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 2ds8_1_B DATA FIRST_RESID 10 DATA SEQUENCE KLLYCSFCGK SQHEVRKLIA GPSVYICDEC VDLCNDIIRE E 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.588 176.600 -0.021 0.000 0.988 10 K CA 0.000 56.294 56.287 0.011 0.000 0.838 10 K CB 0.000 32.510 32.500 0.016 0.000 1.064 11 L N 3.036 124.254 121.223 -0.009 0.000 2.418 11 L HA 0.598 4.939 4.340 0.001 0.000 0.274 11 L C -0.264 176.525 176.870 -0.136 0.000 1.135 11 L CA -0.519 54.267 54.840 -0.089 0.000 0.870 11 L CB 0.024 42.072 42.059 -0.018 0.000 1.154 11 L HN 0.665 nan 8.230 nan 0.000 0.462 12 L N 5.788 126.820 121.223 -0.319 0.000 2.331 12 L HA 0.482 4.823 4.340 0.001 0.000 0.275 12 L C -1.086 175.491 176.870 -0.487 0.000 1.022 12 L CA -0.806 53.803 54.840 -0.385 0.000 0.812 12 L CB 1.410 43.176 42.059 -0.489 0.000 1.257 12 L HN 0.468 nan 8.230 nan 0.000 0.435 13 Y N -0.050 120.019 120.300 -0.385 0.000 2.499 13 Y HA 0.299 4.850 4.550 0.001 0.000 0.347 13 Y C 0.115 175.944 175.900 -0.117 0.000 0.987 13 Y CA -0.759 57.223 58.100 -0.197 0.000 1.044 13 Y CB 1.722 40.112 38.460 -0.118 0.000 1.245 13 Y HN 0.519 nan 8.280 nan 0.000 0.461 14 C N 1.835 121.226 119.300 0.151 0.000 2.648 14 C HA 0.145 4.606 4.460 0.001 0.000 0.415 14 C C 1.446 176.584 174.990 0.247 0.000 1.366 14 C CA 0.257 59.408 59.018 0.223 0.000 1.756 14 C CB -0.686 27.166 27.740 0.188 0.000 2.549 14 C HN 0.986 nan 8.230 nan 0.000 0.597 15 S N 3.738 119.622 115.700 0.306 0.000 2.453 15 S HA -0.024 4.447 4.470 0.001 0.000 0.231 15 S C 1.053 175.617 174.600 -0.060 0.000 1.005 15 S CA 1.253 59.519 58.200 0.109 0.000 0.949 15 S CB -0.180 63.042 63.200 0.037 0.000 0.774 15 S HN 0.874 nan 8.310 nan 0.000 0.510 16 F N 0.753 120.749 119.950 0.075 0.000 2.317 16 F HA 0.075 4.604 4.527 0.003 0.000 0.293 16 F C 2.427 178.253 175.800 0.043 0.000 1.085 16 F CA 0.334 58.365 58.000 0.050 0.000 1.390 16 F CB -0.404 38.622 39.000 0.043 0.000 1.077 16 F HN 0.393 nan 8.300 nan 0.000 0.517 17 C N -2.203 117.231 119.300 0.225 0.000 3.403 17 C HA 0.735 5.196 4.460 0.001 0.000 0.317 17 C C 1.959 177.015 174.990 0.109 0.000 1.346 17 C CA 0.017 59.118 59.018 0.139 0.000 1.743 17 C CB 0.279 28.092 27.740 0.122 0.000 2.308 17 C HN 0.705 nan 8.230 nan 0.000 0.675 18 G N 1.299 110.175 108.800 0.127 0.000 2.199 18 G HA2 -0.216 3.745 3.960 0.001 0.000 0.254 18 G HA3 -0.216 3.745 3.960 0.001 0.000 0.254 18 G C 0.017 175.052 174.900 0.224 0.000 0.982 18 G CA 0.320 45.499 45.100 0.131 0.000 0.632 18 G HN 0.696 nan 8.290 nan 0.000 0.529 19 K N 1.588 122.087 120.400 0.165 0.000 2.382 19 K HA 0.434 4.755 4.320 0.001 0.000 0.275 19 K C 1.206 177.836 176.600 0.049 0.000 1.009 19 K CA 0.488 56.849 56.287 0.124 0.000 0.970 19 K CB 0.779 33.315 32.500 0.061 0.000 0.934 19 K HN 0.514 nan 8.250 nan 0.000 0.479 20 S N 1.147 