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 2x9s_1_9 DATA FIRST_RESID 2 DATA SEQUENCE KVRASVKRIC DKCKVIRRHG RVYVICENPK HKQRQG 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.589 176.600 -0.019 0.000 0.988 2 K CA 0.000 56.290 56.287 0.006 0.000 0.838 2 K CB 0.000 32.505 32.500 0.009 0.000 1.064 3 V N 4.449 124.348 119.914 -0.025 0.000 2.328 3 V HA 0.625 4.745 4.120 -0.000 0.000 0.278 3 V C -0.156 175.915 176.094 -0.040 0.000 1.021 3 V CA -0.489 61.784 62.300 -0.046 0.000 0.838 3 V CB 0.744 32.541 31.823 -0.043 0.000 0.999 3 V HN 0.525 nan 8.190 nan 0.000 0.447 4 R N 3.921 124.392 120.500 -0.049 0.000 2.810 4 R HA 0.871 5.211 4.340 -0.000 0.000 0.266 4 R C 0.396 176.670 176.300 -0.045 0.000 1.061 4 R CA -0.285 55.791 56.100 -0.039 0.000 0.943 4 R CB 1.703 31.985 30.300 -0.030 0.000 1.237 4 R HN 0.356 nan 8.270 nan 0.000 0.459 5 A N 0.304 123.103 122.820 -0.034 0.000 1.984 5 A HA 0.092 4.412 4.320 -0.000 0.000 0.214 5 A C 0.849 178.414 177.584 -0.031 0.000 1.173 5 A CA 0.918 52.935 52.037 -0.032 0.000 0.673 5 A CB 0.016 19.001 19.000 -0.024 0.000 0.830 5 A HN 0.507 nan 8.150 nan 0.000 0.453 6 S N 0.765 116.448 115.700 -0.028 0.000 2.505 6 S HA 0.509 4.979 4.470 -0.000 0.000 0.280 6 S C -0.875 173.707 174.600 -0.029 0.000 1.197 6 S CA -0.427 57.757 58.200 -0.026 0.000 1.138 6 S CB 0.083 63.270 63.200 -0.021 0.000 1.010 6 S HN 0.121 nan 8.310 nan 0.000 0.480 7 V N 6.664 126.558 119.914 -0.032 0.000 2.407 7 V HA 0.538 4.658 4.120 -0.000 0.000 0.278 7 V C 0.123 176.201 176.094 -0.027 0.000 1.037 7 V CA -0.370 61.910 62.300 -0.033 0.000 0.900 7 V CB 1.324 33.121 31.823 -0.042 0.000 0.983 7 V HN 0.735 nan 8.190 nan 0.000 0.459 8 K N 3.618 123.999 120.400 -0.032 0.000 2.399 8 K HA 0.656 4.976 4.320 -0.000 0.000 0.260 8 K C -0.857 175.717 176.600 -0.044 0.000 1.049 8 K CA -1.238 55.030 56.287 -0.032 0.000 0.890 8 K CB 2.376 34.854 32.500 -0.035 0.000 1.430 8 K HN 0.449 nan 8.250 nan 0.000 0.459 9 R N 0.926 121.400 120.500 -0.043 0.000 2.298 9 R HA 0.257 4.597 4.340 -0.000 0.000 0.310 9 R C 0.821 177.058 176.300 -0.104 0.000 1.068 9 R CA -0.034 56.033 56.100 -0.055 0.000 0.957 9 R CB 0.373 30.656 30.300 -0.028 0.000 1.003 9 R HN 0.519 nan 8.270 nan 0.000 0.454 10 I N 1.552 122.003 120.570 -0.198 0.000 2.405 10 I HA -0.077 4.093 4.170 -0.000 0.000 0.236 10 I C 1.252 177.241 176.117 -0.214 0.000 1.071 10 I CA 0.495 61.603 61.300 -0.319 0.000 1.398 10 I CB -0.058 37.466 38.000 -0.793 0.000 1.162 10 I HN 