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 2qkh_1_B DATA FIRST_RESID 1 DATA SEQUENCE YAEGTFISDY SIAMDKIHQQ DFVNWLLAQK GK 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 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.899 175.900 -0.002 0.000 1.272 1 Y CA 0.000 58.096 58.100 -0.006 0.000 1.940 1 Y CB 0.000 38.452 38.460 -0.014 0.000 1.050 2 A N 1.383 124.310 122.820 0.178 0.000 2.450 2 A HA 0.398 4.717 4.320 -0.002 0.000 0.255 2 A C 0.023 177.657 177.584 0.084 0.000 1.096 2 A CA -0.425 51.670 52.037 0.098 0.000 0.778 2 A CB -0.070 18.975 19.000 0.076 0.000 1.031 2 A HN 0.691 nan 8.150 nan 0.000 0.494 3 E N 0.774 121.011 120.200 0.061 0.000 2.502 3 E HA 0.292 4.640 4.350 -0.002 0.000 0.261 3 E C 1.206 177.832 176.600 0.043 0.000 0.974 3 E CA 1.284 57.713 56.400 0.048 0.000 0.936 3 E CB 0.242 29.962 29.700 0.035 0.000 0.926 3 E HN 1.282 nan 8.360 nan 0.000 0.459 4 G N 2.499 111.323 108.800 0.040 0.000 2.157 4 G HA2 -0.279 3.679 3.960 -0.002 0.000 0.248 4 G HA3 -0.279 3.679 3.960 -0.002 0.000 0.248 4 G C 0.330 175.261 174.900 0.051 0.000 0.979 4 G CA 0.341 45.465 45.100 0.040 0.000 0.650 4 G HN 0.665 nan 8.290 nan 0.000 0.529 5 T N -2.558 112.026 114.554 0.051 0.000 2.943 5 T HA 0.624 4.973 4.350 -0.002 0.000 0.284 5 T C 1.080 175.824 174.700 0.074 0.000 1.015 5 T CA 0.030 62.168 62.100 0.064 0.000 1.042 5 T CB 1.842 70.738 68.868 0.046 0.000 1.055 5 T HN 0.851 nan 8.240 nan 0.000 0.500 6 F N 1.434 121.366 119.950 -0.030 0.000 2.095 6 F HA -0.016 4.510 4.527 -0.002 0.000 0.298 6 F C 1.929 177.697 175.800 -0.054 0.000 1.104 6 F CA 1.245 59.229 58.000 -0.027 0.000 1.232 6 F CB -0.436 38.541 39.000 -0.038 0.000 0.987 6 F HN 0.651 nan 8.300 nan 0.000 0.475 7 I N -0.784 119.543 120.570 -0.406 0.000 2.361 7 I HA -0.272 3.897 4.170 -0.002 0.000 0.251 7 I C 2.577 178.332 176.117 -0.603 0.000 1.133 7 I CA 1.522 62.395 61.300 -0.711 0.000 1.413 7 I CB -0.415 37.169 38.000 -0.692 0.000 1.073 7 I HN 0.356 nan 8.210 nan 0.000 0.424 8 S N 0.613 116.126 115.700 -0.312 0.000 2.345 8 S HA -0.223 4.246 4.470 -0.002 0.000 0.220 8 S C 1.731 176.290 174.600 -0.068 0.000 1.031 8 S CA 1.871 60.031 58.200 -0.066 0.000 0.996 8 S CB -0.335 62.894 63.200 0.048 0.000 0.882 8 S HN 0.479 nan 8.310 nan 0.000 0.445 9 D N -0.206 120.140 120.400 -0.090 0.000 2.123 9 D HA -0.105 4.534 4.640 -0.002 0.000 0.196 9 D C 1.607 177.837 176.300 -0.118 0.000 0.992 9 D CA 1.289 55.249 54.000 -0.067 0.000 0.833 9 D CB -0.546 40.249 40.800 -0.009 0.000 0.954 9 D HN 0.617 nan 8.370 nan 0.000 0.455 10 Y N 1.496 121.563 120.300 -0.388 0.000 2.145 10 Y HA -0.240 4.309 4.550 -0.002 0.000 0.286 10 Y C 2.514 178.271 175.900 -0.238 0.000 1.145 10 Y CA 1.854 59.721 58.100 -0.388 0.000 1.148 10 Y CB -0.075 37.940 38.460 -0.741 0.000 0.981 10 Y HN -0.129 nan 8.280 nan 0.000 0.507 11 S N 0.565 116.281 115.700 0.026 0.000 2.383 11 S HA -0.213 4.256 4.470 -0.002 0.000 0.229 11 S C 1.962 176.558 174.600 -0.007 0.000 1.030 11 S CA 1.734 