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 2oin_1_D DATA FIRST_RESID 20 DATA SEQUENCE KGSVVIVGRI VLSGKPAIIP A 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 1.275 110.075 108.800 -0.000 0.000 2.483 21 G HA2 0.240 4.200 3.960 -0.000 0.000 0.248 21 G HA3 0.240 4.200 3.960 -0.000 0.000 0.248 21 G C -0.420 174.480 174.900 -0.000 0.000 1.248 21 G CA -0.285 44.815 45.100 -0.000 0.000 0.838 21 G HN 0.412 8.702 8.290 -0.000 0.000 0.566 22 S N -0.660 115.040 115.700 -0.000 0.000 2.585 22 S HA 0.193 4.663 4.470 -0.000 0.000 0.273 22 S C 0.667 175.267 174.600 -0.000 0.000 1.339 22 S CA -0.546 57.654 58.200 -0.000 0.000 1.028 22 S CB 1.219 64.419 63.200 -0.000 0.000 0.906 22 S HN 0.447 8.757 8.310 -0.000 0.000 0.528 23 V N 3.634 123.548 119.914 -0.000 0.000 2.572 23 V HA 0.189 4.309 4.120 -0.000 0.000 0.291 23 V C 0.039 176.133 176.094 -0.000 0.000 1.039 23 V CA -0.040 62.260 62.300 -0.000 0.000 1.055 23 V CB 0.842 32.665 31.823 -0.000 0.000 0.969 23 V HN 0.597 8.787 8.190 -0.000 0.000 0.482 24 V N 6.244 126.158 119.914 -0.000 0.000 2.604 24 V HA 0.454 4.574 4.120 -0.000 0.000 0.305 24 V C -0.018 176.076 176.094 -0.000 0.000 1.043 24 V CA -0.679 61.621 62.300 -0.000 0.000 0.888 24 V CB 2.017 33.840 31.823 -0.000 0.000 0.995 24 V HN 0.651 8.841 8.190 -0.000 0.000 0.429 25 I N 4.738 125.308 120.570 -0.000 0.000 2.452 25 I HA 0.121 4.291 4.170 -0.000 0.000 0.287 25 I C 0.775 176.892 176.117 -0.000 0.000 1.079 25 I CA 0.185 61.485 61.300 -0.000 0.000 1.387 25 I CB 1.186 39.186 38.000 -0.000 0.000 1.404 25 I HN 0.609 8.819 8.210 -0.000 0.000 0.522 26 V N 2.851 122.765 119.914 -0.000 0.000 3.070 26 V HA 0.768 4.888 4.120 -0.000 0.000 0.345 26 V C 0.340 176.434 176.094 -0.000 0.000 1.403 26 V CA 0.146 62.446 62.300 -0.000 0.000 1.155 26 V CB -0.317 31.506 31.823 -0.000 0.000 1.140 26 V HN 0.958 9.148 8.190 -0.000 0.000 0.505 27 G N 0.880 109.680 108.800 -0.000 0.000 2.336 27 G HA2 0.505 4.465 3.960 -0.000 0.000 0.300 27 G HA3 0.505 4.465 3.960 -0.000 0.000 0.300 27 G C -1.256 173.644 174.900 -0.000 0.000 1.375 27 G CA -0.561 44.539 45.100 -0.000 0.000 0.885 27 G HN 0.864 9.154 8.290 -0.000 0.000 0.599 28 R N -1.196 119.304 120.500 -0.000 0.000 2.739 28 R HA 0.831 5.171 4.340 -0.000 0.000 0.271 28 R C -1.353 174.947 176.300 -0.000 0.000 1.010 28 R CA -1.109 54.991 56.100 -0.000 0.000 0.897 28 R CB 1.802 32.102 30.300 -0.000 0.000 1.236 28 R HN 0.483 8.753 8.270 -0.000 0.000 0.466 29 I N 1.770 122.340 120.570 -0.000 0.000 2.465 29 I HA 0.356 4.526 4.170 -0.000 0.000 0.291 29 I C -0.758 175.359 176.117 -0.000 0.000 1.014 29 I CA -1.390 59.910 61.300 -0.000 0.000 1.093 29 I CB 2.436 40.436 38.000 -0.000 0.000 1.267 29 I HN 0.321 8.531 8.210 -0.000 0.000 0.431 30 V N 7.132 127.046 119.914 -0.000 0.000 2.357 30 V HA 0.282 4.402 4.120 -0.000 0.000 0.284 30 