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 6ins_1_E DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC NRGFFYTPK 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 3.946 3.960 -0.023 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.111 45.100 0.018 0.000 0.502 2 I N 1.198 121.692 120.570 -0.127 0.000 2.068 2 I HA -0.195 3.961 4.170 -0.023 0.000 0.238 2 I C 2.607 178.643 176.117 -0.134 0.000 1.046 2 I CA 1.526 62.658 61.300 -0.280 0.000 1.306 2 I CB -1.118 36.551 38.000 -0.552 0.000 1.023 2 I HN 0.092 nan 8.210 nan 0.000 0.399 3 V N 1.106 120.964 119.914 -0.094 0.000 2.332 3 V HA -0.311 3.795 4.120 -0.023 0.000 0.248 3 V C 2.728 178.817 176.094 -0.009 0.000 1.055 3 V CA 2.454 64.736 62.300 -0.030 0.000 1.038 3 V CB -0.666 31.143 31.823 -0.023 0.000 0.651 3 V HN 0.565 nan 8.190 nan 0.000 0.450 4 E N -1.076 119.121 120.200 -0.006 0.000 2.106 4 E HA -0.254 4.082 4.350 -0.023 0.000 0.192 4 E C 2.213 178.827 176.600 0.023 0.000 0.984 4 E CA 1.298 57.703 56.400 0.010 0.000 0.806 4 E CB -0.088 29.618 29.700 0.010 0.000 0.750 4 E HN 0.644 nan 8.360 nan 0.000 0.458 5 Q N -0.272 119.550 119.800 0.037 0.000 1.965 5 Q HA -0.111 4.215 4.340 -0.023 0.000 0.200 5 Q C 1.982 178.012 176.000 0.051 0.000 0.981 5 Q CA 1.774 57.615 55.803 0.063 0.000 0.834 5 Q CB -0.003 28.810 28.738 0.125 0.000 0.900 5 Q HN 0.415 nan 8.270 nan 0.000 0.426 6 c N -0.822 117.799 118.600 0.035 0.000 2.855 6 c HA 0.198 4.754 4.570 -0.023 0.000 0.279 6 c C 2.072 176.170 174.090 0.013 0.000 1.270 6 c CA -0.731 55.614 56.329 0.026 0.000 1.702 6 c CB -0.919 41.598 42.510 0.012 0.000 1.949 6 c HN 0.574 nan 8.230 nan 0.000 0.618 7 C N -0.994 118.314 119.300 0.012 0.000 2.700 7 C HA 0.038 4.484 4.460 -0.023 0.000 0.297 7 C C 2.761 177.757 174.990 0.010 0.000 1.293 7 C CA 0.870 59.893 59.018 0.010 0.000 1.756 7 C CB -0.945 26.802 27.740 0.010 0.000 2.210 7 C HN 0.656 nan 8.230 nan 0.000 0.553 8 T N 0.587 115.149 114.554 0.013 0.000 3.044 8 T HA 0.089 4.425 4.350 -0.023 0.000 0.255 8 T C 0.624 175.332 174.700 0.014 0.000 1.073 8 T CA 0.820 62.928 62.100 0.013 0.000 1.125 8 T CB 0.010 68.886 68.868 0.013 0.000 0.908 8 T HN 0.564 nan 8.240 nan 0.000 0.480 9 S N 0.341 116.052 115.700 0.018 0.000 2.566 9 S HA 0.691 5.147 4.470 -0.023 0.000 0.298 9 S C -0.614 174.000 174.600 0.023 0.000 1.083 9 S CA -0.946 57.267 58.200 0.021 0.000 0.978 9 S CB 1.714 64.930 63.200 0.025 0.000 1.073 9 S HN 0.285 nan 8.310 nan 0.000 0.491 10 I N 0.741 121.325 120.570 0.024 0.000 2.581 10 I HA 0.331 4.487 4.170 -0.023 0.000 0.288 10 I C -0.471 175.669 176.117 0.038 0.000 1.047 10 I CA -0.313 61.002 