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 3cji_1_D DATA FIRST_RESID 14 DATA SEQUENCE RGNNGNMTFN YYANTYQNSV DFSTSXXXXX XXXXXXXXXX XXXXXXXXXG DATA SEQUENCE ILNPLGYLK 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 14 R HA 0.000 nan 4.340 nan 0.000 0.208 14 R C 0.000 176.307 176.300 0.012 0.000 0.893 14 R CA 0.000 56.108 56.100 0.013 0.000 0.921 14 R CB 0.000 30.308 30.300 0.013 0.000 0.687 15 G N 1.333 110.139 108.800 0.009 0.000 2.527 15 G HA2 -0.279 3.681 3.960 0.000 0.000 0.227 15 G HA3 -0.279 3.681 3.960 0.000 0.000 0.227 15 G C -0.978 173.927 174.900 0.009 0.000 1.291 15 G CA 0.051 45.156 45.100 0.008 0.000 0.904 15 G HN 0.415 nan 8.290 nan 0.000 0.577 16 N N 1.278 119.984 118.700 0.009 0.000 3.124 16 N HA 0.360 5.100 4.740 0.000 0.000 0.284 16 N C -0.283 175.234 175.510 0.012 0.000 1.209 16 N CA 0.313 53.369 53.050 0.009 0.000 1.149 16 N CB -0.727 37.765 38.487 0.008 0.000 1.434 16 N HN 0.772 nan 8.380 nan 0.000 0.529 17 N N 0.147 118.855 118.700 0.014 0.000 2.454 17 N HA 0.458 5.198 4.740 0.000 0.000 0.291 17 N C 0.281 175.803 175.510 0.020 0.000 1.079 17 N CA -0.688 52.373 53.050 0.018 0.000 0.893 17 N CB 1.077 39.576 38.487 0.020 0.000 1.512 17 N HN 0.251 nan 8.380 nan 0.000 0.497 18 G N 1.999 110.812 108.800 0.022 0.000 3.277 18 G HA2 -0.018 3.942 3.960 0.000 0.000 0.243 18 G HA3 -0.018 3.942 3.960 0.000 0.000 0.243 18 G C 0.013 174.931 174.900 0.030 0.000 1.107 18 G CA -0.356 44.758 45.100 0.023 0.000 0.771 18 G HN 0.658 nan 8.290 nan 0.000 0.544 19 N N 1.287 120.008 118.700 0.034 0.000 2.402 19 N HA 0.179 4.919 4.740 0.000 0.000 0.259 19 N C 1.747 177.288 175.510 0.051 0.000 1.167 19 N CA -0.331 52.747 53.050 0.046 0.000 0.949 19 N CB 0.390 38.906 38.487 0.048 0.000 1.212 19 N HN 0.261 nan 8.380 nan 0.000 0.493 20 M N 1.386 121.018 119.600 0.053 0.000 2.447 20 M HA 0.072 4.552 4.480 0.000 0.000 0.266 20 M C 1.500 177.844 176.300 0.074 0.000 1.120 20 M CA 0.311 55.642 55.300 0.053 0.000 1.166 20 M CB -0.495 32.130 32.600 0.040 0.000 1.349 20 M HN 0.157 nan 8.290 nan 0.000 0.463 21 T N 1.388 115.995 114.554 0.087 0.000 2.443 21 T HA -0.083 4.267 4.350 0.000 0.000 0.248 21 T C 0.296 175.127 174.700 0.218 0.000 1.247 21 T CA 1.405 63.576 62.100 0.119 0.000 1.261 21 T CB -0.313 68.624 68.868 0.116 0.000 0.867 21 T HN 0.395 nan 8.240 nan 0.000 0.394 22 F N 0.792 120.759 119.950 0.027 0.000 2.561 22 F HA 0.487 5.014 4.527 0.000 0.000 0.321 22 F C -0.904 174.926 175.800 0.049 0.000 1.065 22 F CA -1.398 56.622 58.000 0.033 0.000 0.934 22 F CB 1.554 40.575 39.000 0.036 0.000 1.215 22 F HN 0.009 nan 8.300 nan 0.000 0.471 23 N N 4.248 122.721 118.700 -0.378 0.000 2.573 23 N HA 0.072 4.812 4.740 0.000 0.000 0.262 23 N C -0.083 174.867 175.510 -0.934 0.000 1.029 23 N CA -0.307 52.478 53.050 -0.442 0.000 0.882 23 N CB 1.278 39.686 38.487 -0.132 0.000 1.204 23 N HN 0.723 nan 8.380 nan 0.000 0.519 24 Y N 2.711 122.396 120.300 -1.024 0.000 2.145 24 Y HA -0.056 4.494 4.550 0.000 0.000 0.286 24 Y C -0.157 175.362 175.900 -0.634 0.000 1.145 24 Y