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 1yym_1_S DATA FIRST_RESID 1002 DATA SEQUENCE NLHFcQLRcK SLGLLGKCAG SFcAc 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 1002 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 1002 N C 0.000 175.585 175.510 0.125 0.000 1.280 1002 N CA 0.000 53.162 53.050 0.187 0.000 0.885 1002 N CB 0.000 38.802 38.487 0.525 0.000 1.341 1003 L N 1.893 123.150 121.223 0.057 0.000 2.127 1003 L HA -0.126 4.214 4.340 0.001 0.000 0.211 1003 L C 2.188 179.067 176.870 0.015 0.000 1.089 1003 L CA 2.179 57.041 54.840 0.037 0.000 0.757 1003 L CB -0.568 41.506 42.059 0.025 0.000 0.899 1003 L HN 0.683 8.913 8.230 -0.000 0.000 0.434 1004 H N -1.540 117.442 119.070 -0.146 0.000 2.326 1004 H HA -0.142 4.414 4.556 0.000 0.000 0.301 1004 H C 1.865 177.087 175.328 -0.178 0.000 1.081 1004 H CA 2.092 58.003 56.048 -0.227 0.000 1.334 1004 H CB -0.283 29.235 29.762 -0.407 0.000 1.385 1004 H HN 0.322 8.602 8.280 -0.000 0.000 0.504 1005 F N -0.431 119.471 119.950 -0.081 0.000 2.171 1005 F HA -0.153 4.375 4.527 0.000 0.000 0.300 1005 F C 3.017 178.754 175.800 -0.105 0.000 1.090 1005 F CA 1.070 58.999 58.000 -0.119 0.000 1.293 1005 F CB -1.270 37.719 39.000 -0.019 0.000 1.013 1005 F HN 0.358 8.658 8.300 -0.000 0.000 0.486 1006 c N 0.237 118.905 118.600 0.114 0.000 2.422 1006 c HA -0.173 4.397 4.570 0.001 0.000 0.279 1006 c C 2.701 176.794 174.090 0.006 0.000 1.305 1006 c CA 1.123 57.491 56.329 0.065 0.000 1.757 1006 c CB -1.196 41.354 42.510 0.066 0.000 1.962 1006 c HN 0.520 8.750 8.230 -0.000 0.000 0.499 1007 Q N -0.055 119.713 119.800 -0.053 0.000 2.049 1007 Q HA -0.071 4.270 4.340 0.001 0.000 0.198 1007 Q C 2.271 178.214 176.000 -0.095 0.000 0.971 1007 Q CA 1.431 57.190 55.803 -0.074 0.000 0.833 1007 Q CB -0.193 28.489 28.738 -0.094 0.000 0.896 1007 Q HN 0.658 8.928 8.270 -0.000 0.000 0.434 1008 L N 0.327 121.449 121.223 -0.170 0.000 1.989 1008 L HA -0.221 4.119 4.340 0.001 0.000 0.211 1008 L C 2.550 179.401 176.870 -0.032 0.000 1.071 1008 L CA 1.416 56.187 54.840 -0.115 0.000 0.749 1008 L CB -0.425 41.562 42.059 -0.119 0.000 0.890 1008 L HN 0.180 8.410 8.230 -0.000 0.000 0.431 1009 R N -0.943 119.556 120.500 -0.002 0.000 2.096 1009 R HA -0.133 4.208 4.340 0.001 0.000 0.235 1009 R C 2.306 178.610 176.300 0.007 0.000 1.127 1009 R CA 1.575 57.682 56.100 0.013 0.000 0.968 1009 R CB -0.732 29.586 30.300 0.030 0.000 0.861 1009 R HN 0.417 8.687 8.270 -0.000 0.000 0.440 1010 