61.300 0.026 0.000 1.374 10 I CB 0.647 38.660 38.000 0.023 0.000 1.423 10 I HN 0.544 nan 8.210 nan 0.000 0.549 11 c N 4.349 122.973 118.600 0.039 0.000 2.397 11 c HA 0.444 5.000 4.570 -0.023 0.000 0.325 11 c C 0.456 174.572 174.090 0.044 0.000 1.201 11 c CA -0.654 55.709 56.329 0.056 0.000 1.377 11 c CB 0.879 43.428 42.510 0.066 0.000 2.038 11 c HN 0.922 nan 8.230 nan 0.000 0.457 12 S N 2.911 118.648 115.700 0.062 0.000 2.681 12 S HA 0.408 4.864 4.470 -0.023 0.000 0.270 12 S C 1.117 175.699 174.600 -0.030 0.000 1.209 12 S CA -0.616 57.606 58.200 0.037 0.000 0.988 12 S CB 0.436 63.720 63.200 0.141 0.000 1.006 12 S HN 0.909 nan 8.310 nan 0.000 0.558 13 L N -0.873 120.247 121.223 -0.172 0.000 2.191 13 L HA -0.015 4.311 4.340 -0.023 0.000 0.212 13 L C 1.870 178.564 176.870 -0.292 0.000 1.103 13 L CA 1.392 56.070 54.840 -0.271 0.000 0.769 13 L CB -0.700 41.136 42.059 -0.371 0.000 0.908 13 L HN 0.690 nan 8.230 nan 0.000 0.438 14 Y N 0.389 120.699 120.300 0.018 0.000 2.184 14 Y HA -0.156 4.383 4.550 -0.018 0.000 0.290 14 Y C 2.912 178.818 175.900 0.011 0.000 1.129 14 Y CA 1.817 59.923 58.100 0.011 0.000 1.144 14 Y CB -0.663 37.801 38.460 0.007 0.000 0.995 14 Y HN 0.324 nan 8.280 nan 0.000 0.513 15 Q N -0.183 119.710 119.800 0.155 0.000 2.230 15 Q HA -0.074 4.252 4.340 -0.023 0.000 0.202 15 Q C 1.913 177.978 176.000 0.107 0.000 0.963 15 Q CA 0.736 56.605 55.803 0.109 0.000 0.866 15 Q CB -0.066 28.741 28.738 0.116 0.000 0.931 15 Q HN 0.483 nan 8.270 nan 0.000 0.452 16 L N 0.205 121.502 121.223 0.122 0.000 2.240 16 L HA -0.078 4.248 4.340 -0.023 0.000 0.211 16 L C 1.496 178.460 176.870 0.157 0.000 1.106 16 L CA 0.784 55.756 54.840 0.219 0.000 0.793 16 L CB -0.162 41.948 42.059 0.085 0.000 0.927 16 L HN 0.236 nan 8.230 nan 0.000 0.446 17 E N 0.165 120.398 120.200 0.054 0.000 2.515 17 E HA -0.121 4.215 4.350 -0.023 0.000 0.201 17 E C 1.429 178.023 176.600 -0.010 0.000 1.071 17 E CA 0.117 56.540 56.400 0.039 0.000 0.880 17 E CB -0.106 29.615 29.700 0.034 0.000 0.828 17 E HN 0.529 nan 8.360 nan 0.000 0.540 18 N N 0.795 119.425 118.700 -0.117 0.000 2.069 18 N HA -0.186 4.540 4.740 -0.023 0.000 0.191 18 N C 1.204 176.544 175.510 -0.284 0.000 1.031 18 N CA 1.274 54.142 53.050 -0.303 0.000 0.852 18 N CB -0.382 37.752 38.487 -0.589 0.000 1.018 18 N HN 0.338 nan 8.380 nan 0.000 0.423 19 Y N 0.980 121.307 120.300 0.045 0.000 2.632 19 Y HA 0.047 4.585 4.550 -0.020 0.000 0.301 19 Y C 1.197 177.172 175.900 0.125 0.000 1.172 19 Y CA -0.493 57.652 58.100 0.075 0.000 1.328 19 Y CB -0.573 37.919 38.460 0.052 0.000 1.016 19 Y HN 0.009 nan 8.280 nan 0.000 0.529 20 C N 0.600 