116.773 115.700 -0.123 0.000 2.614 20 S HA -0.030 4.441 4.470 0.001 0.000 0.265 20 S C 1.253 175.635 174.600 -0.363 0.000 1.303 20 S CA -0.469 57.380 58.200 -0.586 0.000 1.000 20 S CB 1.176 63.978 63.200 -0.662 0.000 0.935 20 S HN 0.723 nan 8.310 nan 0.000 0.551 21 Q N 0.179 119.685 119.800 -0.491 0.000 2.234 21 Q HA -0.200 4.140 4.340 0.001 0.000 0.206 21 Q C 1.063 176.872 176.000 -0.318 0.000 0.980 21 Q CA 1.616 57.189 55.803 -0.382 0.000 0.869 21 Q CB -0.682 27.780 28.738 -0.459 0.000 0.912 21 Q HN 0.854 nan 8.270 nan 0.000 0.436 22 H N 0.690 119.672 119.070 -0.146 0.000 2.555 22 H HA 0.102 4.659 4.556 0.002 0.000 0.269 22 H C 0.763 176.051 175.328 -0.066 0.000 0.988 22 H CA 0.942 56.934 56.048 -0.093 0.000 1.178 22 H CB 0.363 30.069 29.762 -0.093 0.000 1.373 22 H HN 0.578 nan 8.280 nan 0.000 0.588 23 E N 0.644 120.849 120.200 0.009 0.000 2.460 23 E HA 0.084 4.434 4.350 0.001 0.000 0.200 23 E C 0.549 177.151 176.600 0.003 0.000 1.011 23 E CA -0.014 56.393 56.400 0.013 0.000 0.912 23 E CB 1.057 30.764 29.700 0.012 0.000 0.953 23 E HN 0.140 nan 8.360 nan 0.000 0.494 24 V N -1.809 118.095 119.914 -0.016 0.000 3.103 24 V HA 0.398 4.519 4.120 0.001 0.000 0.318 24 V C 0.826 176.914 176.094 -0.010 0.000 1.114 24 V CA -0.930 61.364 62.300 -0.010 0.000 1.020 24 V CB 2.208 34.023 31.823 -0.013 0.000 1.085 24 V HN -0.112 nan 8.190 nan 0.000 0.446 25 R N -0.052 120.445 120.500 -0.005 0.000 2.100 25 R HA 0.246 4.587 4.340 0.001 0.000 0.220 25 R C 0.132 176.428 176.300 -0.007 0.000 1.091 25 R CA 0.715 56.813 56.100 -0.004 0.000 0.986 25 R CB 0.233 30.532 30.300 -0.002 0.000 0.888 25 R HN 0.728 nan 8.270 nan 0.000 0.444 26 K N 0.440 120.836 120.400 -0.008 0.000 2.469 26 K HA 0.337 4.657 4.320 0.001 0.000 0.254 26 K C -1.722 174.878 176.600 -0.001 0.000 0.939 26 K CA -0.922 55.361 56.287 -0.006 0.000 0.812 26 K CB 2.160 34.657 32.500 -0.004 0.000 1.301 26 K HN -0.023 nan 8.250 nan 0.000 0.433 27 L N 2.719 123.947 121.223 0.009 0.000 2.476 27 L HA 0.539 4.879 4.340 0.001 0.000 0.269 27 L C -1.456 175.453 176.870 0.066 0.000 0.965 27 L CA -0.355 54.508 54.840 0.040 0.000 0.845 27 L CB 1.301 43.372 42.059 0.020 0.000 1.259 27 L HN 0.604 nan 8.230 nan 0.000 0.403 28 I N 4.015 124.631 120.570 0.076 0.000 2.493 28 I HA 0.827 4.998 4.170 0.001 0.000 0.298 28 I C -0.116 176.042 176.117 0.069 0.000 0.998 28 I CA -0.636 60.697 61.300 0.055 0.000 1.137 28 I CB 2.025 40.033 38.000 0.013 0.000 1.310 28 I HN 0.752 nan 8.210 nan 0.000 0.445 29 A N 3.742 126.568 122.820 0.009 0.000 2.374 29 A HA 0.920 5.241 4.320 0.001 0.000 0.317 29 A C -0.224 177.262 177.584 -0.164 0.000 1.094 29 A CA -0.408 51.533 52.037 -0.160 0.000 0.765 29 A CB 1.583 20.433 19.000 -0.250 0.000 1.268 29 A HN 0.824 nan 8.150 nan 0.000 0.438 30 G N -0.218 108.445 108.800 -0.229 0.000 3.209 30 G HA2 