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 2f9v_1_B DATA FIRST_RESID 20 DATA SEQUENCE KGSVVIVGRI VLSGKPAIIP KK 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 20 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 20 K C 0.000 176.600 176.600 -0.000 0.000 0.988 20 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 20 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 21 G N 0.519 109.319 108.800 -0.000 0.000 2.634 21 G HA2 0.312 4.272 3.960 -0.000 0.000 0.255 21 G HA3 0.312 4.272 3.960 -0.000 0.000 0.255 21 G C -0.394 174.506 174.900 -0.000 0.000 1.205 21 G CA -0.281 44.819 45.100 -0.000 0.000 0.884 21 G HN 0.284 8.574 8.290 -0.000 0.000 0.549 22 S N -1.437 114.263 115.700 -0.000 0.000 2.601 22 S HA 0.287 4.757 4.470 -0.000 0.000 0.271 22 S C 0.396 174.996 174.600 -0.000 0.000 1.305 22 S CA -0.542 57.658 58.200 -0.000 0.000 1.022 22 S CB 1.550 64.750 63.200 -0.000 0.000 0.940 22 S HN 0.419 8.729 8.310 -0.000 0.000 0.525 23 V N 3.358 123.272 119.914 -0.000 0.000 2.555 23 V HA 0.214 4.334 4.120 -0.000 0.000 0.286 23 V C -0.065 176.029 176.094 -0.000 0.000 1.044 23 V CA -0.109 62.191 62.300 -0.000 0.000 1.026 23 V CB 0.991 32.814 31.823 -0.000 0.000 0.981 23 V HN 0.617 8.807 8.190 -0.000 0.000 0.480 24 V N 6.426 126.340 119.914 -0.000 0.000 2.555 24 V HA 0.444 4.564 4.120 -0.000 0.000 0.302 24 V C 0.058 176.152 176.094 -0.000 0.000 1.038 24 V CA -0.687 61.613 62.300 -0.000 0.000 0.887 24 V CB 1.988 33.811 31.823 -0.000 0.000 0.991 24 V HN 0.642 8.832 8.190 -0.000 0.000 0.434 25 I N 4.146 124.716 120.570 -0.000 0.000 2.494 25 I HA 0.071 4.241 4.170 -0.000 0.000 0.289 25 I C 0.906 177.023 176.117 -0.000 0.000 1.106 25 I CA 0.332 61.632 61.300 -0.000 0.000 1.369 25 I CB 1.200 39.200 38.000 -0.000 0.000 1.410 25 I HN 0.402 8.612 8.210 -0.000 0.000 0.523 26 V N 6.021 125.935 119.914 -0.000 0.000 3.590 26 V HA 0.319 4.439 4.120 -0.000 0.000 0.265 26 V C 0.942 177.036 176.094 -0.000 0.000 1.239 26 V CA 0.975 63.275 62.300 -0.000 0.000 1.117 26 V CB 0.101 31.924 31.823 -0.000 0.000 0.818 26 V HN 1.007 9.197 8.190 -0.000 0.000 0.451 27 G N 0.307 109.107 108.800 -0.000 0.000 2.428 27 G HA2 0.554 4.514 3.960 -0.000 0.000 0.305 27 G HA3 0.554 4.514 3.960 -0.000 0.000 0.305 27 G C -1.350 173.550 174.900 -0.000 0.000 1.260 27 G CA -0.450 44.650 45.100 -0.000 0.000 0.853 27 G HN 0.281 8.571 8.290 -0.000 0.000 0.480 28 R N -1.507 118.993 120.500 -0.000 0.000 2.733 28 R HA 0.746 5.086 4.340 -0.000 0.000 0.272 28 R C -1.956 174.344 176.300 -0.000 0.000 1.029 28 R CA -0.977 55.123 56.100 -0.000 0.000 0.888 28 R CB 1.127 31.427 30.300 -0.000 0.000 1.251 28 R HN 0.534 8.804 8.270 -0.000 0.000 0.464 29 I N 1.464 122.034 120.570 -0.000 0.000 2.499 29 I HA 0.352 4.522 4.170 -0.000 0.000 0.288 29 I C -0.959 175.158 176.117 -0.000 0.000 1.048 29 I CA -1.194 60.106 61.300 -0.000 0.000 1.062 29 I CB 2.546 40.546 38.000 -0.000 0.000 1.238 29 I HN 0.306 8.516 8.210 -0.000 0.000 0.426 30 V N 7.046 126.960 119.914 -0.000 0.000 2.384 30 V HA 0.325 4.445 4.120 -0.000 0.000 0.287 30 V C 0.695 176.789 176.094 -0.000 0.000 1.020 30 V CA -0.368 61.932 62.300 -0.000 0.000 0.850 30 V CB 1.704 33.527 31.823 -0.000 0.000 0.987 30 V HN 0.673 8.863 8.190 -0.000 0.000 0.436 31 L N 2.177 123.400 121.223 -0.000 0.000 2.354 31 L HA 0.022 4.362 4.340 -0.000 0.000 0.212 31 L C 2.262 179.132 176.870 -0.000 0.000 1.091 31 L CA 0.545 55.385 54.840 -0.000 0.000 0.828 31 L CB -0.049 42.010 42.059 -0.000 0.000 0.973 31 L HN 0.720 8.950 8.230 -0.000 0.000 0.461 32 S N 0.494 116.194 115.700 -0.000 0.000 2.440 32 S HA -0.053 4.417 4.470 -0.000 0.000 0.238 32 S C 1.317 175.917 174.600 -0.000 0.000 1.010 32 S CA 0.648 58.848 58.200 -0.000 0.000 0.972 32 S CB -0.664 62.536 63.200 -0.000 0.000 0.774 32 S HN 0.494 8.804 8.310 -0.000 0.000 0.501 33 G N 2.433 111.233 108.800 -0.000 0.000 2.594 33 G HA2 0.404 4.364 3.960 -0.000 0.000 0.243 33 G HA3 0.404 4.364 3.960 -0.000 0.000 0.243 33 G C -0.187 174.713 174.900 -0.000 0.000 1.229 33 G CA -0.386 44.714 45.100 -0.000 0.000 0.843 33 G HN 0.310 8.600 8.290 -0.000 0.000 0.578 34 K N 0.860 121.260 120.400 -0.000 0.000 2.536 34 K HA 0.469 4.789 4.320 -0.000 0.000 0.269 34 K C -3.130 173.470 176.600 -0.000 0.000 0.965 34 K CA -1.922 54.365 56.287 -0.000 0.000 0.860 34 K CB 0.059 32.559 32.500 -0.000 0.000 1.423 34 K HN 0.269 8.519 8.250 -0.000 0.000 0.438 35 P HA 0.185 4.605 4.420 -0.000 0.000 0.261 35 P C -1.284 176.016 177.300 -0.000 0.000 1.158 35 P CA 0.414 63.514 63.100 -0.000 0.000 0.758 35 P CB 0.200 31.900 31.700 -0.000 0.000 0.763 36 A N 3.133 125.953 122.820 -0.000 0.000 2.488 36 A HA 0.514 4.834 4.320 -0.000 0.000 0.298 36 A C -0.565 177.019 177.584 -0.000 0.000 1.044 36 A CA -0.738 51.299 52.037 -0.000 0.000 0.693 36 A CB 1.042 20.042 19.000 -0.000 0.000 1.272 36 A HN 0.489 8.639 8.150 -0.000 0.000 0.402 37 I N 3.078 123.648 120.570 -0.000 0.000 2.505 37 I HA 0.079 4.249 4.170 -0.000 0.000 0.287 37 I C -0.017 176.100 176.117 -0.000 0.000 1.104 37 I CA 0.098 61.398 61.300 -0.000 0.000 1.387 37 I CB 0.450 38.450 38.000 -0.000 0.000 1.404 37 I HN 0.469 8.679 8.210 -0.000 0.000 0.528 38 I N 9.486 130.056 120.570 -0.000 0.000 2.671 38 I HA 0.010 4.180 4.170 -0.000 0.000 0.285 38 I C -1.351 174.766 176.117 -0.000 0.000 1.148 38 I CA -1.280 60.020 61.300 -0.000 0.000 1.386 38 I CB -0.428 37.572 38.000 -0.000 0.000 1.406 38 I HN 0.407 8.617 8.210 -0.000 0.000 0.540 39 P HA 0.036 4.456 4.420 -0.000 0.000 0.268 39 P C -0.547 176.753 177.300 -0.000 0.000 1.205 39 P CA -0.394 62.706 63.100 -0.000 0.000 0.771 39 P CB 0.738 32.438 31.700 -0.000 0.000 0.858 40 K N 2.577 122.977 120.400 -0.000 0.000 2.326 40 K HA 0.090 4.410 4.320 -0.000 0.000 0.275 40 K C 0.685 177.285 176.600 -0.000 0.000 1.018 40 K CA -0.081 56.206 56.287 -0.000 0.000 0.962 40 K CB 0.382 32.882 32.500 -0.000 0.000 0.953 40 K HN 0.452 8.702 8.250 -0.000 0.000 0.475 41 K N 0.000 120.400 120.400 -0.000 0.000 2.780 41 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 41 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 41 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 41 K HN 0.000 8.250 8.250 -0.000 0.000 0.543