c N 0.760 119.363 118.600 0.005 0.000 2.432 1010 c HA -0.017 4.554 4.570 0.001 0.000 0.282 1010 c C 2.447 176.537 174.090 0.000 0.000 1.388 1010 c CA 0.305 56.637 56.329 0.005 0.000 1.777 1010 c CB -0.634 41.881 42.510 0.007 0.000 1.882 1010 c HN 0.448 8.678 8.230 -0.000 0.000 0.520 1011 K N 1.085 121.482 120.400 -0.006 0.000 2.147 1011 K HA -0.131 4.189 4.320 0.001 0.000 0.205 1011 K C 2.026 178.625 176.600 -0.001 0.000 1.049 1011 K CA 1.347 57.631 56.287 -0.006 0.000 0.936 1011 K CB -0.084 32.409 32.500 -0.012 0.000 0.722 1011 K HN 0.391 8.641 8.250 -0.000 0.000 0.446 1012 S N 0.812 116.513 115.700 0.000 0.000 2.442 1012 S HA -0.057 4.413 4.470 0.001 0.000 0.236 1012 S C 1.380 175.982 174.600 0.002 0.000 1.007 1012 S CA 0.797 58.998 58.200 0.002 0.000 0.965 1012 S CB -0.013 63.189 63.200 0.004 0.000 0.773 1012 S HN 0.288 8.598 8.310 -0.000 0.000 0.504 1013 L N 0.368 121.593 121.223 0.002 0.000 2.607 1013 L HA 0.279 4.619 4.340 0.001 0.000 0.228 1013 L C 1.485 178.356 176.870 0.002 0.000 1.123 1013 L CA 0.167 55.009 54.840 0.002 0.000 0.890 1013 L CB -0.326 41.735 42.059 0.003 0.000 1.103 1013 L HN 0.425 8.655 8.230 -0.000 0.000 0.468 1014 G N 0.888 109.689 108.800 0.002 0.000 2.160 1014 G HA2 -0.260 3.700 3.960 0.001 0.000 0.251 1014 G HA3 -0.260 3.700 3.960 0.001 0.000 0.251 1014 G C -0.014 174.887 174.900 0.002 0.000 1.008 1014 G CA 0.335 45.436 45.100 0.002 0.000 0.724 1014 G HN 0.275 8.565 8.290 -0.000 0.000 0.514 1015 L N -1.284 119.940 121.223 0.002 0.000 2.235 1015 L HA 0.741 5.082 4.340 0.001 0.000 0.260 1015 L C 0.775 177.647 176.870 0.002 0.000 1.025 1015 L CA -1.474 53.368 54.840 0.003 0.000 0.836 1015 L CB 1.374 43.435 42.059 0.004 0.000 1.395 1015 L HN -0.029 8.201 8.230 -0.000 0.000 0.443 1016 L N 0.143 121.368 121.223 0.004 0.000 2.360 1016 L HA 0.659 4.999 4.340 0.001 0.000 0.271 1016 L C 0.323 177.197 176.870 0.007 0.000 1.057 1016 L CA -0.510 54.333 54.840 0.004 0.000 0.803 1016 L CB 1.300 43.363 42.059 0.006 0.000 1.207 1016 L HN 0.631 8.861 8.230 -0.000 0.000 0.445 1017 G N 1.331 110.135 108.800 0.007 0.000 2.432 1017 G HA2 0.717 4.677 3.960 0.001 0.000 0.331 1017 G HA3 0.717 4.677 3.960 0.001 0.000 0.331 1017 G C -1.315 173.596 174.900 0.019 0.000 1.170 1017 G CA -0.447 44.661 45.100 0.014 0.000 0.943 1017 G HN 0.689 8.979 8.290 -0.000 0.000 0.483 1018 K N -0.546 119.871 120.400 0.028 0.000 2.575 1018 K HA 0.493 4.813 4.320 0.001 0.000 0.279 1018 K C -1.395 175.231 