0.679 4.640 3.960 0.001 0.000 0.236 30 G HA3 0.679 4.640 3.960 0.001 0.000 0.236 30 G C -3.023 171.767 174.900 -0.183 0.000 1.329 30 G CA -1.587 43.428 45.100 -0.140 0.000 1.015 30 G HN 0.476 nan 8.290 nan 0.000 0.571 31 P HA 0.281 nan 4.420 nan 0.000 0.269 31 P C -0.133 177.100 177.300 -0.113 0.000 1.263 31 P CA 0.300 63.343 63.100 -0.095 0.000 0.813 31 P CB 0.912 32.581 31.700 -0.051 0.000 0.868 32 S N -0.034 115.579 115.700 -0.144 0.000 3.641 32 S HA -0.108 4.363 4.470 0.001 0.000 0.346 32 S C 0.055 174.580 174.600 -0.125 0.000 1.074 32 S CA 0.918 59.062 58.200 -0.093 0.000 1.026 32 S CB -1.423 61.768 63.200 -0.015 0.000 0.908 32 S HN 0.511 nan 8.310 nan 0.000 0.479 33 V N 0.611 120.312 119.914 -0.355 0.000 3.000 33 V HA 0.739 4.860 4.120 0.001 0.000 0.300 33 V C -1.831 174.003 176.094 -0.434 0.000 1.251 33 V CA -0.818 61.362 62.300 -0.200 0.000 0.972 33 V CB 1.940 33.744 31.823 -0.033 0.000 1.065 33 V HN 0.328 nan 8.190 nan 0.000 0.431 34 Y N 5.489 125.878 120.300 0.149 0.000 2.512 34 Y HA 0.782 5.330 4.550 -0.002 0.000 0.348 34 Y C -0.195 175.853 175.900 0.247 0.000 0.990 34 Y CA -0.779 57.411 58.100 0.150 0.000 1.033 34 Y CB 2.321 40.845 38.460 0.107 0.000 1.259 34 Y HN 0.676 nan 8.280 nan 0.000 0.461 35 I N 2.820 123.559 120.570 0.282 0.000 2.692 35 I HA 0.552 4.723 4.170 0.001 0.000 0.293 35 I C -0.679 175.483 176.117 0.075 0.000 1.200 35 I CA -0.651 60.742 61.300 0.156 0.000 1.036 35 I CB 0.886 38.814 38.000 -0.120 0.000 1.258 35 I HN 0.958 nan 8.210 nan 0.000 0.421 36 C N 4.411 123.744 119.300 0.056 0.000 2.328 36 C HA 0.497 4.958 4.460 0.001 0.000 0.378 36 C C 1.698 176.681 174.990 -0.011 0.000 1.249 36 C CA 0.116 59.149 59.018 0.026 0.000 2.204 36 C CB 1.170 28.930 27.740 0.034 0.000 2.218 36 C HN 0.894 nan 8.230 nan 0.000 0.564 37 D N 0.343 120.738 120.400 -0.009 0.000 2.178 37 D HA -0.196 4.445 4.640 0.001 0.000 0.201 37 D C 1.480 177.768 176.300 -0.020 0.000 0.980 37 D CA 1.614 55.603 54.000 -0.018 0.000 0.842 37 D CB -0.442 40.351 40.800 -0.011 0.000 0.948 37 D HN 0.863 nan 8.370 nan 0.000 0.472 38 E N -0.012 120.183 120.200 -0.009 0.000 2.077 38 E HA -0.109 4.242 4.350 0.001 0.000 0.193 38 E C 2.370 178.962 176.600 -0.014 0.000 0.989 38 E CA 1.188 57.585 56.400 -0.004 0.000 0.800 38 E CB -0.119 29.587 29.700 0.011 0.000 0.746 38 E HN 0.328 nan 8.360 nan 0.000 0.452 39 C N 0.226 119.512 119.300 -0.022 0.000 2.457 39 C HA -0.043 4.418 4.460 0.001 0.000 0.278 39 C C 2.717 177.639 174.990 -0.112 0.000 1.309 39 C CA 0.091 59.075 59.018 -0.056 0.000 1.735 39 C CB -0.533 27.167 27.740 -0.066 0.000 1.992 39 C HN 0.251 nan 8.230 nan 0.000 0.493 40 V N 1.339 121.185 119.914 -0.114 0.000 2.343 40 V HA -0.236 3.885 4.120 0.001 0.000 0.247 40 V C 2.207 178.256 176.094 -0.074 0.000 1.051 40 V CA 2.587 64.818 62.300 -0.115 0.000 1.036 40 V