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 2obo_1_B DATA FIRST_RESID 19 DATA SEQUENCE KKGSVVIVGR IVLSGKPAII PKK 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 19 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 19 K C 0.000 176.600 176.600 -0.000 0.000 0.988 19 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 19 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 20 K N 0.056 120.456 120.400 -0.000 0.000 2.179 20 K HA 0.363 4.683 4.320 -0.000 0.000 0.238 20 K C 0.259 176.859 176.600 -0.000 0.000 1.033 20 K CA -0.514 55.773 56.287 -0.000 0.000 0.926 20 K CB 0.520 33.020 32.500 -0.000 0.000 1.151 20 K HN 0.673 8.923 8.250 -0.000 0.000 0.492 21 G N 0.318 109.118 108.800 -0.000 0.000 2.491 21 G HA2 0.025 3.985 3.960 -0.000 0.000 0.238 21 G HA3 0.025 3.985 3.960 -0.000 0.000 0.238 21 G C -0.415 174.485 174.900 -0.000 0.000 1.277 21 G CA -0.346 44.754 45.100 -0.000 0.000 0.851 21 G HN 0.350 8.640 8.290 -0.000 0.000 0.573 22 S N -0.467 115.233 115.700 -0.000 0.000 2.565 22 S HA 0.231 4.701 4.470 -0.000 0.000 0.274 22 S C 0.524 175.124 174.600 -0.000 0.000 1.309 22 S CA -0.584 57.616 58.200 -0.000 0.000 1.043 22 S CB 1.544 64.745 63.200 -0.000 0.000 0.939 22 S HN 0.462 8.772 8.310 -0.000 0.000 0.504 23 V N 3.967 123.881 119.914 -0.000 0.000 2.521 23 V HA 0.139 4.259 4.120 -0.000 0.000 0.286 23 V C 0.025 176.119 176.094 -0.000 0.000 1.034 23 V CA -0.012 62.288 62.300 -0.000 0.000 1.045 23 V CB 0.895 32.718 31.823 -0.000 0.000 0.974 23 V HN 0.619 8.809 8.190 -0.000 0.000 0.480 24 V N 6.931 126.845 119.914 -0.000 0.000 2.459 24 V HA 0.417 4.537 4.120 -0.000 0.000 0.295 24 V C 0.151 176.245 176.094 -0.000 0.000 1.029 24 V CA -0.610 61.690 62.300 -0.000 0.000 0.874 24 V CB 1.893 33.716 31.823 -0.000 0.000 0.985 24 V HN 0.641 8.831 8.190 -0.000 0.000 0.438 25 I N 5.451 126.021 120.570 -0.000 0.000 2.421 25 I HA 0.059 4.229 4.170 -0.000 0.000 0.291 25 I C 1.033 177.150 176.117 -0.000 0.000 1.089 25 I CA 0.202 61.502 61.300 -0.000 0.000 1.354 25 I CB 1.232 39.232 38.000 -0.000 0.000 1.413 25 I HN 0.635 8.845 8.210 -0.000 0.000 0.513 26 V N 2.975 122.889 119.914 -0.000 0.000 3.621 26 V HA 0.617 4.737 4.120 -0.000 0.000 0.285 26 V C 0.639 176.733 176.094 -0.000 0.000 1.346 26 V CA 0.368 62.669 62.300 -0.000 0.000 1.104 26 V CB -0.389 31.434 31.823 -0.000 0.000 0.913 26 V HN 0.858 9.048 8.190 -0.000 0.000 0.432 27 G N 0.701 109.501 108.800 -0.000 0.000 2.342 27 G HA2 0.619 4.579 3.960 -0.000 0.000 0.297 27 G HA3 0.619 4.579 3.960 -0.000 0.000 0.297 27 G C -1.330 173.570 174.900 -0.000 0.000 1.313 27 G CA -0.602 44.498 45.100 -0.000 0.000 0.830 27 G HN 0.717 9.007 8.290 -0.000 0.000 0.506 28 R N -1.453 119.047 120.500 -0.000 0.000 2.764 28 R HA 0.827 5.167 4.340 -0.000 0.000 0.270 28 R C -1.655 174.645 176.300 -0.000 0.000 1.014 28 R CA -1.063 55.037 56.100 -0.000 0.000 0.904 28 R CB 1.754 32.054 30.300 -0.000 0.000 1.236 28 R HN 0.473 8.743 8.270 -0.000 0.000 0.466 29 I N 2.067 122.637 120.570 -0.000 0.000 2.497 29 I HA 0.263 4.433 4.170 -0.000 0.000 0.284 29 I C -0.935 175.182 176.117 -0.000 0.000 1.060 29 I CA -1.189 60.111 