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 2kp0_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcNDRDcSLD cIMKGYNFGK cVRGScQcRR TSG 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 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 1 A C 0.000 177.580 177.584 -0.007 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 c N 1.848 120.444 118.600 -0.007 0.000 2.468 2 c HA -0.056 4.506 4.570 -0.013 0.000 0.277 2 c C -0.600 173.484 174.090 -0.009 0.000 1.400 2 c CA -0.264 56.059 56.329 -0.010 0.000 1.770 2 c CB -1.194 41.311 42.510 -0.008 0.000 1.905 2 c HN 0.336 8.563 8.230 -0.005 0.000 0.519 3 N N -1.650 117.046 118.700 -0.006 0.000 2.556 3 N HA -0.254 4.484 4.740 -0.003 0.000 0.288 3 N C -0.853 174.654 175.510 -0.005 0.000 1.226 3 N CA 0.386 53.433 53.050 -0.005 0.000 0.719 3 N CB -0.462 38.020 38.487 -0.007 0.000 0.923 3 N HN -0.274 8.070 8.380 -0.005 0.033 0.544 4 D N 0.066 120.465 120.400 -0.001 0.000 2.228 4 D HA -0.354 4.287 4.640 0.002 0.000 0.203 4 D C 1.910 178.212 176.300 0.003 0.000 0.988 4 D CA 3.500 57.501 54.000 0.002 0.000 0.864 4 D CB 0.167 40.971 40.800 0.005 0.000 0.928 4 D HN 0.576 8.946 8.370 -0.001 0.000 0.469 5 R N -1.266 119.235 120.500 0.002 0.000 2.062 5 R HA -0.147 4.197 4.340 0.006 0.000 0.226 5 R C 1.737 178.037 176.300 -0.001 0.000 1.125 5 R CA 3.097 59.199 56.100 0.002 0.000 0.966 5 R CB 0.112 30.413 30.300 0.002 0.000 0.861 5 R HN -0.147 8.085 8.270 0.000 0.039 0.433 6 D N -0.967 119.430 120.400 -0.005 0.000 2.317 6 D HA -0.074 4.561 4.640 -0.008 0.000 0.211 6 D C 1.591 177.880 176.300 -0.017 0.000 0.966 6 D CA 2.885 56.879 54.000 -0.009 0.000 0.876 6 D CB -0.158 40.636 40.800 -0.010 0.000 0.927 6 D HN -0.521 7.846 8.370 -0.005 0.000 0.519 7 c N -0.700 117.889 118.600 -0.018 0.000 2.505 7 c HA -0.096 4.449 4.570 -0.040 0.000 0.279 7 c C 1.771 175.841 174.090 -0.033 0.000 1.316 7 c CA 2.664 58.974 56.329 -0.030 0.000 1.720 7 c CB -0.682 41.814 42.510 -0.024 0.000 2.050 7 c HN 0.402 8.587 8.230 -0.012 0.038 0.493 8 S N 1.353 117.046 115.700 -0.013 0.000 2.387 8 S HA -0.266 4.202 4.470 -0.004 0.000 0.226 8 S C 1.798 176.397 174.600 -0.002 0.000 1.026 8 S CA 3.390 61.590 58.200 -0.000 0.000 0.972 8 S CB -0.376 62.837 63.200 0.021 0.000 0.814 8 S HN -0.458 7.849 8.310 -0.006 0.000 0.477 9 L N 2.261 123.483 121.223 -0.002 0.000 1.994 9 L HA -0.366 3.980 4.340 0.010 0.000 0.208 9 L C 1.667 178.533 176.870 -0.007 0.000 1.071 9 L CA 3.470 58.311 54.840 0.001 0.000 0.745 9 L CB -0.038 42.021 42.059 0.001 0.000 0.892 9 L HN -0.472 7.756 8.230 -0.002 0.000 0.431 10 D N -1.879 118.508 120.400 -0.021 0.000 2.144 10 D HA -0.296 4.333 4.640 -0.018 0.000 0.199 10 D C 2.083 178.352 176.300 -0.051 0.000 0.984 10 D CA 4.074 58.055 54.000 -0.031 0.000 0.834 10 D CB -0.081 40.694 40.800 -0.040 0.000 0.955 10 D HN -0.676 7.681 8.370 -0.022 0.000 0.465 11 c N -0.074 118.477 118.600 -0.082 0.000 2.466 11 c HA -0.184 4.232 4.570 -0.256 0.000 0.278 11 c C 1.950 176.024 174.090 -0.028 0.000 1.288 11 c CA 4.204 60.438 56.329 -0.157 0.000 1.722 11 c CB -0.792 41.599 42.510 -0.198 0.000 2.017 11 c HN -0.480 7.697 