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 2dcv_1_A DATA FIRST_RESID 1 DATA SEQUENCE YVScLFRGAR cRVYSGRScc FGYYcRRDFP GSIFGTcSRR NF 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 1 Y HA 0.000 4.560 4.550 0.016 0.000 0.201 1 Y C 0.000 175.911 175.900 0.018 0.000 1.272 1 Y CA 0.000 58.109 58.100 0.015 0.000 1.940 1 Y CB 0.000 38.467 38.460 0.011 0.000 1.050 2 V N 0.153 120.205 119.914 0.231 0.000 3.090 2 V HA 0.316 4.461 4.120 0.041 0.000 0.237 2 V C 0.254 176.397 176.094 0.081 0.000 1.209 2 V CA 0.827 63.205 62.300 0.131 0.000 1.209 2 V CB 0.465 32.407 31.823 0.199 0.000 0.971 2 V HN -0.269 8.090 8.190 0.282 0.000 0.477 3 S N 0.376 116.127 115.700 0.086 0.000 2.608 3 S HA 0.231 4.730 4.470 0.048 0.000 0.261 3 S C -0.736 173.899 174.600 0.059 0.000 1.314 3 S CA 0.946 59.180 58.200 0.058 0.000 0.992 3 S CB 0.716 63.942 63.200 0.043 0.000 0.935 3 S HN -0.290 8.087 8.310 0.111 0.000 0.564 4 c N -3.142 115.494 118.600 0.060 0.000 3.154 4 c HA 0.315 4.922 4.570 0.062 0.000 0.312 4 c C -1.023 173.110 174.090 0.072 0.000 1.349 4 c CA -2.513 53.860 56.329 0.074 0.000 1.518 4 c CB 2.438 45.014 42.510 0.110 0.000 1.934 4 c HN 0.189 8.449 8.230 0.051 0.000 0.462 5 L N 0.404 121.664 121.223 0.062 0.000 2.349 5 L HA 0.329 4.696 4.340 0.046 0.000 0.275 5 L C -0.624 176.276 176.870 0.050 0.000 1.115 5 L CA -0.163 54.701 54.840 0.041 0.000 0.820 5 L CB 0.733 42.790 42.059 -0.004 0.000 1.135 5 L HN 0.403 8.668 8.230 0.059 0.000 0.445 6 F N 4.485 124.330 119.950 -0.175 0.000 2.461 6 F HA 0.154 4.411 4.527 -0.449 0.000 0.332 6 F C -1.815 173.759 175.800 -0.377 0.000 1.073 6 F CA -1.485 56.325 58.000 -0.318 0.000 1.017 6 F CB 3.697 42.570 39.000 -0.212 0.000 1.301 6 F HN 0.088 8.465 8.300 0.129 0.000 0.492 7 R N -0.504 119.292 120.500 -1.173 0.000 2.585 7 R HA -0.289 3.722 4.340 -0.549 0.000 0.275 7 R C 0.781 176.916 176.300 -0.274 0.000 1.018 7 R CA 0.511 56.182 56.100 -0.714 0.000 1.072 7 R CB -0.536 29.324 30.300 -0.734 0.000 0.953 7 R HN 0.127 6.944 8.270 -2.422 0.000 0.419 8 G N 1.097 109.799 108.800 -0.163 0.000 2.149 8 G HA2 -0.468 3.450 3.960 -0.069 0.000 0.235 8 G HA3 -0.468 3.461 3.960 -0.051 0.000 0.235 8 G C -1.225 173.648 174.900 -0.046 0.000 1.018 8 G CA -0.145 44.910 45.100 -0.076 0.000 0.728 8 G HN 0.146 8.332 8.290 -0.173 0.000 0.508 9 A N -1.338 121.444 122.820 -0.064 0.000 2.322 9 A HA 0.312 4.626 4.320 -0.010 0.000 0.327 9 A C -1.893 175.667 177.584 -0.040 0.000 1.134 9 A CA -1.553 50.465 52.037 -0.032 0.000 0.831 9 A CB 2.259 21.248 19.000 -0.018 0.000 1.288 9 A HN -0.424 7.663 8.150 -0.105 0.000 0.472 10 R N 0.297 120.788 120.500 -0.015 0.000 2.297 10 R HA 0.200 4.530 4.340 -0.017 0.000 0.308 10 R C -0.515 175.759 176.300 -0.042 0.000 1.029 10 R CA -0.042 56.056 56.100 -0.005 0.000 0.929 10 R CB 0.821 31.154 30.300 0.056 0.000 1.046 10 R HN 0.202 8.472 8.270 0.000 0.000 0.461 11 c N 5.093 123.635 118.600 -0.098 0.000 2.642 11 c HA 0.414 4.877 4.570 -0.179 0.000 0.344 11 c C -1.287 172.613 174.090 -0.316 0.000 1.110 11 c CA -2.417 53.804 56.329 -0.180 0.000 1.298 11 c CB 2.865 45.290 42.510 -0.141 0.000 1.827 11 c HN 0.423 8.601 8.230 -0.086 0.000 0.467 12 R N 3.231 123.407 120.500 -0.541 0.000 2.596 12 R HA 0.186 4.129 4.340 -0.661 0.000 0.267 12 R C 1.094 177.084 176.300 -0.518 0.000 1.026 12 R CA -1.312 54.312 56.100 -0.794 0.000 1.087 12 R CB 1.214 30.487 30.300 -1.711 0.000 1.132 12 R HN -0.116 7.862 8.270 -0.487 0.000 0.531 13 V N 0.203 119.773 119.914 -0.573 0.000 2.287 13 V HA -0.273 3.624 4.120 -0.372 0.000 0.248 13 V C 0.515 176.316 176.094 -0.489 0.000 1.053 13 V CA 3.672 65.626 62.300 -0.577 0.000 1.027 13 V CB -0.019 31.293 31.823 -0.851 0.000 0.646 13 V HN 0.377 8.207 8.190 -0.601 0.000 0.447 14 Y N -3.817 116.399 120.300 -0.140 0.000 2.537 14 Y HA 0.036 4.549 4.550 -0.062 0.000 0.303 14 Y C 0.098 175.930 175.900 -0.113 0.000 1.176 14 Y CA -1.234 56.810 58.100 -0.092 0.000 1.273 14 Y CB -1.834 36.596 38.460 -0.050 0.000 1.110 14 Y HN -0.099 7.689 8.280 -0.820 0.000 0.518 15 S N 1.153 116.790 115.700 -0.105 0.000 2.632 15 S HA -0.105 4.311 4.470 -0.090 0.000 0.254 15 S C 1.108 175.691 174.600 -0.028 0.000 1.291 15 S CA 0.121 58.261 58.200 -0.101 0.000 0.974 15 S CB 1.089 64.187 63.200 -0.170 0.000 1.016 15 S HN -0.601 7.384 8.310 -0.202 0.204 0.579 16 G N 0.164 108.953 108.800 -0.019 0.000 2.913 16 G HA2 0.021 3.991 3.960 0.018 0.000 0.145 16 G HA3 0.021 3.990 3.960 0.016 0.000 0.145 16 G C -0.675 174.226 174.900 0.002 0.000 1.801 16 G CA -0.570 44.535 45.100 0.007 0.000 1.033 16 G HN -0.105 8.166 8.290 -0.031 0.000 0.495 17 R N -0.018 120.487 120.500 0.008 0.000 2.707 17 R HA -0.067 4.275 4.340 0.004 0.000 0.270 17 R C -0.064 176.241 176.300 0.009 0.000 1.083 17 R CA 0.094 56.199 56.100 0.008 0.000 1.182 17 R CB 0.904 31.211 30.300 0.011 0.000 1.084 17 R HN 0.219 8.499 8.270 0.017 0.000 0.528 18 S N -0.549 115.162 115.700 0.019 0.000 2.633 18 S HA -0.057 4.419 4.470 0.010 0.000 0.257 18 S C 0.627 175.255 174.600 0.047 0.000 1.265 18 S CA 0.389 58.605 58.200 0.027 0.000 0.980 18 S CB 0.400 63.623 63.200 0.037 0.000 1.017 18 S HN -0.041 8.281 8.310 0.020 0.000 0.577 19 c N -0.502 118.137 118.600 0.065 0.000 2.705 19 c HA -0.192 4.412 4.570 0.058 0.000 0.348 19 c C 0.854 175.033 174.090 0.149 0.000 1.386 19 c CA 0.956 57.340 56.329 0.092 0.000 2.361 19 c CB -0.029 42.552 42.510 0.118 0.000 2.486 19 c HN 0.186 8.456 8.230 0.067 0.000 0.728 20 c N 0.076 118.789 118.600 0.189 0.000 2.835 20 c HA -0.148 4.564 4.570 0.236 0.000 0.340 20 c C -0.093 174.209 174.090 0.353 0.000 1.387 20 c CA 1.756 58.251 56.329 0.277 0.000 2.196 20 c CB 0.233 42.939 42.510 0.328 0.000 2.473 20 c HN 0.302 8.612 8.230 0.133 0.000 0.757 21 F N 2.232 122.311 119.950 0.214 0.000 2.590 21 F HA -0.249 4.349 4.527 0.119 0.000 0.389 21 F C 1.395 177.297 175.800 0.171 0.000 1.049 21 F CA 2.100 60.196 58.000 0.160 0.000 1.199 21 F CB 0.159 