176.600 0.044 0.000 0.969 1018 K CA -0.801 55.505 56.287 0.030 0.000 0.868 1018 K CB 1.154 33.669 32.500 0.026 0.000 1.457 1018 K HN 0.415 8.665 8.250 -0.000 0.000 0.426 1019 C N 1.247 120.573 119.300 0.043 0.000 2.527 1019 C HA 0.662 5.122 4.460 0.001 0.000 0.396 1019 C C 0.312 175.341 174.990 0.064 0.000 1.289 1019 C CA -0.057 58.994 59.018 0.054 0.000 2.047 1019 C CB 0.091 27.855 27.740 0.040 0.000 2.568 1019 C HN 0.752 8.982 8.230 -0.000 0.000 0.573 1020 A N 3.608 126.488 122.820 0.099 0.000 2.842 1020 A HA 0.659 4.979 4.320 0.001 0.000 0.339 1020 A C 0.621 178.306 177.584 0.168 0.000 1.177 1020 A CA 0.510 52.619 52.037 0.118 0.000 0.797 1020 A CB -0.396 18.679 19.000 0.126 0.000 1.094 1020 A HN 1.971 10.121 8.150 -0.000 0.000 0.474 1021 G N 1.038 109.896 108.800 0.097 0.000 2.523 1021 G HA2 -0.247 3.714 3.960 0.001 0.000 0.271 1021 G HA3 -0.247 3.714 3.960 0.001 0.000 0.271 1021 G C 1.070 175.956 174.900 -0.024 0.000 1.146 1021 G CA 0.466 45.604 45.100 0.064 0.000 0.961 1021 G HN 1.135 9.425 8.290 -0.000 0.000 0.549 1022 S N 0.861 116.446 115.700 -0.191 0.000 2.556 1022 S HA 0.513 4.984 4.470 0.001 0.000 0.216 1022 S C 0.225 174.557 174.600 -0.447 0.000 0.970 1022 S CA 0.180 58.171 58.200 -0.349 0.000 0.912 1022 S CB -0.105 62.807 63.200 -0.480 0.000 0.790 1022 S HN 0.372 8.682 8.310 -0.000 0.000 0.504 1023 F N 0.223 120.185 119.950 0.018 0.000 2.497 1023 F HA 0.476 5.003 4.527 0.000 0.000 0.331 1023 F C 0.544 176.357 175.800 0.021 0.000 1.060 1023 F CA -1.413 56.597 58.000 0.017 0.000 0.989 1023 F CB 0.432 39.439 39.000 0.011 0.000 1.245 1023 F HN -0.122 8.178 8.300 -0.000 0.000 0.486 1024 c N 2.388 121.127 118.600 0.232 0.000 2.307 1024 c HA 0.863 5.433 4.570 0.001 0.000 0.340 1024 c C -0.102 174.053 174.090 0.110 0.000 1.275 1024 c CA -0.352 56.058 56.329 0.135 0.000 1.811 1024 c CB -1.323 41.251 42.510 0.105 0.000 2.372 1024 c HN 0.818 9.048 8.230 -0.000 0.000 0.531 1025 A N 5.602 128.470 122.820 0.080 0.000 2.355 1025 A HA 0.775 5.095 4.320 0.001 0.000 0.317 1025 A C -0.229 177.377 177.584 0.035 0.000 1.094 1025 A CA -0.390 51.678 52.037 0.051 0.000 0.764 1025 A CB 0.627 19.655 19.000 0.048 0.000 1.230 1025 A HN 0.995 9.145 8.150 -0.000 0.000 0.448 1026 c N 0.000 118.614 118.600 0.023 0.000 0.000 1026 c HA 0.000 4.570 4.570 0.001 0.000 0.000 1026 c CA 0.000 56.339 56.329 0.016 0.000 0.000 1026 c CB 0.000 42.517 42.510 0.012 0.000 0.000 1026 c HN 0.000 8.230 8.230 -0.000 0.000 0.000