 A N -0.127 122.693 122.820 -0.000 0.000 2.169 502 A HA 0.319 4.639 4.320 -0.000 0.000 0.212 502 A C 1.527 179.111 177.584 -0.000 0.000 1.153 502 A CA 0.788 52.825 52.037 -0.000 0.000 0.756 502 A CB -0.758 18.242 19.000 -0.000 0.000 0.813 502 A HN 0.605 8.755 8.150 -0.000 0.000 0.471 503 G N -0.416 108.384 108.800 -0.000 0.000 2.272 503 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.280 503 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.280 503 G C 0.055 174.955 174.900 -0.000 0.000 1.067 503 G CA 0.600 45.700 45.100 -0.000 0.000 0.902 503 G HN 0.478 8.768 8.290 -0.000 0.000 0.500 504 I N 0.000 120.570 120.570 -0.000 0.000 2.984 504 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 504 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 504 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 504 I HN 0.000 8.210 8.210 -0.000 0.000 0.494