39.229 39.000 0.118 0.000 1.058 21 F HN 0.490 9.082 8.300 0.486 0.000 0.556 22 G N 5.314 113.987 108.800 -0.212 0.000 2.132 22 G HA2 -0.365 3.402 3.960 -0.321 0.000 0.234 22 G HA3 -0.365 3.475 3.960 -0.199 0.000 0.234 22 G C -1.846 172.836 174.900 -0.364 0.000 0.989 22 G CA 0.041 44.989 45.100 -0.254 0.000 0.676 22 G HN 0.304 8.303 8.290 -0.485 0.000 0.522 23 Y N -1.799 118.507 120.300 0.010 0.000 2.562 23 Y HA 0.320 5.045 4.550 0.137 -0.092 0.345 23 Y C -1.851 174.145 175.900 0.160 0.000 1.045 23 Y CA -0.804 57.344 58.100 0.079 0.000 1.028 23 Y CB 4.160 42.617 38.460 -0.004 0.000 1.297 23 Y HN -0.661 7.647 8.280 0.101 0.033 0.463 24 Y N -1.912 118.445 120.300 0.095 0.000 2.644 24 Y HA 0.463 5.026 4.550 0.022 0.000 0.338 24 Y C -2.846 173.062 175.900 0.013 0.000 1.119 24 Y CA -2.382 55.733 58.100 0.026 0.000 1.060 24 Y CB 1.590 40.043 38.460 -0.012 0.000 1.294 24 Y HN 0.637 9.175 8.280 0.430 0.000 0.472 25 c N 1.675 120.190 118.600 -0.141 0.000 2.355 25 c HA 0.743 5.277 4.570 -0.326 -0.160 0.332 25 c C -0.423 173.508 174.090 -0.266 0.000 1.255 25 c CA -1.333 54.846 56.329 -0.250 0.000 1.792 25 c CB 0.917 43.342 42.510 -0.143 0.000 2.300 25 c HN 0.232 8.496 8.230 0.057 0.000 0.515 26 R N 4.960 125.272 120.500 -0.313 0.000 2.670 26 R HA 0.399 4.674 4.340 -0.108 0.000 0.289 26 R C -0.861 175.342 176.300 -0.162 0.000 0.965 26 R CA -1.659 54.320 56.100 -0.201 0.000 0.899 26 R CB 3.445 33.607 30.300 -0.230 0.000 1.173 26 R HN 0.811 8.884 8.270 -0.327 0.000 0.456 27 R N 2.194 122.620 120.500 -0.124 0.000 2.707 27 R HA -0.161 4.073 4.340 -0.178 0.000 0.270 27 R C -0.018 176.172 176.300 -0.184 0.000 1.083 27 R CA 1.157 57.165 56.100 -0.154 0.000 1.182 27 R CB 0.374 30.603 30.300 -0.118 0.000 1.084 27 R HN 0.448 8.668 8.270 -0.084 0.000 0.528 28 D N 0.394 120.600 120.400 -0.323 0.000 2.091 28 D HA -0.115 4.373 4.640 -0.253 0.000 0.199 28 D C -0.220 175.894 176.300 -0.310 0.000 0.980 28 D CA 2.750 56.486 54.000 -0.439 0.000 0.831 28 D CB 0.768 41.065 40.800 -0.839 0.000 0.987 28 D HN 0.117 8.270 8.370 -0.363 0.000 0.460 29 F N -8.158 111.795 119.950 0.004 0.000 2.713 29 F HA 0.369 4.897 4.527 0.002 0.000 0.311 29 F C -3.090 172.715 175.800 0.008 0.000 1.141 29 F CA -4.261 53.741 58.000 0.004 0.000 0.939 29 F CB -0.628 38.375 39.000 0.005 0.000 1.325 29 F HN -0.946 6.909 8.300 -0.741 0.000 0.453 30 P HA -0.172 4.327 4.420 0.132 0.000 0.250 30 P C -0.820 176.616 177.300 0.227 0.000 1.198 30 P CA 1.199 64.410 63.100 0.186 0.000 1.118 30 P CB -1.346 30.421 31.700 0.112 0.000 1.208 31 G N 3.044 111.975 108.800 0.219 0.000 2.189 31 G HA2 -0.266 3.780 3.960 0.143 0.000 0.113 31 G HA3 -0.266 3.811 3.960 0.195 0.000 0.113 31 G C -0.855 174.216 174.900 0.284 0.000 1.038 31 G CA -0.336 44.891 45.100 0.211 0.000 0.704 31 G HN -0.082 8.305 8.290 0.163 0.000 0.490 32 S N -2.051 113.751 115.700 0.170 0.000 2.681 32 S HA 0.315 4.883 4.470 0.162 0.000 0.299 32 S C -0.415 174.187 174.600 0.003 