CA 1.509 59.032 58.100 -0.960 0.000 1.148 24 Y CB 0.112 38.107 38.460 -0.774 0.000 0.981 24 Y HN 0.412 nan 8.280 nan 0.000 0.507 25 Y N 0.315 120.523 120.300 -0.153 0.000 2.310 25 Y HA 0.507 5.057 4.550 0.000 0.000 0.326 25 Y C 0.631 176.471 175.900 -0.100 0.000 1.151 25 Y CA -1.178 56.848 58.100 -0.123 0.000 1.195 25 Y CB 0.445 38.928 38.460 0.039 0.000 1.210 25 Y HN 0.101 nan 8.280 nan 0.000 0.483 26 A N 2.566 125.434 122.820 0.079 0.000 2.507 26 A HA -0.036 4.284 4.320 0.000 0.000 0.235 26 A C 1.646 179.324 177.584 0.157 0.000 1.070 26 A CA 0.163 52.255 52.037 0.091 0.000 0.768 26 A CB 0.008 19.075 19.000 0.112 0.000 1.011 26 A HN 1.036 nan 8.150 nan 0.000 0.502 27 N N 0.495 119.256 118.700 0.102 0.000 2.137 27 N HA -0.208 4.532 4.740 0.000 0.000 0.190 27 N C 1.465 177.028 175.510 0.088 0.000 1.017 27 N CA 2.143 55.243 53.050 0.083 0.000 0.859 27 N CB -0.114 38.406 38.487 0.055 0.000 1.002 27 N HN 0.828 nan 8.380 nan 0.000 0.428 28 T N -2.929 111.691 114.554 0.110 0.000 3.113 28 T HA -0.036 4.314 4.350 0.000 0.000 0.263 28 T C 1.324 175.990 174.700 -0.057 0.000 1.143 28 T CA 0.663 62.785 62.100 0.037 0.000 1.090 28 T CB -0.269 68.618 68.868 0.031 0.000 0.922 28 T HN 0.262 nan 8.240 nan 0.000 0.521 29 Y N 0.374 120.684 120.300 0.017 0.000 2.539 29 Y HA 0.317 4.867 4.550 -0.000 0.000 0.284 29 Y C 2.667 178.548 175.900 -0.033 0.000 1.134 29 Y CA -0.015 58.082 58.100 -0.005 0.000 1.251 29 Y CB -0.106 38.364 38.460 0.018 0.000 1.260 29 Y HN 0.121 nan 8.280 nan 0.000 0.528 30 Q N 1.116 121.007 119.800 0.152 0.000 2.224 30 Q HA -0.039 4.301 4.340 0.000 0.000 0.203 30 Q C -0.662 175.354 176.000 0.027 0.000 0.970 30 Q CA 1.229 57.077 55.803 0.075 0.000 0.865 30 Q CB -0.077 28.727 28.738 0.109 0.000 0.922 30 Q HN 0.500 nan 8.270 nan 0.000 0.445 31 N N -1.553 117.160 118.700 0.021 0.000 2.697 31 N HA 0.446 5.186 4.740 0.000 0.000 0.272 31 N C -1.670 173.825 175.510 -0.025 0.000 1.381 31 N CA -0.379 52.669 53.050 -0.002 0.000 0.797 31 N CB 1.861 40.352 38.487 0.007 0.000 1.523 31 N HN 0.066 nan 8.380 nan 0.000 0.518 32 S N -0.666 115.018 115.700 -0.027 0.000 2.608 32 S HA 0.790 5.260 4.470 0.000 0.000 0.291 32 S C -0.321 174.266 174.600 -0.021 0.000 1.146 32 S CA -0.713 57.467 58.200 -0.034 0.000 1.043 32 S CB 1.042 64.224 63.200 -0.029 0.000 1.037 32 S HN 0.612 nan 8.310 nan 0.000 0.520 33 V N -1.194 118.711 119.914 -0.016 0.000 2.925 33 V HA 0.589 4.709 4.120 0.000 0.000 0.311 33 V C -1.142 174.944 176.094 -0.013 0.000 1.104 33 V CA -1.090 61.202 62.300 -0.012 0.000 0.954 33 V CB 1.659 33.482 31.823 -0.000 0.000 1.022 33 V HN 0.848 nan 8.190 nan 0.000 0.427 34 D N 3.473 123.842 120.400 -0.052 0.000 2.399 34 D HA 0.301 4.941 4.640 0.000 0.000 0.241 34 D C 0.040 176.300 176.300 -0.066 0.000 1.133 34 D CA 0.456 54.377 54.000 -0.132 0.000 0.890 34 D CB 0.919 41.600 40.800 -0.198 0.000 1.201 34 D HN 0.690 nan 8.370 nan 0.000 0.432 35 F N -0.701 119.240 119.950 -0.015 0.000 2.380 35 F HA 0.393 4.920 4.527 -0.000 0.000 0.325 35 F C 0.811 176.605 175.800 -0.009 0.000 