59.978 58.200 0.073 0.000 1.002 11 S CB -0.514 62.798 63.200 0.187 0.000 0.829 11 S HN 0.473 nan 8.310 nan 0.000 0.467 12 I N 1.616 122.169 120.570 -0.028 0.000 2.252 12 I HA -0.200 3.969 4.170 -0.002 0.000 0.245 12 I C 2.699 178.758 176.117 -0.096 0.000 1.102 12 I CA 1.057 62.334 61.300 -0.038 0.000 1.385 12 I CB -0.483 37.503 38.000 -0.023 0.000 1.064 12 I HN 0.274 nan 8.210 nan 0.000 0.414 13 A N 0.693 123.418 122.820 -0.158 0.000 1.902 13 A HA -0.199 4.120 4.320 -0.002 0.000 0.217 13 A C 2.335 179.762 177.584 -0.262 0.000 1.181 13 A CA 1.425 53.338 52.037 -0.208 0.000 0.623 13 A CB -0.410 18.429 19.000 -0.268 0.000 0.818 13 A HN 0.254 nan 8.150 nan 0.000 0.443 14 M N -0.050 119.351 119.600 -0.332 0.000 2.117 14 M HA -0.128 4.351 4.480 -0.002 0.000 0.262 14 M C 1.905 177.904 176.300 -0.501 0.000 1.065 14 M CA 1.651 56.705 55.300 -0.409 0.000 1.114 14 M CB -1.453 30.959 32.600 -0.314 0.000 1.361 14 M HN 0.616 nan 8.290 nan 0.000 0.408 15 D N 0.435 120.689 120.400 -0.244 0.000 2.144 15 D HA -0.181 4.458 4.640 -0.002 0.000 0.199 15 D C 1.759 178.016 176.300 -0.073 0.000 0.984 15 D CA 1.153 55.096 54.000 -0.094 0.000 0.834 15 D CB 0.186 40.992 40.800 0.010 0.000 0.955 15 D HN 0.361 nan 8.370 nan 0.000 0.465 16 K N 0.080 120.425 120.400 -0.091 0.000 2.063 16 K HA -0.113 4.206 4.320 -0.002 0.000 0.208 16 K C 2.404 178.976 176.600 -0.045 0.000 1.048 16 K CA 0.862 57.120 56.287 -0.049 0.000 0.928 16 K CB 0.024 32.491 32.500 -0.055 0.000 0.713 16 K HN 0.268 nan 8.250 nan 0.000 0.442 17 I N 0.118 120.617 120.570 -0.118 0.000 2.179 17 I HA -0.291 3.877 4.170 -0.002 0.000 0.242 17 I C 2.026 178.153 176.117 0.016 0.000 1.088 17 I CA 1.483 62.733 61.300 -0.084 0.000 1.357 17 I CB -0.440 37.466 38.000 -0.157 0.000 1.051 17 I HN 0.288 nan 8.210 nan 0.000 0.409 18 H N 0.285 119.363 119.070 0.013 0.000 2.352 18 H HA -0.211 4.344 4.556 -0.002 0.000 0.299 18 H C 2.356 177.725 175.328 0.068 0.000 1.097 18 H CA 1.236 57.299 56.048 0.024 0.000 1.311 18 H CB -0.050 29.708 29.762 -0.006 0.000 1.377 18 H HN 0.430 nan 8.280 nan 0.000 0.504 19 Q N 0.318 120.229 119.800 0.184 0.000 2.084 19 Q HA -0.235 4.104 4.340 -0.002 0.000 0.202 19 Q C 2.399 178.508 176.000 0.181 0.000 0.978 19 Q CA 1.527 57.439 55.803 0.181 0.000 0.844 19 Q CB -0.065 28.744 28.738 0.119 0.000 0.898 19 Q HN 0.360 nan 8.270 nan 0.000 0.426 20 Q N 1.026 120.899 119.800 0.121 0.000 2.119 20 Q HA -0.166 4.172 4.340 -0.002 0.000 0.201 20 Q C 1.275 177.351 176.000 0.127 0.000 0.972 20 Q CA 1.570 57.432 55.803 0.097 0.000 0.847 20 Q CB -0.028 28.745 28.738 0.058 0.000 0.903 20 Q HN 0.286 nan 8.270 nan 0.000 0.433 21 D N -0.521 119.974 120.400 0.158 0.000 2.123 21 D HA -0.162 4.477 4.640 -0.002 0.000 0.196 21 D C 1.473 177.925 176.300 0.254 0.000 0.992 21 D CA 0.988 55.097 54.000 0.181 0.000 0.833 21 D CB -0.375 40.533 40.800 0.180 0.000 0.954 21 D HN 0.293 nan 8.370 nan 0.000 0.455 22 F N 1.616 121.620 119.950 0.089 0.000 2.102 22 F HA -0.173 4.353 4.527 -0.001 