CB -0.743 31.027 31.823 -0.088 0.000 0.654 40 V HN 0.538 nan 8.190 nan 0.000 0.451 41 D N -0.002 120.368 120.400 -0.049 0.000 2.104 41 D HA -0.175 4.466 4.640 0.001 0.000 0.194 41 D C 2.047 178.329 176.300 -0.030 0.000 0.994 41 D CA 1.516 55.497 54.000 -0.032 0.000 0.830 41 D CB -0.173 40.615 40.800 -0.020 0.000 0.959 41 D HN 0.373 nan 8.370 nan 0.000 0.452 42 L N -0.242 120.964 121.223 -0.029 0.000 2.093 42 L HA -0.156 4.185 4.340 0.001 0.000 0.208 42 L C 2.663 179.516 176.870 -0.028 0.000 1.085 42 L CA 0.721 55.549 54.840 -0.020 0.000 0.755 42 L CB -0.486 41.568 42.059 -0.008 0.000 0.904 42 L HN 0.301 nan 8.230 nan 0.000 0.435 43 C N -0.058 119.210 119.300 -0.053 0.000 2.425 43 C HA -0.136 4.324 4.460 0.001 0.000 0.277 43 C C 2.627 177.593 174.990 -0.041 0.000 1.280 43 C CA 0.617 59.599 59.018 -0.059 0.000 1.744 43 C CB -1.143 26.532 27.740 -0.109 0.000 1.989 43 C HN 0.573 nan 8.230 nan 0.000 0.491 44 N N 1.180 119.857 118.700 -0.040 0.000 2.188 44 N HA -0.107 4.634 4.740 0.001 0.000 0.184 44 N C 1.225 176.724 175.510 -0.019 0.000 1.018 44 N CA 1.337 54.370 53.050 -0.029 0.000 0.858 44 N CB -0.518 37.953 38.487 -0.027 0.000 0.989 44 N HN 0.553 nan 8.380 nan 0.000 0.426 45 D N 1.048 121.438 120.400 -0.016 0.000 2.117 45 D HA -0.061 4.580 4.640 0.001 0.000 0.197 45 D C 2.135 178.431 176.300 -0.007 0.000 0.987 45 D CA 0.504 54.498 54.000 -0.010 0.000 0.829 45 D CB -0.205 40.591 40.800 -0.007 0.000 0.961 45 D HN 0.301 nan 8.370 nan 0.000 0.460 46 I N 0.785 121.350 120.570 -0.008 0.000 2.179 46 I HA -0.231 3.939 4.170 0.001 0.000 0.242 46 I C 2.431 178.545 176.117 -0.005 0.000 1.088 46 I CA 0.840 62.138 61.300 -0.004 0.000 1.357 46 I CB -0.169 37.830 38.000 -0.002 0.000 1.051 46 I HN -0.052 nan 8.210 nan 0.000 0.409 47 I N 0.383 120.948 120.570 -0.010 0.000 2.315 47 I HA -0.243 3.928 4.170 0.001 0.000 0.248 47 I C 2.386 178.499 176.117 -0.007 0.000 1.117 47 I CA 1.352 62.647 61.300 -0.009 0.000 1.404 47 I CB -0.365 37.626 38.000 -0.014 0.000 1.071 47 I HN 0.161 nan 8.210 nan 0.000 0.419 48 R N 0.260 120.756 120.500 -0.008 0.000 2.299 48 R HA -0.080 4.261 4.340 0.001 0.000 0.197 48 R C 1.974 178.272 176.300 -0.004 0.000 0.971 48 R CA 0.420 56.517 56.100 -0.006 0.000 1.030 48 R CB -0.071 30.225 30.300 -0.007 0.000 0.932 48 R HN 0.451 nan 8.270 nan 0.000 0.477 49 E N 1.130 121.328 120.200 -0.003 0.000 2.060 49 E HA -0.060 4.291 4.350 0.001 0.000 0.189 49 E C 0.511 177.111 176.600 -0.000 0.000 0.974 49 E CA 1.296 57.696 56.400 -0.001 0.000 0.808 49 E CB 0.485 30.186 29.700 0.000 0.000 0.768 49 E HN 0.296 nan 8.360 nan 0.000 0.453 50 E N 0.000 120.200 120.200 0.000 0.000 0.000 50 E HA 0.000 4.351 4.350 0.001 0.000 0.000 50 E CA 0.000 56.401 56.400 0.001 0.000 0.000 50 E CB 0.000 29.701 29.700 0.003 0.000 0.000 50 E HN 0.000 nan 8.360 nan 0.000 0.000