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 2elp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRAM KCPYCDFYFM KNGSDLQRHI WAHEGVK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 1 G C 0.000 174.894 174.900 -0.010 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 2 S N 0.310 116.004 115.700 -0.010 0.000 2.356 2 S HA -0.084 4.381 4.470 -0.008 0.000 0.223 2 S C 0.881 175.474 174.600 -0.012 0.000 1.032 2 S CA 0.377 58.571 58.200 -0.010 0.000 1.005 2 S CB 0.237 63.432 63.200 -0.009 0.000 0.867 2 S HN -0.201 8.103 8.310 -0.010 0.000 0.449 3 S N 2.248 117.939 115.700 -0.015 0.000 2.589 3 S HA -0.037 4.424 4.470 -0.016 0.000 0.256 3 S C 0.259 174.849 174.600 -0.017 0.000 1.383 3 S CA 0.403 58.593 58.200 -0.017 0.000 0.983 3 S CB 0.474 63.661 63.200 -0.022 0.000 0.908 3 S HN -0.407 7.894 8.310 -0.015 0.000 0.572 4 G N 0.083 108.872 108.800 -0.018 0.000 2.319 4 G HA2 0.013 3.965 3.960 -0.014 0.000 0.308 4 G HA3 0.013 3.964 3.960 -0.015 0.000 0.308 4 G C -0.486 174.403 174.900 -0.020 0.000 1.117 4 G CA -0.496 44.594 45.100 -0.016 0.000 0.903 4 G HN 0.026 8.304 8.290 -0.019 0.000 0.436 5 S N 2.294 117.983 115.700 -0.018 0.000 2.626 5 S HA -0.164 4.291 4.470 -0.025 0.000 0.303 5 S C -0.145 174.442 174.600 -0.022 0.000 1.256 5 S CA 0.683 58.871 58.200 -0.020 0.000 1.069 5 S CB 0.204 63.395 63.200 -0.014 0.000 0.807 5 S HN 0.017 8.318 8.310 -0.015 0.000 0.500 6 S N 5.206 120.888 115.700 -0.029 0.000 2.565 6 S HA -0.020 4.436 4.470 -0.023 0.000 0.274 6 S C -1.449 173.126 174.600 -0.041 0.000 1.144 6 S CA -0.228 57.955 58.200 -0.030 0.000 0.849 6 S CB 1.104 64.287 63.200 -0.028 0.000 1.103 6 S HN -0.087 8.202 8.310 -0.036 0.000 0.455 7 G N 0.594 109.372 108.800 -0.036 0.000 2.547 7 G HA2 -0.240 3.700 3.960 -0.033 0.000 0.226 7 G HA3 -0.240 3.685 3.960 -0.059 0.000 0.226 7 G C -0.713 174.153 174.900 -0.056 0.000 0.871 7 G CA -0.194 44.879 45.100 -0.046 0.000 1.142 7 G HN 0.097 8.371 8.290 -0.026 0.000 0.362 8 R N 3.117 123.599 120.500 -0.029 0.000 2.575 8 R HA 0.181 4.495 4.340 -0.043 0.000 0.281 8 R C -0.853 175.455 176.300 0.014 0.000 1.272 8 R CA -0.876 55.214 56.100 -0.017 0.000 1.417 8 R CB -0.380 29.922 30.300 0.003 0.000 1.121 8 R HN 0.179 8.440 8.270 -0.016 0.000 0.583 9 A N 2.811 125.634 122.820 0.004 0.000 2.327 9 A HA -0.034 4.333 4.320 0.079 0.000 0.255 9 A C -0.604 177.096 177.584 0.193 0.000 1.099 9 A CA -0.369 51.720 52.037 0.085 0.000 0.801 9 A CB 0.829 19.873 19.000 0.074 0.000 1.062 9 A HN 0.097 8.206 8.150 -0.068 0.000 0.496 10 M N -1.266 118.472 119.600 0.231 0.000 2.291 10 M HA 