V C 0.765 176.859 176.094 -0.000 0.000 1.018 30 V CA -0.303 61.997 62.300 -0.000 0.000 0.841 30 V CB 1.607 33.430 31.823 -0.000 0.000 0.991 30 V HN 0.678 8.868 8.190 -0.000 0.000 0.437 31 L N 3.103 124.326 121.223 -0.000 0.000 2.354 31 L HA 0.021 4.361 4.340 -0.000 0.000 0.212 31 L C 2.260 179.130 176.870 -0.000 0.000 1.091 31 L CA 0.942 55.782 54.840 -0.000 0.000 0.828 31 L CB -0.003 42.056 42.059 -0.000 0.000 0.973 31 L HN 0.816 9.046 8.230 -0.000 0.000 0.461 32 S N -0.220 115.480 115.700 -0.000 0.000 2.603 32 S HA 0.071 4.541 4.470 -0.000 0.000 0.220 32 S C 1.121 175.721 174.600 -0.000 0.000 0.967 32 S CA -0.028 58.172 58.200 -0.000 0.000 0.920 32 S CB -0.673 62.527 63.200 -0.000 0.000 0.773 32 S HN 0.251 8.561 8.310 -0.000 0.000 0.529 33 G N 0.736 109.536 108.800 -0.000 0.000 2.527 33 G HA2 0.509 4.469 3.960 -0.000 0.000 0.248 33 G HA3 0.509 4.469 3.960 -0.000 0.000 0.248 33 G C -0.415 174.485 174.900 -0.000 0.000 1.231 33 G CA -0.158 44.942 45.100 -0.000 0.000 0.838 33 G HN 0.744 9.034 8.290 -0.000 0.000 0.570 34 K N 1.573 121.973 120.400 -0.000 0.000 2.395 34 K HA 0.789 5.109 4.320 -0.000 0.000 0.247 34 K C -2.427 174.173 176.600 -0.000 0.000 0.973 34 K CA -1.492 54.795 56.287 -0.000 0.000 0.828 34 K CB 0.299 32.799 32.500 -0.000 0.000 1.272 34 K HN 0.623 8.873 8.250 -0.000 0.000 0.439 35 P HA 0.408 4.828 4.420 -0.000 0.000 0.261 35 P C -0.865 176.435 177.300 -0.000 0.000 1.173 35 P CA 0.073 63.173 63.100 -0.000 0.000 0.760 35 P CB 0.855 32.555 31.700 -0.000 0.000 0.783 36 A N 3.044 125.864 122.820 -0.000 0.000 2.475 36 A HA 0.599 4.919 4.320 -0.000 0.000 0.301 36 A C -0.530 177.054 177.584 -0.000 0.000 1.059 36 A CA -0.829 51.208 52.037 -0.000 0.000 0.710 36 A CB 1.053 20.053 19.000 -0.000 0.000 1.288 36 A HN 0.497 8.647 8.150 -0.000 0.000 0.408 37 I N 2.350 122.920 120.570 -0.000 0.000 2.471 37 I HA 0.118 4.288 4.170 -0.000 0.000 0.286 37 I C -0.103 176.014 176.117 -0.000 0.000 1.079 37 I CA 0.092 61.392 61.300 -0.000 0.000 1.398 37 I CB 0.647 38.648 38.000 -0.000 0.000 1.403 37 I HN 0.451 8.661 8.210 -0.000 0.000 0.530 38 I N 8.524 129.094 120.570 -0.000 0.000 2.587 38 I HA 0.087 4.257 4.170 -0.000 0.000 0.284 38 I C -1.716 174.401 176.117 -0.000 0.000 1.134 38 I CA -1.493 59.807 61.300 -0.000 0.000 1.410 38 I CB -0.148 37.852 38.000 -0.000 0.000 1.392 38 I HN 0.331 8.541 8.210 -0.000 0.000 0.545 39 P HA 0.093 4.513 4.420 -0.000 0.000 0.265 39 P C -0.250 177.050 177.300 -0.000 0.000 1.193 39 P CA -0.070 63.030 63.100 -0.000 0.000 0.765 39 P CB 0.600 32.300 31.700 -0.000 0.000 0.823 40 A N 0.000 122.820 122.820 -0.000 0.000 2.254 40 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 40 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 40 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 40 A HN 0.000 8.150 8.150 -0.000 0.000 0.486