61.300 -0.000 0.000 1.071 29 I CB 2.415 40.415 38.000 -0.000 0.000 1.216 29 I HN 0.348 8.558 8.210 -0.000 0.000 0.442 30 V N 7.316 127.230 119.914 -0.000 0.000 2.350 30 V HA 0.243 4.363 4.120 -0.000 0.000 0.276 30 V C 0.794 176.888 176.094 -0.000 0.000 1.028 30 V CA -0.199 62.101 62.300 -0.000 0.000 0.860 30 V CB 1.585 33.408 31.823 -0.000 0.000 0.990 30 V HN 0.673 8.863 8.190 -0.000 0.000 0.453 31 L N 2.973 124.196 121.223 -0.000 0.000 2.307 31 L HA -0.016 4.324 4.340 -0.000 0.000 0.211 31 L C 2.397 179.267 176.870 -0.000 0.000 1.099 31 L CA 0.807 55.647 54.840 -0.000 0.000 0.816 31 L CB -0.043 42.017 42.059 -0.000 0.000 0.952 31 L HN 0.775 9.005 8.230 -0.000 0.000 0.455 32 S N 0.151 115.851 115.700 -0.000 0.000 2.440 32 S HA -0.078 4.392 4.470 -0.000 0.000 0.238 32 S C 1.386 175.986 174.600 -0.000 0.000 1.010 32 S CA 0.507 58.707 58.200 -0.000 0.000 0.972 32 S CB -1.158 62.041 63.200 -0.000 0.000 0.774 32 S HN 0.425 8.735 8.310 -0.000 0.000 0.501 33 G N 1.840 110.640 108.800 -0.000 0.000 2.474 33 G HA2 0.345 4.305 3.960 -0.000 0.000 0.233 33 G HA3 0.345 4.305 3.960 -0.000 0.000 0.233 33 G C -0.231 174.669 174.900 -0.000 0.000 1.278 33 G CA -0.133 44.967 45.100 -0.000 0.000 0.861 33 G HN 0.093 8.383 8.290 -0.000 0.000 0.567 34 K N 1.461 121.861 120.400 -0.000 0.000 2.469 34 K HA 0.375 4.695 4.320 -0.000 0.000 0.254 34 K C -2.372 174.228 176.600 -0.000 0.000 0.939 34 K CA -1.735 54.553 56.287 -0.000 0.000 0.812 34 K CB 1.480 33.980 32.500 -0.000 0.000 1.301 34 K HN 0.284 8.534 8.250 -0.000 0.000 0.433 35 P HA 0.099 4.519 4.420 -0.000 0.000 0.263 35 P C -1.247 176.053 177.300 -0.000 0.000 1.168 35 P CA 0.336 63.436 63.100 -0.000 0.000 0.759 35 P CB 0.386 32.086 31.700 -0.000 0.000 0.782 36 A N 2.776 125.596 122.820 -0.000 0.000 2.572 36 A HA 0.571 4.891 4.320 -0.000 0.000 0.295 36 A C -0.759 176.825 177.584 -0.000 0.000 1.072 36 A CA -0.743 51.294 52.037 -0.000 0.000 0.691 36 A CB 1.125 20.125 19.000 -0.000 0.000 1.291 36 A HN 0.479 8.629 8.150 -0.000 0.000 0.404 37 I N 2.661 123.231 120.570 -0.000 0.000 2.308 37 I HA 0.138 4.308 4.170 -0.000 0.000 0.293 37 I C -0.181 175.936 176.117 -0.000 0.000 1.078 37 I CA -0.083 61.217 61.300 -0.000 0.000 1.292 37 I CB 0.352 38.352 38.000 -0.000 0.000 1.423 37 I HN 0.463 8.673 8.210 -0.000 0.000 0.493 38 I N 8.849 129.419 120.570 -0.000 0.000 2.845 38 I HA -0.038 4.132 4.170 -0.000 0.000 0.290 38 I C -1.699 174.418 176.117 -0.000 0.000 1.202 38 I CA -1.116 60.184 61.300 -0.000 0.000 1.406 38 I CB -0.477 37.523 38.000 -0.000 0.000 1.383 38 I HN 0.321 8.531 8.210 -0.000 0.000 0.549 39 P HA -0.012 4.408 4.420 -0.000 0.000 0.265 39 P C -0.532 176.768 177.300 -0.000 0.000 1.193 39 P CA -0.248 62.852 63.100 -0.000 0.000 0.765 39 P CB 0.446 32.146 31.700 -0.000 0.000 0.823 40 K N 4.001 124.401 120.400 -0.000 0.000 2.310 40 K HA 0.263 4.583 4.320 -0.000 0.000 0.290 40 K C -0.099 176.501 176.600 -0.000 0.000 1.077 40 K CA -0.003 56.284 56.287 -0.000 0.000 0.922 40 K CB -0.165 32.335 32.500 -0.000 0.000 1.057 40 K HN 0.439 8.689 8.250 -0.000 0.000 0.479 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