0.205 4.798 4.480 0.189 0.000 0.324 10 M C -0.990 175.489 176.300 0.298 0.000 1.148 10 M CA -0.208 55.228 55.300 0.226 0.000 1.104 10 M CB 1.898 34.596 32.600 0.162 0.000 1.483 10 M HN -0.057 8.361 8.290 0.213 0.000 0.467 11 K N 2.323 122.826 120.400 0.173 0.000 2.274 11 K HA 0.124 4.488 4.320 -0.134 -0.125 0.262 11 K C -0.739 175.890 176.600 0.048 0.000 0.961 11 K CA -1.595 54.696 56.287 0.005 0.000 0.833 11 K CB 1.573 34.039 32.500 -0.056 0.000 1.102 11 K HN -0.189 8.147 8.250 0.143 0.000 0.436 12 C N 8.056 127.414 119.300 0.097 0.000 2.611 12 C HA 0.025 4.576 4.460 0.151 0.000 0.416 12 C C -0.254 174.778 174.990 0.069 0.000 1.366 12 C CA -1.833 57.282 59.018 0.162 0.000 1.761 12 C CB -0.583 27.370 27.740 0.356 0.000 2.619 12 C HN 0.430 8.605 8.230 0.083 0.106 0.606 13 P HA -0.104 4.273 4.420 -0.071 0.000 0.219 13 P C -0.623 176.574 177.300 -0.171 0.000 1.150 13 P CA 1.752 64.813 63.100 -0.065 0.000 0.814 13 P CB 0.161 31.809 31.700 -0.087 0.000 0.787 14 Y N -1.525 118.617 120.300 -0.263 0.000 2.138 14 Y HA -0.156 4.172 4.550 -0.370 0.000 0.286 14 Y C 1.018 176.681 175.900 -0.394 0.000 1.115 14 Y CA 1.409 59.209 58.100 -0.500 0.000 1.105 14 Y CB 0.337 38.053 38.460 -1.240 0.000 1.004 14 Y HN -0.218 8.126 8.280 0.144 0.023 0.494 15 C N -2.999 116.235 119.300 -0.111 0.000 2.803 15 C HA 0.401 4.864 4.460 0.006 0.000 0.389 15 C C -0.181 174.901 174.990 0.153 0.000 1.433 15 C CA -2.927 56.115 59.018 0.040 0.000 1.714 15 C CB 2.973 30.750 27.740 0.061 0.000 2.106 15 C HN -0.420 7.784 8.230 -0.043 0.000 0.480 16 D N -0.181 120.366 120.400 0.246 0.000 3.168 16 D HA -0.099 4.525 4.640 -0.027 0.000 0.255 16 D C -1.948 174.450 176.300 0.164 0.000 1.314 16 D CA -0.482 53.586 54.000 0.114 0.000 0.900 16 D CB -2.387 38.453 40.800 0.067 0.000 1.072 16 D HN 0.092 8.643 8.370 0.301 0.000 0.487 17 F N -0.155 119.741 119.950 -0.090 0.000 2.436 17 F HA 0.210 4.698 4.527 -0.066 0.000 0.340 17 F C -1.235 174.523 175.800 -0.070 0.000 1.113 17 F CA -1.120 56.863 58.000 -0.029 0.000 1.022 17 F CB 2.757 41.854 39.000 0.161 0.000 1.128 17 F HN -0.818 7.655 8.300 0.420 0.079 0.466 18 Y N 0.758 121.153 120.300 0.160 0.000 2.352 18 Y HA 0.780 5.687 4.550 0.230 -0.219 0.326 18 Y C -0.124 175.794 175.900 0.030 0.000 1.166 18 Y CA -0.841 57.333 58.100 0.124 0.000 1.182 18 Y CB 1.809 40.262 38.460 -0.012 0.000 1.216 18 Y HN 0.200 8.503 8.280 0.039 0.000 0.474 19 F N -0.681 119.390 119.950 0.202 0.000 2.824 19 F HA 0.170 4.756 4.527 0.098 0.000 0.330 19 F C -0.846 175.012 175.800 0.097 0.000 1.175 19 F CA -1.083 56.989 58.000 0.120 0.000 