120.026 119.300 0.210 0.000 2.362 20 C HA 0.175 4.621 4.460 -0.023 0.000 0.363 20 C C 1.638 176.743 174.990 0.192 0.000 1.220 20 C CA -0.933 58.221 59.018 0.227 0.000 2.379 20 C CB 0.993 28.826 27.740 0.155 0.000 2.351 20 C HN 0.418 nan 8.230 nan 0.000 0.582 21 N N 0.476 119.309 118.700 0.221 0.000 2.178 21 N HA 0.024 4.750 4.740 -0.023 0.000 0.189 21 N C 0.941 176.517 175.510 0.109 0.000 1.048 21 N CA 0.931 54.085 53.050 0.173 0.000 0.855 21 N CB -0.188 38.429 38.487 0.217 0.000 1.028 21 N HN 0.683 nan 8.380 nan 0.000 0.441 22 R N -2.158 118.396 120.500 0.089 0.000 2.777 22 R HA -0.064 4.263 4.340 -0.023 0.000 0.454 22 R C 0.902 177.280 176.300 0.130 0.000 0.458 22 R CA 0.393 56.554 56.100 0.101 0.000 1.408 22 R CB -1.937 28.425 30.300 0.103 0.000 2.024 22 R HN 0.489 nan 8.270 nan 0.000 0.319 23 G N 0.638 109.530 108.800 0.153 0.000 2.692 23 G HA2 -0.089 3.857 3.960 -0.023 0.000 0.248 23 G HA3 -0.089 3.857 3.960 -0.023 0.000 0.248 23 G C -0.114 174.973 174.900 0.312 0.000 1.340 23 G CA 0.377 45.560 45.100 0.138 0.000 0.896 23 G HN 0.802 nan 8.290 nan 0.000 0.570 24 F N -4.053 115.949 119.950 0.087 0.000 2.831 24 F HA 0.826 5.336 4.527 -0.028 0.000 0.318 24 F C -1.241 174.645 175.800 0.144 0.000 1.174 24 F CA -2.122 55.992 58.000 0.189 0.000 0.918 24 F CB 0.910 40.012 39.000 0.169 0.000 1.364 24 F HN 0.563 nan 8.300 nan 0.000 0.475 25 F N 1.306 121.437 119.950 0.302 0.000 2.518 25 F HA 0.479 4.994 4.527 -0.021 0.000 0.323 25 F C -1.244 174.776 175.800 0.367 0.000 1.129 25 F CA -0.920 57.200 58.000 0.200 0.000 0.920 25 F CB 1.793 40.865 39.000 0.120 0.000 1.160 25 F HN 0.559 nan 8.300 nan 0.000 0.440 26 Y N 2.490 122.976 120.300 0.310 0.000 2.335 26 Y HA 0.610 5.156 4.550 -0.007 0.000 0.338 26 Y C -0.660 175.332 175.900 0.153 0.000 0.977 26 Y CA -0.653 57.592 58.100 0.241 0.000 1.114 26 Y CB 1.457 40.069 38.460 0.254 0.000 1.182 26 Y HN 0.527 nan 8.280 nan 0.000 0.463 27 T N 8.748 123.017 114.554 -0.475 0.000 2.930 27 T HA 0.207 4.543 4.350 -0.023 0.000 0.313 27 T C -2.233 172.119 174.700 -0.581 0.000 1.019 27 T CA -1.311 60.574 62.100 -0.359 0.000 1.004 27 T CB 1.407 70.213 68.868 -0.104 0.000 0.987 27 T HN 0.472 nan 8.240 nan 0.000 0.456 28 P HA -0.094 nan 4.420 nan 0.000 0.245 28 P C 0.109 177.300 177.300 -0.180 0.000 1.203 28 P CA 0.697 63.597 63.100 -0.333 0.000 0.754 28 P CB 0.084 31.738 31.700 -0.077 0.000 0.896 29 K N 0.000 120.298 120.400 -0.170 0.000 0.000 29 K HA 0.000 4.306 4.320 -0.023 0.000 0.000 29 K CA 0.000 56.238 56.287 -0.081 0.000 0.000 29 K CB 0.000 32.470 32.500 -0.050 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000