0.661 nan 8.210 nan 0.000 0.432 11 C N 0.659 119.851 119.300 -0.179 0.000 2.352 11 C HA 0.244 4.704 4.460 -0.000 0.000 0.387 11 C C 1.953 176.959 174.990 0.026 0.000 1.294 11 C CA -0.541 58.487 59.018 0.018 0.000 2.137 11 C CB 1.030 28.893 27.740 0.205 0.000 2.146 11 C HN 0.641 nan 8.230 nan 0.000 0.559 12 D N 0.719 121.142 120.400 0.040 0.000 2.117 12 D HA -0.209 4.431 4.640 -0.000 0.000 0.197 12 D C 1.496 177.818 176.300 0.036 0.000 0.987 12 D CA 1.547 55.565 54.000 0.029 0.000 0.829 12 D CB -0.487 40.329 40.800 0.027 0.000 0.961 12 D HN 0.742 nan 8.370 nan 0.000 0.460 13 K N -0.280 120.152 120.400 0.054 0.000 2.439 13 K HA 0.050 4.370 4.320 -0.000 0.000 0.197 13 K C 0.579 177.216 176.600 0.060 0.000 1.041 13 K CA -0.156 56.162 56.287 0.052 0.000 0.970 13 K CB 0.016 32.547 32.500 0.052 0.000 0.773 13 K HN 0.144 nan 8.250 nan 0.000 0.479 14 C N 2.463 121.806 119.300 0.072 0.000 2.642 14 C HA 0.092 4.552 4.460 -0.000 0.000 0.420 14 C C 0.550 175.564 174.990 0.040 0.000 1.349 14 C CA -0.451 58.606 59.018 0.065 0.000 1.821 14 C CB -0.584 27.177 27.740 0.035 0.000 2.637 14 C HN 0.324 nan 8.230 nan 0.000 0.605 15 K N 2.367 122.793 120.400 0.044 0.000 2.316 15 K HA 0.607 4.927 4.320 -0.000 0.000 0.251 15 K C -1.386 175.240 176.600 0.045 0.000 0.934 15 K CA -0.510 55.799 56.287 0.037 0.000 0.802 15 K CB 1.339 33.859 32.500 0.033 0.000 1.171 15 K HN 0.450 nan 8.250 nan 0.000 0.426 16 V N 6.054 125.992 119.914 0.040 0.000 2.304 16 V HA 0.239 4.359 4.120 -0.000 0.000 0.262 16 V C 0.231 176.361 176.094 0.060 0.000 1.061 16 V CA -0.689 61.642 62.300 0.051 0.000 0.872 16 V CB 0.298 32.143 31.823 0.036 0.000 1.077 16 V HN 0.672 nan 8.190 nan 0.000 0.480 17 I N 4.528 125.149 120.570 0.084 0.000 2.797 17 I HA 0.522 4.692 4.170 -0.000 0.000 0.310 17 I C 0.488 176.684 176.117 0.132 0.000 0.990 17 I CA -0.442 60.907 61.300 0.081 0.000 1.228 17 I CB 1.571 39.600 38.000 0.049 0.000 1.406 17 I HN 0.572 nan 8.210 nan 0.000 0.534 18 R N 4.785 125.355 120.500 0.116 0.000 2.721 18 R HA 0.358 4.698 4.340 -0.000 0.000 0.272 18 R C -1.101 175.287 176.300 0.145 0.000 1.721 18 R CA -0.601 55.590 56.100 0.152 0.000 1.325 18 R CB 0.738 31.094 30.300 0.094 0.000 1.271 18 R HN 0.798 nan 8.270 nan 0.000 0.556 19 R N 1.916 122.537 120.500 0.202 0.000 2.637 19 R HA 0.395 4.735 4.340 -0.000 0.000 0.291 19 R C -0.777 175.732 176.300 0.349 0.000 0.963 19 R CA -0.732 55.483 56.100 0.191 0.000 0.901 19 R CB 0.844 31.174 30.300 0.049 0.000 1.160 19 