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 2fm2_1_B DATA FIRST_RESID 20 DATA SEQUENCE KGSVVIVGRI VLSGKPAIIP K 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 0.920 109.720 108.800 -0.000 0.000 2.494 21 G HA2 0.430 4.390 3.960 -0.000 0.000 0.270 21 G HA3 0.430 4.390 3.960 -0.000 0.000 0.270 21 G C -0.734 174.166 174.900 -0.000 0.000 1.423 21 G CA -0.816 44.284 45.100 -0.000 0.000 1.055 21 G HN 0.492 8.782 8.290 -0.000 0.000 0.536 22 S N -1.705 113.995 115.700 -0.000 0.000 2.654 22 S HA 0.435 4.905 4.470 -0.000 0.000 0.283 22 S C 0.025 174.625 174.600 -0.000 0.000 1.180 22 S CA -0.495 57.705 58.200 -0.000 0.000 1.021 22 S CB 1.798 64.998 63.200 -0.000 0.000 1.018 22 S HN 0.385 8.695 8.310 -0.000 0.000 0.532 23 V N 2.585 122.499 119.914 -0.000 0.000 2.555 23 V HA 0.318 4.438 4.120 -0.000 0.000 0.286 23 V C 0.046 176.140 176.094 -0.000 0.000 1.044 23 V CA -0.103 62.197 62.300 -0.000 0.000 1.026 23 V CB 1.313 33.136 31.823 -0.000 0.000 0.981 23 V HN 0.611 8.801 8.190 -0.000 0.000 0.480 24 V N 7.252 127.166 119.914 -0.000 0.000 2.604 24 V HA 0.553 4.673 4.120 -0.000 0.000 0.305 24 V C -0.101 175.993 176.094 -0.000 0.000 1.043 24 V CA -0.688 61.612 62.300 -0.000 0.000 0.888 24 V CB 1.862 33.685 31.823 -0.000 0.000 0.995 24 V HN 0.730 8.920 8.190 -0.000 0.000 0.429 25 I N 6.506 127.076 120.570 -0.000 0.000 2.556 25 I HA 0.171 4.341 4.170 -0.000 0.000 0.284 25 I C 0.985 177.102 176.117 -0.000 0.000 1.114 25 I CA 0.335 61.635 61.300 -0.000 0.000 1.418 25 I CB 1.512 39.512 38.000 -0.000 0.000 1.394 25 I HN 0.696 8.906 8.210 -0.000 0.000 0.552 26 V N 2.127 122.040 119.914 -0.000 0.000 3.432 26 V HA 0.657 4.777 4.120 -0.000 0.000 0.298 26 V C 0.414 176.508 176.094 -0.000 0.000 1.464 26 V CA 0.376 62.676 62.300 -0.000 0.000 1.046 26 V CB -0.002 31.821 31.823 -0.000 0.000 0.887 26 V HN 0.887 9.077 8.190 -0.000 0.000 0.441 27 G N 0.818 109.618 108.800 -0.000 0.000 2.488 27 G HA2 0.700 4.660 3.960 -0.000 0.000 0.301 27 G HA3 0.700 4.660 3.960 -0.000 0.000 0.301 27 G C -1.445 173.455 174.900 -0.000 0.000 1.339 27 G CA -0.549 44.551 45.100 -0.000 0.000 0.803 27 G HN 0.727 9.017 8.290 -0.000 0.000 0.482 28 R N -1.463 119.037 120.500 -0.000 0.000 2.710 28 R HA 0.788 5.128 4.340 -0.000 0.000 0.270 28 R C -1.772 174.528 176.300 -0.000 0.000 1.021 28 R CA -1.025 55.075 56.100 -0.000 0.000 0.889 28 R CB 1.621 31.921 30.300 -0.000 0.000 1.243 28 R HN 0.459 8.729 8.270 -0.000 0.000 0.464 29 I N 1.985 122.555 120.570 -0.000 0.000 2.478 29 I HA 0.315 4.485 4.170 -0.000 0.000 0.287 29 I C -0.915 175.202 176.117 -0.000 0.000 1.042 29 I CA -1.229 60.071 61.300 -0.000 0.000 1.067 29 I CB 2.450 40.450 38.000 -0.000 0.000 1.233 29 I HN 0.345 8.555 8.210 -0.000 0.000 0.431 30 V N 7.139 127.053 119.914 -0.000 0.000 2.370 30 V HA 0.324 4.444 4.120 -0.000 0.000 0.283 30 