0.000 1.113 32 S CA -1.899 56.305 58.200 0.008 0.000 1.013 32 S CB 1.932 64.829 63.200 -0.504 0.000 1.076 32 S HN -0.711 7.665 8.310 0.110 0.000 0.534 33 I N 3.164 123.769 120.570 0.059 0.000 3.883 33 I HA 0.277 4.430 4.170 -0.030 0.000 0.305 33 I C -1.624 174.573 176.117 0.133 0.000 1.247 33 I CA 0.167 61.538 61.300 0.118 0.000 1.350 33 I CB 1.504 39.698 38.000 0.324 0.000 1.194 33 I HN 0.395 8.645 8.210 0.066 0.000 0.441 34 F N -2.214 117.637 119.950 -0.165 0.000 2.507 34 F HA 0.234 4.669 4.527 -0.153 0.000 0.327 34 F C -1.159 174.516 175.800 -0.209 0.000 1.068 34 F CA -0.812 57.092 58.000 -0.160 0.000 0.965 34 F CB 2.935 41.871 39.000 -0.107 0.000 1.192 34 F HN -0.865 7.572 8.300 0.228 0.000 0.476 35 G N -0.929 107.832 108.800 -0.064 0.000 2.976 35 G HA2 0.682 4.771 3.960 -0.131 0.000 0.276 35 G HA3 0.682 4.763 3.960 -0.161 -0.218 0.276 35 G C -2.053 172.785 174.900 -0.103 0.000 1.207 35 G CA -0.331 44.697 45.100 -0.120 0.000 0.803 35 G HN 0.277 8.398 8.290 -0.114 0.101 0.572 36 T N 0.358 114.830 114.554 -0.137 0.000 2.883 36 T HA 0.565 4.984 4.350 -0.102 -0.131 0.296 36 T C -2.119 172.470 174.700 -0.186 0.000 1.117 36 T CA -1.250 60.772 62.100 -0.130 0.000 1.006 36 T CB 3.834 72.638 68.868 -0.107 0.000 1.191 36 T HN 0.088 8.231 8.240 -0.162 0.000 0.508 37 c N 3.972 122.471 118.600 -0.168 0.000 2.307 37 c HA 0.634 5.216 4.570 -0.252 -0.163 0.340 37 c C -1.384 172.593 174.090 -0.188 0.000 1.275 37 c CA -1.684 54.527 56.329 -0.196 0.000 1.811 37 c CB -0.374 42.045 42.510 -0.151 0.000 2.372 37 c HN 0.187 8.337 8.230 -0.133 0.000 0.531 38 S N 6.598 122.136 115.700 -0.270 0.000 2.570 38 S HA 0.435 4.896 4.470 -0.016 0.000 0.286 38 S C -1.814 172.853 174.600 0.113 0.000 1.099 38 S CA -0.726 57.396 58.200 -0.130 0.000 0.913 38 S CB 4.073 67.124 63.200 -0.248 0.000 1.085 38 S HN 0.984 9.001 8.310 -0.488 0.000 0.480 39 R N 1.672 122.287 120.500 0.191 0.000 2.449 39 R HA 0.018 4.176 4.340 -0.499 -0.118 0.296 39 R C 1.067 177.442 176.300 0.124 0.000 1.047 39 R CA 0.473 56.504 56.100 -0.115 0.000 1.018 39 R CB -0.268 29.860 30.300 -0.286 0.000 0.962 39 R HN 0.489 8.856 8.270 0.161 0.000 0.428 40 R N 4.013 124.539 120.500 0.044 0.000 4.792 40 R HA -0.053 4.156 4.340 -0.219 0.000 0.205 40 R C -0.591 175.622 176.300 -0.144 0.000 1.875 40 R CA -0.688 55.324 56.100 -0.148 0.000 1.588 40 R CB -1.985 28.123 30.300 -0.321 0.000 1.401 40 R HN -0.003 8.196 8.270 -0.119 0.000 0.834 41 N N 1.889 120.528 118.700 -0.103 0.000 2.482 41 N HA -0.066 4.636 4.740 -0.064 0.000 0.242 41 N C -1.002 174.464 175.510 -0.073 0.000 1.100 41 N CA -0.004 52.999 53.050 -0.079 0.000 0.946 41 N CB -0.142 38.298 38.487 -0.078 0.000 1.227 41 N HN -0.386 7.878 8.380 -0.061 0.080 0.508 42 F N 0.000 119.881 119.950 -0.115 0.000 2.286 42 F HA 0.000 4.472 4.527 -0.091 0.000 0.279 42 F CA 0.000 57.942 58.000 -0.097 0.000 1.383 42 F CB 0.000 38.932 39.000 -0.114 0.000 1.145 42 F HN 0.000 8.379 8.300 0.132 0.000 0.574