R HN 0.572 nan 8.270 nan 0.000 0.457 20 H N 0.956 120.060 119.070 0.058 0.000 2.791 20 H HA -0.163 4.393 4.556 0.000 0.000 0.302 20 H C 1.249 176.630 175.328 0.087 0.000 1.198 20 H CA 1.609 57.698 56.048 0.069 0.000 1.145 20 H CB -1.578 28.231 29.762 0.077 0.000 1.385 20 H HN 1.217 nan 8.280 nan 0.000 0.409 21 G N -1.175 107.713 108.800 0.146 0.000 2.304 21 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.252 21 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.252 21 G C 0.629 175.595 174.900 0.111 0.000 1.014 21 G CA 0.450 45.611 45.100 0.102 0.000 0.619 21 G HN 0.638 nan 8.290 nan 0.000 0.525 22 R N -0.052 120.554 120.500 0.176 0.000 2.486 22 R HA 0.554 4.894 4.340 -0.000 0.000 0.286 22 R C -0.202 176.180 176.300 0.137 0.000 0.999 22 R CA -0.651 55.510 56.100 0.102 0.000 0.993 22 R CB 2.001 32.314 30.300 0.021 0.000 1.084 22 R HN 0.070 nan 8.270 nan 0.000 0.487 23 V N 4.087 124.001 119.914 -0.000 0.000 2.408 23 V HA 0.183 4.303 4.120 -0.000 0.000 0.267 23 V C -0.599 175.460 176.094 -0.057 0.000 1.047 23 V CA -0.037 62.283 62.300 0.033 0.000 0.937 23 V CB -0.070 31.752 31.823 -0.002 0.000 0.999 23 V HN 0.550 nan 8.190 nan 0.000 0.472 24 Y N 3.193 123.501 120.300 0.013 0.000 2.654 24 Y HA 0.749 5.299 4.550 -0.000 0.000 0.327 24 Y C 0.085 175.991 175.900 0.010 0.000 1.122 24 Y CA -1.056 57.049 58.100 0.009 0.000 1.227 24 Y CB 2.027 40.491 38.460 0.007 0.000 1.370 24 Y HN 0.263 nan 8.280 nan 0.000 0.528 25 V N 2.769 122.805 119.914 0.204 0.000 2.532 25 V HA 0.313 4.433 4.120 -0.000 0.000 0.294 25 V C -0.997 175.169 176.094 0.121 0.000 1.036 25 V CA -0.618 61.753 62.300 0.119 0.000 0.876 25 V CB 1.180 33.043 31.823 0.066 0.000 1.012 25 V HN 0.426 nan 8.190 nan 0.000 0.432 26 I N 4.171 124.797 120.570 0.093 0.000 2.488 26 I HA 0.759 4.929 4.170 -0.000 0.000 0.299 26 I C 0.096 176.255 176.117 0.069 0.000 0.984 26 I CA 0.133 61.474 61.300 0.069 0.000 1.250 26 I CB 1.606 39.629 38.000 0.038 0.000 1.389 26 I HN 0.801 nan 8.210 nan 0.000 0.488 27 C N 4.194 123.534 119.300 0.066 0.000 3.292 27 C HA 0.258 4.718 4.460 -0.000 0.000 0.338 27 C C 1.460 176.475 174.990 0.042 0.000 1.323 27 C CA -0.486 58.577 59.018 0.075 0.000 1.232 27 C CB 1.163 28.991 27.740 0.147 0.000 1.517 27 C HN 1.000 nan 8.230 nan 0.000 0.470 28 E N 1.637 121.855 120.200 0.031 0.000 2.012 28 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 28 E C 0.473 177.057 176.600 -0.027 0.000 1.007 28 E CA 1.878 58.278 56.400 0.001 0.000 0.816 