0.974 19 F CB 3.597 42.658 39.000 0.101 0.000 1.430 19 F HN 0.019 8.601 8.300 0.470 0.000 0.507 20 M N 1.105 120.883 119.600 0.296 0.000 2.245 20 M HA -0.190 4.358 4.480 0.114 0.000 0.335 20 M C 1.014 177.404 176.300 0.150 0.000 1.155 20 M CA 0.394 55.794 55.300 0.168 0.000 1.055 20 M CB 0.750 33.437 32.600 0.145 0.000 1.670 20 M HN 0.061 8.593 8.290 0.404 0.000 0.447 21 K N 4.113 124.574 120.400 0.101 0.000 2.023 21 K HA -0.403 3.973 4.320 0.093 0.000 0.227 21 K C 0.103 176.750 176.600 0.078 0.000 1.054 21 K CA 2.223 58.560 56.287 0.083 0.000 0.977 21 K CB 0.123 32.656 32.500 0.055 0.000 0.733 21 K HN 0.397 8.696 8.250 0.082 0.000 0.451 22 N N -1.683 117.054 118.700 0.063 0.000 2.500 22 N HA 0.124 4.891 4.740 0.045 0.000 0.291 22 N C -1.249 174.286 175.510 0.043 0.000 1.092 22 N CA -0.076 53.001 53.050 0.046 0.000 0.890 22 N CB 1.425 39.931 38.487 0.031 0.000 1.466 22 N HN -0.473 7.943 8.380 0.060 0.000 0.507 23 G N 1.237 110.059 108.800 0.037 0.000 2.733 23 G HA2 0.130 4.107 3.960 0.029 0.000 0.297 23 G HA3 0.130 4.122 3.960 0.054 0.000 0.297 23 G C -0.635 174.270 174.900 0.008 0.000 1.452 23 G CA 0.399 45.519 45.100 0.034 0.000 0.940 23 G HN -0.358 7.949 8.290 0.029 0.000 0.547 24 S N -0.324 115.380 115.700 0.007 0.000 2.595 24 S HA -0.176 4.269 4.470 -0.041 0.000 0.235 24 S C 0.532 175.129 174.600 -0.005 0.000 0.974 24 S CA 0.777 58.972 58.200 -0.009 0.000 0.942 24 S CB 0.238 63.447 63.200 0.015 0.000 0.766 24 S HN 0.448 8.769 8.310 0.018 0.000 0.536 25 D N -0.228 120.181 120.400 0.016 0.000 2.277 25 D HA -0.094 4.568 4.640 0.037 0.000 0.208 25 D C 1.326 177.602 176.300 -0.040 0.000 0.962 25 D CA 2.420 56.439 54.000 0.031 0.000 0.865 25 D CB -0.311 40.542 40.800 0.087 0.000 0.939 25 D HN 0.190 8.483 8.370 0.029 0.095 0.510 26 L N -0.822 120.336 121.223 -0.108 0.000 2.049 26 L HA -0.117 3.833 4.340 -0.650 0.000 0.203 26 L C 0.868 177.563 176.870 -0.292 0.000 1.074 26 L CA 2.629 57.269 54.840 -0.334 0.000 0.749 26 L CB 0.004 41.924 42.059 -0.232 0.000 0.907 26 L HN -0.565 7.497 8.230 -0.050 0.138 0.439 27 Q N -1.736 117.921 119.800 -0.239 0.000 2.165 27 Q HA -0.554 3.555 4.340 -0.385 0.000 0.215 27 Q C 2.188 177.995 176.000 -0.322 0.000 1.010 27 Q CA 3.155 58.744 55.803 -0.357 0.000 0.896 27 Q CB -1.224 27.255 28.738 -0.432 0.000 0.956 27 Q HN -0.208 7.951 8.270 -0.185 0.000 0.413 28 R N -1.109 119.316 120.500 -0.126 0.000 2.113 28 R HA -0.473 4.003 4.340 0.226 0.000 0.244 28 R C 2.495 178.766 176.300 -0.047 0.000 1.142 28 R CA 2.970 59.090 56.100 0.034 0.000 0.953 28 R CB -0.457 29.878 30.300 0.057 0.000 