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 1yyl_1_S DATA FIRST_RESID 1002 DATA SEQUENCE NLHFcQLRcK SLGLLGKCAG SXcAc 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 nan 4.740 nan 0.000 0.220 1002 N C 0.000 175.587 175.510 0.129 0.000 1.280 1002 N CA 0.000 53.080 53.050 0.051 0.000 0.885 1002 N CB 0.000 38.379 38.487 -0.180 0.000 1.341 1003 L N 1.591 122.770 121.223 -0.073 0.000 2.263 1003 L HA -0.213 4.126 4.340 -0.000 0.000 0.216 1003 L C 1.677 178.465 176.870 -0.137 0.000 1.111 1003 L CA 1.901 56.639 54.840 -0.171 0.000 0.773 1003 L CB 0.046 41.931 42.059 -0.289 0.000 0.906 1003 L HN 0.442 nan 8.230 nan 0.000 0.439 1004 H N -1.625 117.439 119.070 -0.010 0.000 2.284 1004 H HA -0.076 4.480 4.556 -0.000 0.000 0.304 1004 H C 1.862 177.346 175.328 0.259 0.000 1.069 1004 H CA 1.478 57.576 56.048 0.084 0.000 1.327 1004 H CB -0.925 28.862 29.762 0.041 0.000 1.387 1004 H HN 0.177 nan 8.280 nan 0.000 0.498 1005 F N 0.420 120.497 119.950 0.212 0.000 2.234 1005 F HA -0.136 4.390 4.527 -0.000 0.000 0.299 1005 F C 2.682 178.521 175.800 0.065 0.000 1.087 1005 F CA 0.248 58.306 58.000 0.097 0.000 1.340 1005 F CB -1.200 37.842 39.000 0.070 0.000 1.031 1005 F HN 0.335 nan 8.300 nan 0.000 0.500 1006 c N 0.449 119.204 118.600 0.257 0.000 2.432 1006 c HA -0.183 4.387 4.570 -0.000 0.000 0.277 1006 c C 2.719 176.866 174.090 0.095 0.000 1.249 1006 c CA 1.106 57.515 56.329 0.133 0.000 1.725 1006 c CB -1.186 41.370 42.510 0.077 0.000 2.028 1006 c HN 0.497 nan 8.230 nan 0.000 0.477 1007 Q N -0.122 119.733 119.800 0.091 0.000 2.291 1007 Q HA -0.084 4.256 4.340 -0.000 0.000 0.206 1007 Q C 2.117 178.157 176.000 0.067 0.000 0.976 1007 Q CA 1.263 57.102 55.803 0.061 0.000 0.875 1007 Q CB -0.091 28.676 28.738 0.048 0.000 0.927 1007 Q HN 0.701 nan 8.270 nan 0.000 0.450 1008 L N -0.420 120.860 121.223 0.095 0.000 2.102 1008 L HA -0.070 4.270 4.340 -0.000 0.000 0.202 1008 L C 2.376 179.268 176.870 0.036 0.000 1.076 1008 L CA 0.821 55.698 54.840 0.060 0.000 0.761 1008 L CB -0.213 41.879 42.059 0.054 0.000 0.921 1008 L HN 0.112 nan 8.230 nan 0.000 0.444 1009 R N -0.829 119.700 120.500 0.048 0.000 2.075 1009 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 1009 R C 2.306 178.622 176.300 0.027 0.000 1.126 1009 R CA 1.421 57.539 56.100 0.031 0.000 0.963 1009 R CB -0.586 29.740 30.300 0.044 0.000 0.858 1009 R HN 0.368 nan 8.270 nan 0.000 0.435 1010 c N 0.944 119.564 118.600 0.034 0.000 2.432 1010 c HA -0.020 4.550 4.570 -0.000 0.000 0.282 1010 c C 2.449 176.550 174.090 0.018 0.000 1.388 1010 c CA 0.330 56.673 56.329 0.024 0.000 1.777 1010 c CB -0.643 41.881 42.510 0.024 0.000 1.882 1010 c HN 0.450 nan 8.230 nan 0.000 0.520 1011 K N 0.981 121.393 120.400 0.020 0.000 2.209 1011 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 1011 K C 1.893 178.499 176.600 0.009 0.000 1.048 1011 K CA 1.252 57.548 56.287 0.015 0.000 0.940 1011 K CB -0.063 32.447 32.500 0.016 0.000 0.729 1011 K HN 0.396 nan 8.250 nan 0.000 0.451 1012 S N 0.755 116.460 115.700 0.009 0.000 2.453 1012 S HA 0.001 4.471 4.470 -0.000 0.000 0.231 1012 S C 1.210 175.813 174.600 0.005 0.000 1.005 1012 S CA 0.486 58.689 58.200 0.005 0.000 0.949 1012 S CB 0.102 63.304 63.200 0.003 0.000 0.774 1012 