8.230 -0.068 0.013 0.488 12 I N -0.650 119.925 120.570 0.010 0.000 2.567 12 I HA -0.471 3.745 4.170 0.077 0.000 0.257 12 I C 1.599 177.751 176.117 0.057 0.000 1.184 12 I CA 3.593 64.925 61.300 0.052 0.000 1.451 12 I CB -0.060 37.965 38.000 0.041 0.000 1.089 12 I HN 0.290 8.385 8.210 -0.006 0.112 0.441 13 M N -1.447 118.177 119.600 0.040 0.000 2.287 13 M HA -0.282 4.219 4.480 0.034 0.000 0.266 13 M C 1.428 177.766 176.300 0.063 0.000 1.079 13 M CA 2.754 58.077 55.300 0.039 0.000 1.146 13 M CB 0.035 32.647 32.600 0.020 0.000 1.374 13 M HN -0.599 7.563 8.290 0.021 0.140 0.435 14 K N -4.030 116.425 120.400 0.090 0.000 2.218 14 K HA -0.273 4.105 4.320 0.098 0.000 0.205 14 K C 1.077 177.784 176.600 0.179 0.000 1.046 14 K CA 1.602 57.980 56.287 0.152 0.000 0.933 14 K CB 0.435 33.054 32.500 0.198 0.000 0.728 14 K HN -0.434 7.773 8.250 0.059 0.079 0.454 15 G N -4.867 104.045 108.800 0.187 0.000 2.234 15 G HA2 -0.210 3.762 3.960 0.021 0.000 0.153 15 G HA3 -0.210 3.737 3.960 -0.021 0.000 0.153 15 G C -1.037 173.842 174.900 -0.034 0.000 1.013 15 G CA -0.323 44.801 45.100 0.040 0.000 0.712 15 G HN -0.738 7.651 8.290 0.211 0.028 0.491 16 Y N -2.421 117.824 120.300 -0.091 0.000 2.286 16 Y HA -0.111 4.335 4.550 -0.175 0.000 0.347 16 Y C -0.197 175.592 175.900 -0.185 0.000 1.351 16 Y CA 0.986 58.989 58.100 -0.160 0.000 1.640 16 Y CB 0.937 39.298 38.460 -0.164 0.000 1.560 16 Y HN -0.852 7.742 8.280 0.523 0.000 0.574 17 N N -0.852 117.733 118.700 -0.192 0.000 2.591 17 N HA -0.002 4.721 4.740 -0.030 0.000 0.200 17 N C -0.539 174.936 175.510 -0.058 0.000 1.040 17 N CA 0.854 53.791 53.050 -0.187 0.000 0.911 17 N CB 3.160 41.427 38.487 -0.366 0.000 1.259 17 N HN 0.065 8.247 8.380 -0.330 0.000 0.438 18 F N -5.047 114.959 119.950 0.094 0.000 2.668 18 F HA 0.508 5.063 4.527 0.047 0.000 0.309 18 F C -2.104 173.729 175.800 0.054 0.000 1.117 18 F CA -1.556 56.479 58.000 0.059 0.000 0.951 18 F CB 1.668 40.693 39.000 0.041 0.000 1.323 18 F HN -0.490 7.068 8.300 -1.236 0.000 0.451 19 G N -0.374 108.587 108.800 0.268 0.000 2.815 19 G HA2 0.682 4.764 3.960 0.204 0.000 0.305 19 G HA3 0.682 4.727 3.960 0.051 -0.055 0.305 19 G C -2.482 172.492 174.900 0.122 0.000 1.277 19 G CA -0.764 44.429 45.100 0.155 0.000 0.795 19 G HN 0.049 8.489 8.290 0.250 0.000 0.528 20 K N -5.383 115.055 120.400 0.063 0.000 2.870 20 K HA 0.305 4.647 4.320 0.037 0.000 0.290 20 K C -1.250 175.363 176.600 0.020 0.000 1.070 20 K CA -0.419 55.894 56.287 0.043 0.000 0.843 20 K CB 2.186 34.718 32.500 0.053 0.000 1.475 20 K HN 0.765 9.038 8.250 0.039 0.000 0.359 21 c N 0.888 119.495 118.600 0.013 0.000 2.527 21 c HA 0.507 5.268 4.570 -0.001 -0.192 0.396 21 c C 0.111 174.205 174.090 0.007 0.000 1.289 21 c CA 0.737 57.068 56.329 0.005 0.000 2.047 21 c CB -1.096 41.415 42.510 0.002 0.000 2.568 21 c HN 0.251 8.607 8.230 0.014 -0.118 0.573 22 V N 3.531 123.448 119.914 0.005 0.000 2.638 22 V HA 0.162 4.287 4.120 0.008 0.000 0.306 22 V C -0.486 175.610 176.094 0.003 0.000 1.052 22 V CA -1.919 60.385 62.300 0.007 0.000 0.885 22 V CB 3.176 35.005 31.823 0.010 0.000 0.999 22 V HN -0.076 7.992 8.190 0.001 0.122 