1.136 35 F CA -1.066 56.926 58.000 -0.013 0.000 1.171 35 F CB 0.530 39.521 39.000 -0.015 0.000 1.230 35 F HN 0.071 nan 8.300 nan 0.000 0.554 36 S N -0.125 115.740 115.700 0.275 0.000 2.610 36 S HA 0.337 4.807 4.470 0.000 0.000 0.273 36 S C 0.506 175.253 174.600 0.244 0.000 1.274 36 S CA -0.437 57.856 58.200 0.155 0.000 1.023 36 S CB 0.997 64.255 63.200 0.097 0.000 0.962 36 S HN 0.774 nan 8.310 nan 0.000 0.523 37 T N 2.235 116.866 114.554 0.128 0.000 3.054 37 T HA 0.184 4.534 4.350 0.000 0.000 0.255 37 T C 0.918 175.666 174.700 0.080 0.000 1.035 37 T CA -0.085 62.096 62.100 0.135 0.000 0.941 37 T CB 0.109 69.026 68.868 0.082 0.000 1.026 37 T HN 0.532 nan 8.240 nan 0.000 0.533 64 I N 1.799 122.373 120.570 0.007 0.000 2.287 64 I HA 0.578 4.748 4.170 0.000 0.000 0.290 64 I C -0.795 175.327 176.117 0.009 0.000 1.069 64 I CA -0.466 60.839 61.300 0.009 0.000 1.237 64 I CB 0.099 38.106 38.000 0.012 0.000 1.418 64 I HN 0.212 nan 8.210 nan 0.000 0.481 65 L N 7.440 128.666 121.223 0.004 0.000 2.255 65 L HA 0.329 4.669 4.340 0.000 0.000 0.289 65 L C 0.727 177.597 176.870 -0.001 0.000 1.046 65 L CA -0.468 54.373 54.840 0.001 0.000 0.816 65 L CB 0.529 42.584 42.059 -0.006 0.000 1.197 65 L HN 0.647 nan 8.230 nan 0.000 0.427 66 N N 3.802 122.508 118.700 0.010 0.000 2.444 66 N HA 0.339 5.079 4.740 0.000 0.000 0.255 66 N C -2.587 172.900 175.510 -0.037 0.000 1.255 66 N CA -1.141 51.919 53.050 0.018 0.000 0.933 66 N CB 0.086 38.616 38.487 0.071 0.000 1.143 66 N HN 0.223 nan 8.380 nan 0.000 0.453 67 P HA 0.221 nan 4.420 nan 0.000 0.276 67 P C 0.339 177.482 177.300 -0.262 0.000 1.244 67 P CA -0.570 62.374 63.100 -0.260 0.000 0.801 67 P CB 0.774 32.181 31.700 -0.488 0.000 1.006 68 L N 0.170 121.270 121.223 -0.206 0.000 2.640 68 L HA 0.369 4.709 4.340 0.000 0.000 0.230 68 L C 0.924 177.716 176.870 -0.129 0.000 1.123 68 L CA 0.614 55.389 54.840 -0.109 0.000 0.900 68 L CB -0.778 41.248 42.059 -0.055 0.000 1.146 68 L HN 0.513 nan 8.230 nan 0.000 0.484 69 G N -1.138 107.480 108.800 -0.303 0.000 2.719 69 G HA2 0.527 4.487 3.960 0.000 0.000 0.298 69 G HA3 0.527 4.487 3.960 0.000 0.000 0.298 69 G C -2.077 172.568 174.900 -0.425 0.000 1.411 69 G CA -0.177 44.796 45.100 -0.212 0.000 0.991 69 G HN -0.084 nan 8.290 nan 0.000 0.509 70 Y N 0.537 120.835 120.300 -0.002 0.000 2.391 70 Y HA 0.517 5.067 4.550 0.000 0.000 0.341 70 Y C -0.247 175.651 175.900 -0.002 0.000 0.965 70 Y CA -0.935 57.164 58.100 -0.002 0.000 1.067 70 Y CB 2.596 41.054 38.460 -0.002 0.000 1.199 70 Y HN 0.511 nan 8.280 nan 0.000 0.450 71 L N 5.020 126.318 121.223 0.126 0.000 2.260 71 L HA 0.491 4.831 4.340 0.000 0.000 0.289 71 L C -0.725 176.192 176.870 0.079 0.000 1.057 71 L CA -0.088 54.797 54.840 0.076 0.000 0.811 71 L CB 0.004 42.086 42.059 0.040 0.000 1.184 71 L HN 0.620 nan 8.230 nan 0.000 0.429 72 K N 0.000 120.436 120.400 0.061 0.000 0.000 72 K HA 0.000 4.320 4.320 0.000 0.000 0.000 72 K CA 0.000 56.312 56.287 0.042 0.000 0.000 72 K CB 0.000 32.521 32.500 0.034 0.000 0.000 72 K HN 0.000 nan 8.250 nan 0.000 0.000