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 2gdl_1_A DATA FIRST_RESID 1 DATA SEQUENCE LVQRGRFGRF LRKIRRFRPK VTITIQGSAR F 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 L HA 0.000 4.347 4.340 0.011 0.000 0.249 1 L C 0.000 176.874 176.870 0.007 0.000 1.165 1 L CA 0.000 54.846 54.840 0.009 0.000 0.813 1 L CB 0.000 42.066 42.059 0.012 0.000 0.961 2 V N 3.098 123.019 119.914 0.011 0.000 3.727 2 V HA 0.326 4.445 4.120 -0.001 0.000 0.519 2 V C -1.746 174.358 176.094 0.016 0.000 1.676 2 V CA 0.144 62.447 62.300 0.006 0.000 2.301 2 V CB -0.134 31.689 31.823 -0.001 0.000 1.103 2 V HN 0.034 8.235 8.190 0.018 0.000 0.623 3 Q N 0.494 120.313 119.800 0.033 0.000 2.647 3 Q HA 0.306 4.688 4.340 0.069 0.000 0.283 3 Q C -2.029 174.022 176.000 0.086 0.000 0.943 3 Q CA -0.779 55.066 55.803 0.069 0.000 0.813 3 Q CB 1.758 30.545 28.738 0.082 0.000 1.477 3 Q HN -0.384 7.903 8.270 0.029 0.000 0.393 4 R N -0.215 120.374 120.500 0.148 0.000 2.856 4 R HA 0.369 4.758 4.340 0.081 0.000 0.258 4 R C 0.752 177.116 176.300 0.107 0.000 1.066 4 R CA -1.288 54.888 56.100 0.127 0.000 1.045 4 R CB 1.193 31.594 30.300 0.168 0.000 1.178 4 R HN 0.549 8.957 8.270 0.230 0.000 0.499 5 G N 0.812 109.642 108.800 0.050 0.000 2.422 5 G HA2 -0.274 3.709 3.960 0.038 0.000 0.218 5 G HA3 -0.274 3.691 3.960 0.009 0.000 0.218 5 G C 1.390 176.268 174.900 -0.036 0.000 1.146 5 G CA 2.091 47.203 45.100 0.021 0.000 0.769 5 G HN 0.198 8.513 8.290 0.041 0.000 0.547 6 R N -1.655 118.767 120.500 -0.129 0.000 2.120 6 R HA -0.237 3.844 4.340 -0.431 0.000 0.234 6 R C 0.193 176.064 176.300 -0.716 0.000 1.123 6 R CA 1.715 57.534 56.100 -0.469 0.000 0.975 6 R CB -0.335 29.600 30.300 -0.609 0.000 0.866 6 R HN 0.250 8.479 8.270 -0.058 0.007 0.446 7 F N -5.704 114.244 119.950 -0.002 0.000 2.678 7 F HA 0.118 4.694 4.527 0.082 0.000 0.305 7 F C 0.471 176.306 175.800 0.059 0.000 1.090 7 F CA 0.262 58.287 58.000 0.041 0.000 1.272 7 F CB 1.024 40.033 39.000 0.015 0.000 1.060 7 F HN -0.655 7.624 8.300 0.157 0.115 0.576 8 G N -1.112 107.768 108.800 0.134 0.000 2.796 8 G HA2 0.010 4.038 3.960 0.112 0.000 0.210 8 G HA3 0.010 4.021 3.960 0.085 0.000 0.210 8 G C -0.915 174.034 174.900 0.082 0.000 1.146 8 G CA 0.225 45.387 45.100 0.103 0.000 0.779 8 G HN 0.163 8.374 8.290 0.091 0.134 0.535 9 R N -3.150 117.400 120.500 0.083 0.000 2.672 9 R HA 0.153 4.534 4.340 0.067 0.000 0.228 9 R C -1.742 174.637 176.300 0.131 0.000 1.501 9 R CA -0.525 55.624 56.100 0.081 0.000 1.514 9 R CB -0.026 30.310 30.300 0.061 0.000 1.489 9 R HN -0.551 7.763 8.270 0.074 0.000 0.747 10 F N 1.836 121.743 119.950 -0.071 0.000 2.593 10 F HA 0.096 4.576 4.527 -0.078 0.000 0.336 10 F C -1.053 174.705 175.800 -0.070 0.000 1.491 10 F CA -1.022 56.918 58.000 -0.100 0.000 1.114 10 F CB 0.453 39.327 39.000 -0.211 0.000 1.468 10 F HN -0.317 8.073 8.300 0.149 0.000 0.579 11 L N -1.555 119.540 121.223 -0.213 0.000 3.512 11 L HA -0.332 3.928 4.340 -0.133 0.000 0.446 11 L C -0.943 175.876 176.870 -0.084 0.000 1.290 11 L CA 0.950 55.667 54.840 -0.204 0.000 0.871 11 L CB -1.722 40.118 42.059 -0.364 0.000 1.767 11 L HN 0.094 8.257 8.230 -0.112 0.000 0.855 12 R N -1.230 119.264 120.500 -0.010 0.000 4.126 12 R HA 0.033 4.390 4.340 0.027 0.000 0.128 12 R C 0.082 176.403 176.300 0.034 0.000 0.687 12 R CA 0.217 56.338 56.100 0.035 0.000 1.049 12 R CB 1.147 31.502 30.300 0.092 0.000 1.559 12 R HN -0.016 8.253 8.270 -0.003 0.000 0.455 13 K N -0.594 119.830 120.400 0.040 0.000 3.010 13 K HA 0.187 4.525 4.320 0.029 0.000 0.211 13 K C -0.568 176.050 176.600 0.030 0.000 1.146 13 K CA 0.459 56.767 56.287 0.035 0.000 1.070 13 K CB 1.110 33.635 32.500 0.043 0.000 0.908 13 K HN -0.140 8.138 8.250 0.047 0.000 0.463 14 I N -3.553 117.031 120.570 0.024 0.000 4.392 14 I HA 0.144 4.333 4.170 0.032 0.000 0.284 14 I C -1.280 174.851 176.117 0.024 0.000 1.085 14 I CA 1.028 62.344 61.300 0.027 0.000 1.396 14 I CB 1.139 39.158 38.000 0.031 0.000 1.980 14 I HN -0.483 7.675 8.210 0.017 0.062 0.468 15 R N -0.128 120.376 120.500 0.007 0.000 2.921 15 R HA -0.433 3.891 4.340 -0.027 0.000 0.193 15 R C -0.106 176.226 176.300 0.054 0.000 0.860 15 R CA 1.965 58.070 56.100 0.009 0.000 1.474 15 R CB -1.280 29.023 30.300 0.006 0.000 0.643 15 R HN -0.043 8.223 8.270 -0.007 0.000 0.634 16 R N -0.630 119.912 120.500 0.069 0.000 3.188 16 R HA -0.453 3.926 4.340 0.065 0.000 0.247 16 R C -1.871 174.494 176.300 0.108 0.000 0.918 16 R CA 0.191 56.333 56.100 0.070 0.000 0.629 16 R CB -1.261 29.065 30.300 0.043 0.000 1.087 16 R HN -0.126 8.180 8.270 0.060 0.000 0.462 17 F N -0.881 119.051 119.950 -0.030 0.000 2.435 17 F HA -0.025 4.476 4.527 -0.042 0.000 0.316 17 F C 1.253 177.039 175.800 -0.024 0.000 1.220 17 F CA -1.304 56.675 58.000 -0.035 0.000 1.241 17 F CB 1.242 40.218 39.000 -0.039 0.000 1.234 17 F HN -0.398 8.042 8.300 0.235 0.000 0.569 18 R N 2.686 122.707 120.500 -0.797 0.000 2.115 18 R HA -0.260 3.901 4.340 -0.299 0.000 0.239 18 R C -0.897 175.210 176.300 -0.322 0.000 1.133 18 R CA 3.560 59.349 56.100 -0.517 0.000 0.935 18 R CB -2.010 27.947 30.300 -0.571 0.000 0.853 18 R HN 0.480 7.846 8.270 -1.506 0.000 0.433 19 P HA -0.018 4.339 4.420 -0.104 0.000 0.234 19 P C -1.418 175.862 177.300 -0.033 0.000 1.167 19 P CA -0.182 62.851 63.100 -0.113 0.000 0.763 19 P CB 0.022 31.689 31.700 -0.054 0.000 0.835 20 K N -4.158 116.241 120.400 -0.003 0.000 6.320 20 K HA -0.378 4.015 4.320 0.053 -0.042 0.744 20 K C -1.085 175.552 176.600 0.062 0.000 1.766 20 K CA -0.031 56.278 56.287 0.036 0.000 1.669 20 K CB -1.317 31.190 32.500 0.012 0.000 2.014 20 K HN -0.105 7.951 8.250 -0.022 0.181 0.322 21 V N 2.179 122.146 119.914 0.090 0.000 3.240 21 V HA 0.029 4.185 4.120 0.061 0.000 0.218 21 V C 1.419 177.544 176.094 0.051 0.000 1.190 21 V CA 1.938 64.282 