0.424 23 R N 7.413 127.916 120.500 0.003 0.000 3.387 23 R HA -0.357 3.984 4.340 0.002 0.000 0.254 23 R C -0.276 176.024 176.300 0.000 0.000 1.006 23 R CA 0.519 56.620 56.100 0.002 0.000 0.677 23 R CB -1.188 29.114 30.300 0.002 0.000 1.063 23 R HN 0.867 9.140 8.270 0.004 0.000 0.453 24 G N -4.748 104.052 108.800 -0.000 0.000 2.176 24 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.252 24 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.252 24 G C -1.186 173.711 174.900 -0.004 0.000 1.024 24 G CA -0.120 44.979 45.100 -0.002 0.000 0.755 24 G HN 0.159 8.439 8.290 0.000 0.010 0.507 25 S N -1.521 114.176 115.700 -0.005 0.000 2.823 25 S HA 0.196 4.660 4.470 -0.010 0.000 0.316 25 S C -2.589 172.003 174.600 -0.012 0.000 1.116 25 S CA -1.565 56.630 58.200 -0.008 0.000 0.911 25 S CB 3.177 66.373 63.200 -0.006 0.000 1.276 25 S HN -0.155 8.058 8.310 -0.002 0.095 0.565 26 c N 1.223 119.811 118.600 -0.021 0.000 2.455 26 c HA 0.216 4.773 4.570 -0.023 0.000 0.321 26 c C -1.312 172.752 174.090 -0.044 0.000 1.102 26 c CA -0.689 55.621 56.329 -0.031 0.000 1.413 26 c CB -0.694 41.792 42.510 -0.041 0.000 1.952 26 c HN 0.206 8.423 8.230 -0.022 0.000 0.428 27 Q N 6.119 125.900 119.800 -0.031 0.000 2.348 27 Q HA 0.465 4.770 4.340 -0.059 0.000 0.271 27 Q C -1.275 174.702 176.000 -0.039 0.000 1.067 27 Q CA -2.002 53.780 55.803 -0.035 0.000 0.839 27 Q CB 4.170 32.908 28.738 0.001 0.000 1.354 27 Q HN 0.276 8.538 8.270 -0.015 0.000 0.447 28 c N -1.358 117.200 118.600 -0.069 0.000 3.154 28 c HA 0.267 4.904 4.570 0.013 -0.059 0.312 28 c C -1.258 172.855 174.090 0.038 0.000 1.349 28 c CA -1.031 55.263 56.329 -0.059 0.000 1.518 28 c CB 4.233 46.570 42.510 -0.288 0.000 1.934 28 c HN 0.316 8.498 8.230 -0.080 0.000 0.462 29 R N -0.174 120.321 120.500 -0.009 0.000 2.807 29 R HA 0.363 4.739 4.340 0.060 0.000 0.276 29 R C -2.035 174.059 176.300 -0.344 0.000 0.979 29 R CA -1.096 54.945 56.100 -0.098 0.000 0.928 29 R CB 4.193 34.505 30.300 0.020 0.000 1.191 29 R HN 0.990 9.079 8.270 -0.102 0.120 0.471 30 R N 1.866 122.206 120.500 -0.266 0.000 2.562 30 R HA 0.227 4.304 4.340 -0.437 0.000 0.298 30 R C -1.534 174.613 176.300 -0.255 0.000 0.961 30 R CA -1.018 54.861 56.100 -0.369 0.000 0.881 30 R CB 2.462 32.495 30.300 -0.444 0.000 1.159 30 R HN 0.288 8.478 8.270 -0.133 0.000 0.450 31 T N 3.643 118.068 114.554 -0.215 0.000 2.949 31 T HA 0.324 4.676 4.350 0.004 0.000 0.287 31 T C -0.506 174.166 174.700 -0.048 0.000 1.034 31 T CA -1.162 60.912 62.100 -0.043 0.000 1.018 31 T CB 1.338 70.255 68.868 0.082 0.000 1.135 31 T HN 0.172 8.254 8.240 -0.264 0.000 0.532 32 S N -1.336 114.358 115.700 -0.011 0.000 2.819 32 S HA 0.336 4.786 4.470 -0.032 0.000 0.299 32 S C -1.070 173.530 174.600 -0.000 0.000 1.192 32 S CA -0.175 58.013 58.200 -0.020 0.000 0.847 32 S CB 1.707 64.887 63.200 -0.032 0.000 1.224 32 S HN 0.102 8.422 8.310 0.017 0.000 0.537 33 G N 0.000 108.797 108.800 -0.005 0.000 5.446 33 G HA2 0.000 nan 3.960 nan 0.000 0.244 33 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 33 G CA 0.000 45.101 45.100 0.001 0.000 0.502 33 G HN 0.000 8.282 8.290 -0.013 0.000 0.925