S HN 0.245 nan 8.310 nan 0.000 0.510 1013 L N 0.634 121.861 121.223 0.007 0.000 2.592 1013 L HA 0.266 4.605 4.340 -0.000 0.000 0.227 1013 L C 1.547 178.421 176.870 0.006 0.000 1.127 1013 L CA 0.657 55.501 54.840 0.006 0.000 0.884 1013 L CB -1.475 40.589 42.059 0.008 0.000 1.065 1013 L HN 0.437 nan 8.230 nan 0.000 0.457 1014 G N 0.863 109.667 108.800 0.006 0.000 2.246 1014 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.273 1014 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.273 1014 G C 0.023 174.927 174.900 0.006 0.000 1.055 1014 G CA 0.506 45.610 45.100 0.005 0.000 0.851 1014 G HN 0.338 nan 8.290 nan 0.000 0.500 1015 L N -1.673 119.554 121.223 0.007 0.000 2.322 1015 L HA 0.720 5.060 4.340 -0.000 0.000 0.252 1015 L C 0.727 177.602 176.870 0.009 0.000 1.055 1015 L CA -1.458 53.386 54.840 0.007 0.000 0.849 1015 L CB 1.529 43.592 42.059 0.007 0.000 1.446 1015 L HN 0.024 nan 8.230 nan 0.000 0.416 1016 L N -0.054 121.173 121.223 0.007 0.000 2.431 1016 L HA 0.743 5.082 4.340 -0.000 0.000 0.260 1016 L C 0.251 177.125 176.870 0.008 0.000 1.098 1016 L CA -0.628 54.217 54.840 0.007 0.000 0.800 1016 L CB 1.045 43.106 42.059 0.003 0.000 1.210 1016 L HN 0.645 nan 8.230 nan 0.000 0.465 1017 G N 0.600 109.404 108.800 0.007 0.000 2.683 1017 G HA2 0.617 4.576 3.960 -0.000 0.000 0.299 1017 G HA3 0.617 4.576 3.960 -0.000 0.000 0.299 1017 G C -1.334 173.563 174.900 -0.004 0.000 1.432 1017 G CA -0.461 44.643 45.100 0.008 0.000 0.978 1017 G HN 0.537 nan 8.290 nan 0.000 0.513 1018 K N 0.544 120.941 120.400 -0.006 0.000 2.328 1018 K HA 0.757 5.077 4.320 -0.000 0.000 0.246 1018 K C -0.278 176.315 176.600 -0.012 0.000 0.955 1018 K CA -0.735 55.543 56.287 -0.015 0.000 0.817 1018 K CB 1.065 33.557 32.500 -0.013 0.000 1.208 1018 K HN 0.324 nan 8.250 nan 0.000 0.432 1019 C N 0.961 120.249 119.300 -0.020 0.000 2.649 1019 C HA 0.717 5.177 4.460 -0.000 0.000 0.377 1019 C C 0.316 175.301 174.990 -0.008 0.000 1.321 1019 C CA 0.034 59.044 59.018 -0.014 0.000 2.368 1019 C CB 0.130 27.857 27.740 -0.022 0.000 2.597 1019 C HN 0.831 nan 8.230 nan 0.000 0.678 1020 A N 2.041 124.858 122.820 -0.004 0.000 3.007 1020 A HA 0.636 4.956 4.320 -0.000 0.000 0.314 1020 A C 0.293 177.876 177.584 -0.001 0.000 1.153 1020 A CA 0.541 52.577 52.037 -0.002 0.000 0.780 1020 A CB -0.190 18.810 19.000 0.001 0.000 1.258 1020 A HN 2.247 nan 8.150 nan 0.000 0.460 1021 G N 0.934 109.732 108.800 -0.003 0.000 2.509 1021 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.256 1021 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.256 1021 G C 0.528 175.427 174.900 -0.002 0.000 1.152 1021 G CA 0.094 45.193 45.100 -0.002 0.000 0.951 1021 G HN 1.428 nan 8.290 nan 0.000 0.559 1025 A N 4.218 127.046 122.820 0.014 0.000 2.374 1025 A HA 0.951 5.271 4.320 -0.000 0.000 0.317 1025 A C -0.180 177.411 177.584 0.011 0.000 1.094 1025 A CA -0.358 51.686 52.037 0.011 0.000 0.765 1025 A CB 1.145 20.149 19.000 0.007 0.000 1.268 1025 A HN 1.276 nan 8.150 nan 0.000 0.438 1026 c N 0.000 118.607 118.600 0.011 0.000 0.000 1026 c HA 0.000 4.570 4.570 -0.000 0.000 0.000 1026 c CA 0.000 56.335 56.329 0.010 0.000 0.000 1026 c CB 0.000 42.517 42.510 0.012 0.000 0.000 1026 c HN 0.000 nan 8.230 nan 0.000 0.000