28 E CB -0.118 29.582 29.700 -0.001 0.000 0.762 28 E HN 0.743 nan 8.360 nan 0.000 0.451 29 N N 0.653 119.308 118.700 -0.074 0.000 2.514 29 N HA 0.031 4.771 4.740 -0.000 0.000 0.277 29 N C -1.707 173.734 175.510 -0.114 0.000 1.126 29 N CA -1.066 51.904 53.050 -0.134 0.000 0.978 29 N CB 1.239 39.572 38.487 -0.257 0.000 1.106 29 N HN -0.122 nan 8.380 nan 0.000 0.461 30 P HA -0.230 nan 4.420 nan 0.000 0.214 30 P C 0.570 177.865 177.300 -0.008 0.000 1.163 30 P CA 1.596 64.681 63.100 -0.026 0.000 0.883 30 P CB 0.126 31.814 31.700 -0.020 0.000 0.788 31 K N -1.028 119.347 120.400 -0.042 0.000 2.318 31 K HA -0.202 4.118 4.320 -0.000 0.000 0.204 31 K C 2.050 178.735 176.600 0.142 0.000 1.044 31 K CA 1.442 57.739 56.287 0.016 0.000 0.932 31 K CB -0.604 31.888 32.500 -0.014 0.000 0.734 31 K HN 0.506 nan 8.250 nan 0.000 0.473 32 H N -0.655 118.422 119.070 0.012 0.000 2.548 32 H HA 0.080 4.636 4.556 -0.000 0.000 0.265 32 H C 0.095 175.435 175.328 0.020 0.000 0.969 32 H CA -0.451 55.605 56.048 0.013 0.000 1.155 32 H CB 0.389 30.159 29.762 0.013 0.000 1.394 32 H HN -0.037 nan 8.280 nan 0.000 0.570 33 K N 1.994 122.479 120.400 0.141 0.000 2.489 33 K HA 0.024 4.344 4.320 -0.000 0.000 0.278 33 K C -0.293 176.355 176.600 0.080 0.000 1.000 33 K CA 0.648 56.998 56.287 0.105 0.000 1.012 33 K CB 0.511 33.063 32.500 0.086 0.000 0.903 33 K HN 0.261 nan 8.250 nan 0.000 0.485 34 Q N 1.758 121.604 119.800 0.076 0.000 2.377 34 Q HA 0.372 4.712 4.340 -0.000 0.000 0.279 34 Q C -1.291 174.678 176.000 -0.052 0.000 1.049 34 Q CA -0.944 54.868 55.803 0.015 0.000 0.825 34 Q CB 2.726 31.463 28.738 -0.003 0.000 1.401 34 Q HN 0.363 nan 8.270 nan 0.000 0.404 35 R N 2.004 122.404 120.500 -0.167 0.000 2.500 35 R HA 0.204 4.544 4.340 -0.000 0.000 0.299 35 R C -1.228 174.900 176.300 -0.287 0.000 1.038 35 R CA -0.341 55.492 56.100 -0.446 0.000 0.903 35 R CB 1.693 31.694 30.300 -0.498 0.000 1.177 35 R HN 0.748 nan 8.270 nan 0.000 0.455 36 Q N 2.299 121.937 119.800 -0.270 0.000 2.330 36 Q HA 0.375 4.715 4.340 -0.000 0.000 0.279 36 Q C -0.398 175.519 176.000 -0.139 0.000 1.024 36 Q CA 1.072 56.781 55.803 -0.156 0.000 0.900 36 Q CB 0.885 29.553 28.738 -0.117 0.000 1.221 36 Q HN 0.912 nan 8.270 nan 0.000 0.396 37 G N 0.000 108.747 108.800 -0.089 0.000 5.446 37 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 37 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 37 G CA 0.000 45.060 45.100 -0.066 0.000 0.502 37 G HN 0.000 nan 8.290 nan 0.000 0.925