0.000 0.298 22 F C 2.176 178.084 175.800 0.180 0.000 1.105 22 F CA 0.787 58.844 58.000 0.096 0.000 1.239 22 F CB -0.609 38.411 39.000 0.034 0.000 0.991 22 F HN -0.215 nan 8.300 nan 0.000 0.474 23 V N 1.042 120.961 119.914 0.009 0.000 2.343 23 V HA -0.338 3.781 4.120 -0.002 0.000 0.247 23 V C 2.292 178.364 176.094 -0.037 0.000 1.051 23 V CA 2.110 64.337 62.300 -0.121 0.000 1.036 23 V CB -0.929 30.872 31.823 -0.036 0.000 0.654 23 V HN 0.328 nan 8.190 nan 0.000 0.451 24 N N -0.925 117.807 118.700 0.054 0.000 2.104 24 N HA -0.240 4.499 4.740 -0.002 0.000 0.190 24 N C 1.424 176.988 175.510 0.090 0.000 1.024 24 N CA 1.867 54.955 53.050 0.063 0.000 0.853 24 N CB -0.509 38.033 38.487 0.091 0.000 1.008 24 N HN 0.741 nan 8.380 nan 0.000 0.424 25 W N 1.645 122.925 121.300 -0.034 0.000 2.381 25 W HA 0.028 4.688 4.660 -0.001 0.000 0.301 25 W C 1.865 178.337 176.519 -0.078 0.000 1.205 25 W CA 0.795 58.131 57.345 -0.015 0.000 1.285 25 W CB -0.299 29.203 29.460 0.070 0.000 1.133 25 W HN -0.026 nan 8.180 nan 0.000 0.521 26 L N 0.166 121.423 121.223 0.057 0.000 2.017 26 L HA -0.267 4.072 4.340 -0.002 0.000 0.208 26 L C 2.507 179.250 176.870 -0.212 0.000 1.073 26 L CA 1.367 56.115 54.840 -0.154 0.000 0.745 26 L CB -1.125 40.785 42.059 -0.247 0.000 0.894 26 L HN 0.061 nan 8.230 nan 0.000 0.432 27 L N -0.263 120.873 121.223 -0.146 0.000 2.042 27 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 27 L C 2.761 179.536 176.870 -0.159 0.000 1.076 27 L CA 1.242 56.007 54.840 -0.125 0.000 0.749 27 L CB -0.671 41.342 42.059 -0.077 0.000 0.893 27 L HN 0.247 nan 8.230 nan 0.000 0.432 28 A N -1.119 121.584 122.820 -0.195 0.000 2.121 28 A HA -0.160 4.159 4.320 -0.002 0.000 0.218 28 A C 2.156 179.558 177.584 -0.304 0.000 1.154 28 A CA 0.871 52.777 52.037 -0.219 0.000 0.679 28 A CB -0.233 18.646 19.000 -0.202 0.000 0.795 28 A HN 0.382 nan 8.150 nan 0.000 0.458 29 Q N 0.129 119.679 119.800 -0.415 0.000 2.226 29 Q HA -0.163 4.176 4.340 -0.002 0.000 0.204 29 Q C 1.895 177.755 176.000 -0.233 0.000 0.975 29 Q CA 1.566 57.120 55.803 -0.415 0.000 0.866 29 Q CB -0.398 28.033 28.738 -0.512 0.000 0.915 29 Q HN 0.822 nan 8.270 nan 0.000 0.440 30 K N 0.304 120.597 120.400 -0.178 0.000 2.032 30 K HA -0.132 4.187 4.320 -0.002 0.000 0.209 30 K C 1.910 178.449 176.600 -0.102 0.000 1.048 30 K CA 1.491 57.708 56.287 -0.118 0.000 0.927 30 K CB -0.394 32.050 32.500 -0.095 0.000 0.712 30 K HN 0.281 nan 8.250 nan 0.000 0.441 31 G N 1.026 109.761 108.800 -0.108 0.000 2.559 31 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.216 31 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.216 31 G C -0.293 174.557 174.900 -0.084 0.000 1.126 31 G CA 0.388 45.437 45.100 -0.085 0.000 0.778 31 G HN 0.292 nan 8.290 nan 0.000 0.543 32 K N 0.000 120.335 120.400 -0.109 0.000 0.000 32 K HA 0.000 4.319 4.320 -0.002 0.000 0.000 32 K CA 0.000 56.229 56.287 -0.097 0.000 0.000 32 K CB 0.000 32.464 32.500 -0.061 0.000 0.000 32 K HN 0.000 nan 8.250 nan 0.000 0.000