62.300 0.074 0.000 1.280 21 V CB 0.526 32.406 31.823 0.095 0.000 1.244 21 V HN 0.268 8.525 8.190 0.111 0.000 0.512 22 T N 3.237 117.818 114.554 0.045 0.000 2.942 22 T HA -0.213 4.153 4.350 0.027 0.000 0.265 22 T C 1.970 176.692 174.700 0.037 0.000 1.062 22 T CA 4.101 66.220 62.100 0.031 0.000 1.139 22 T CB -0.096 68.783 68.868 0.018 0.000 0.883 22 T HN -0.370 7.901 8.240 0.051 0.000 0.468 23 I N 1.141 121.738 120.570 0.046 0.000 2.300 23 I HA -0.370 3.829 4.170 0.048 0.000 0.252 23 I C 0.828 176.980 176.117 0.059 0.000 1.119 23 I CA 2.882 64.213 61.300 0.052 0.000 1.384 23 I CB -0.355 37.678 38.000 0.055 0.000 1.062 23 I HN 0.344 8.585 8.210 0.051 0.000 0.426 24 T N 1.321 115.906 114.554 0.053 0.000 2.777 24 T HA -0.318 4.072 4.350 0.068 0.000 0.266 24 T C 2.315 177.047 174.700 0.053 0.000 1.040 24 T CA 4.934 67.067 62.100 0.055 0.000 1.141 24 T CB -0.768 68.126 68.868 0.043 0.000 0.868 24 T HN -0.686 7.473 8.240 0.049 0.110 0.444 25 I N 2.011 122.605 120.570 0.039 0.000 2.163 25 I HA -0.565 3.622 4.170 0.029 0.000 0.243 25 I C 1.672 177.805 176.117 0.028 0.000 1.085 25 I CA 3.971 65.289 61.300 0.030 0.000 1.347 25 I CB -0.508 37.505 38.000 0.021 0.000 1.044 25 I HN -0.779 7.359 8.210 0.037 0.094 0.408 26 Q N -1.338 118.479 119.800 0.029 0.000 2.096 26 Q HA -0.381 3.956 4.340 -0.004 0.000 0.204 26 Q C 2.807 178.822 176.000 0.025 0.000 0.982 26 Q CA 3.525 59.337 55.803 0.015 0.000 0.850 26 Q CB -0.316 28.434 28.738 0.020 0.000 0.901 26 Q HN 0.301 8.591 8.270 0.033 0.000 0.422 27 G N -1.563 107.291 108.800 0.090 0.000 2.432 27 G HA2 -0.331 3.795 3.960 0.277 0.000 0.219 27 G HA3 -0.331 3.770 3.960 0.235 0.000 0.219 27 G C 1.379 176.382 174.900 0.172 0.000 1.135 27 G CA 1.819 47.042 45.100 0.204 0.000 0.767 27 G HN 0.535 8.686 8.290 0.086 0.190 0.550 28 S N 2.179 117.934 115.700 0.091 0.000 2.355 28 S HA -0.232 4.393 4.470 0.100 -0.095 0.222 28 S C 1.777 176.394 174.600 0.029 0.000 1.031 28 S CA 2.738 60.980 58.200 0.070 0.000 0.993 28 S CB -0.095 63.131 63.200 0.044 0.000 0.859 28 S HN 0.029 8.176 8.310 0.071 0.206 0.453 29 A N 0.619 123.434 122.820 -0.009 0.000 1.858 29 A HA -0.217 4.084 4.320 -0.030 0.000 0.216 29 A C 1.675 179.187 177.584 -0.121 0.000 1.190 29 A CA 1.899 53.907 52.037 -0.048 0.000 0.617 29 A CB -0.031 18.940 19.000 -0.048 0.000 0.827 29 A HN -0.471 7.679 8.150 -0.001 0.000 0.443 30 R N -1.280 119.085 120.500 -0.224 0.000 2.073 30 R HA -0.158 3.942 4.340 -0.399 0.000 0.234 30 R C 0.287 176.185 176.300 -0.670 0.000 1.134 30 R CA 1.841 57.620 56.100 -0.535 0.000 0.952 30 R CB 0.504 30.318 30.300 -0.811 0.000 0.850 30 R HN -0.039 8.136 8.270 -0.159 0.000 0.433 31 F N 0.000 119.953 119.950 0.004 0.000 2.286 31 F HA 0.000 4.529 4.527 0.003 0.000 0.279 31 F CA 0.000 58.002 58.000 0.004 0.000 1.383 31 F CB 0.000 39.002 39.000 0.003 0.000 1.145 31 F HN 0.000 8.122 8.300 -0.098 0.119 0.574