V C 0.720 176.814 176.094 -0.000 0.000 1.023 30 V CA -0.333 61.967 62.300 -0.000 0.000 0.857 30 V CB 1.768 33.591 31.823 -0.000 0.000 0.985 30 V HN 0.682 8.872 8.190 -0.000 0.000 0.443 31 L N 2.918 124.141 121.223 -0.000 0.000 2.408 31 L HA 0.031 4.371 4.340 -0.000 0.000 0.215 31 L C 2.260 179.130 176.870 -0.000 0.000 1.081 31 L CA 0.756 55.596 54.840 -0.000 0.000 0.840 31 L CB 0.140 42.199 42.059 -0.000 0.000 1.002 31 L HN 0.828 9.058 8.230 -0.000 0.000 0.468 32 S N -0.121 115.579 115.700 -0.000 0.000 2.603 32 S HA 0.043 4.513 4.470 -0.000 0.000 0.229 32 S C 1.093 175.693 174.600 -0.000 0.000 0.972 32 S CA 0.062 58.262 58.200 -0.000 0.000 0.935 32 S CB -0.809 62.391 63.200 -0.000 0.000 0.769 32 S HN 0.263 8.573 8.310 -0.000 0.000 0.536 33 G N 1.157 109.957 108.800 -0.000 0.000 2.467 33 G HA2 0.499 4.459 3.960 -0.000 0.000 0.257 33 G HA3 0.499 4.459 3.960 -0.000 0.000 0.257 33 G C -0.410 174.490 174.900 -0.000 0.000 1.227 33 G CA -0.577 44.523 45.100 -0.000 0.000 0.835 33 G HN 0.140 8.430 8.290 -0.000 0.000 0.556 34 K N 1.021 121.421 120.400 -0.000 0.000 2.340 34 K HA 0.423 4.743 4.320 -0.000 0.000 0.244 34 K C -2.311 174.289 176.600 -0.000 0.000 0.973 34 K CA -1.651 54.636 56.287 -0.000 0.000 0.828 34 K CB 1.481 33.981 32.500 -0.000 0.000 1.226 34 K HN 0.282 8.532 8.250 -0.000 0.000 0.437 35 P HA 0.118 4.538 4.420 -0.000 0.000 0.264 35 P C -1.313 175.987 177.300 -0.000 0.000 1.179 35 P CA 0.217 63.317 63.100 -0.000 0.000 0.763 35 P CB 0.409 32.109 31.700 -0.000 0.000 0.806 36 A N 2.542 125.362 122.820 -0.000 0.000 2.574 36 A HA 0.516 4.836 4.320 -0.000 0.000 0.297 36 A C -0.760 176.824 177.584 -0.000 0.000 1.062 36 A CA -0.721 51.316 52.037 -0.000 0.000 0.686 36 A CB 0.994 19.994 19.000 -0.000 0.000 1.285 36 A HN 0.474 8.624 8.150 -0.000 0.000 0.403 37 I N 2.858 123.428 120.570 -0.000 0.000 2.421 37 I HA 0.111 4.281 4.170 -0.000 0.000 0.291 37 I C -0.077 176.040 176.117 -0.000 0.000 1.089 37 I CA 0.026 61.326 61.300 -0.000 0.000 1.354 37 I CB 0.354 38.354 38.000 -0.000 0.000 1.413 37 I HN 0.464 8.674 8.210 -0.000 0.000 0.513 38 I N 8.823 129.393 120.570 -0.000 0.000 2.742 38 I HA -0.011 4.159 4.170 -0.000 0.000 0.287 38 I C -1.560 174.557 176.117 -0.000 0.000 1.186 38 I CA -1.071 60.229 61.300 -0.000 0.000 1.417 38 I CB -0.367 37.633 38.000 -0.000 0.000 1.377 38 I HN 0.377 8.587 8.210 -0.000 0.000 0.556 39 P HA 0.248 4.668 4.420 -0.000 0.000 0.272 39 P C -0.588 176.712 177.300 -0.000 0.000 1.254 39 P CA -0.316 62.784 63.100 -0.000 0.000 0.795 39 P CB 0.663 32.363 31.700 -0.000 0.000 1.022 40 K N 0.000 120.400 120.400 -0.000 0.000 2.780 40 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 40 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 40 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 40 K HN 0.000 8.250 8.250 -0.000 0.000 0.543