0.860 28 R HN -0.429 7.771 8.270 -0.104 0.007 0.438 29 H N -0.824 118.093 119.070 -0.254 0.000 2.422 29 H HA -0.216 4.179 4.556 -0.268 0.000 0.298 29 H C 1.949 177.058 175.328 -0.364 0.000 1.098 29 H CA 3.061 58.910 56.048 -0.332 0.000 1.315 29 H CB -0.210 29.250 29.762 -0.504 0.000 1.382 29 H HN 0.202 8.307 8.280 -0.137 0.093 0.523 30 I N -0.166 120.098 120.570 -0.510 0.000 2.110 30 I HA -0.370 3.445 4.170 -0.592 0.000 0.236 30 I C 2.406 178.236 176.117 -0.478 0.000 1.068 30 I CA 0.877 61.855 61.300 -0.537 0.000 1.333 30 I CB -1.416 36.356 38.000 -0.379 0.000 1.054 30 I HN -0.206 7.637 8.210 -0.357 0.153 0.402 31 W N -0.911 120.207 121.300 -0.303 0.000 2.321 31 W HA -0.412 4.129 4.660 -0.198 0.000 0.285 31 W C 1.697 178.049 176.519 -0.278 0.000 1.213 31 W CA 3.123 60.329 57.345 -0.232 0.000 1.205 31 W CB -1.733 27.643 29.460 -0.140 0.000 1.134 31 W HN -0.150 7.870 8.180 -0.266 0.000 0.549 32 A N -1.555 121.180 122.820 -0.142 0.000 1.930 32 A HA -0.340 3.913 4.320 -0.112 0.000 0.217 32 A C 1.821 179.215 177.584 -0.317 0.000 1.175 32 A CA 2.373 54.277 52.037 -0.222 0.000 0.627 32 A CB -0.791 18.050 19.000 -0.263 0.000 0.815 32 A HN -0.556 7.342 8.150 -0.195 0.135 0.443 33 H N -2.449 116.332 119.070 -0.481 0.000 2.387 33 H HA -0.243 4.104 4.556 -0.349 0.000 0.299 33 H C 1.807 176.961 175.328 -0.290 0.000 1.099 33 H CA 2.903 58.632 56.048 -0.532 0.000 1.315 33 H CB -0.171 28.853 29.762 -1.230 0.000 1.380 33 H HN 0.007 7.738 8.280 -0.696 0.130 0.513 34 E N -2.498 117.626 120.200 -0.126 0.000 2.014 34 E HA -0.081 4.315 4.350 0.077 0.000 0.190 34 E C 0.961 177.562 176.600 0.002 0.000 0.980 34 E CA 0.807 57.217 56.400 0.016 0.000 0.807 34 E CB 0.919 30.667 29.700 0.080 0.000 0.770 34 E HN -0.466 7.655 8.360 -0.211 0.112 0.451 35 G N -1.002 107.785 108.800 -0.022 0.000 3.298 35 G HA2 -0.112 3.824 3.960 -0.040 0.000 0.226 35 G HA3 -0.112 3.836 3.960 -0.020 0.000 0.226 35 G C -1.099 173.772 174.900 -0.049 0.000 1.138 35 G CA -0.381 44.700 45.100 -0.032 0.000 1.136 35 G HN -0.367 7.910 8.290 -0.021 0.000 0.618 36 V N 0.555 120.433 119.914 -0.059 0.000 2.953 36 V HA 0.222 4.264 4.120 -0.129 0.000 0.304 36 V C -0.536 175.508 176.094 -0.085 0.000 1.073 36 V CA -0.387 61.850 62.300 -0.105 0.000 1.064 36 V CB 1.677 33.410 31.823 -0.150 0.000 1.047 36 V HN -0.667 7.498 8.190 -0.042 0.000 0.478 37 K N 0.000 120.340 120.400 -0.101 0.000 2.780 37 K HA 0.000 4.286 4.320 -0.056 0.000 0.191 37 K CA 0.000 56.243 56.287 -0.073 0.000 0.838 37 K CB 0.000 32.457 32.500 -0.072 0.000 1.064 37 K HN 0.000 8.169 8.250 -0.134 0.000 0.543