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 3hj2_1_B DATA FIRST_RESID 1 DATA SEQUENCE CGGAcYcRIP AcIAGERRYG TcIYQGRLWA Fcc 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.964 174.990 -0.044 0.000 1.270 1 C CA 0.000 58.999 59.018 -0.031 0.000 1.963 1 C CB 0.000 27.721 27.740 -0.032 0.000 2.134 2 G N 1.028 109.801 108.800 -0.045 0.000 2.539 2 G HA2 0.204 4.156 3.960 -0.012 0.000 0.256 2 G HA3 0.204 4.156 3.960 -0.012 0.000 0.256 2 G C 0.187 175.042 174.900 -0.075 0.000 1.233 2 G CA -0.058 45.010 45.100 -0.054 0.000 0.936 2 G HN 1.472 nan 8.290 nan 0.000 0.571 3 G N -0.724 108.021 108.800 -0.093 0.000 2.554 3 G HA2 0.591 4.544 3.960 -0.012 0.000 0.238 3 G HA3 0.591 4.544 3.960 -0.012 0.000 0.238 3 G C 0.891 175.674 174.900 -0.196 0.000 1.259 3 G CA 1.104 46.126 45.100 -0.130 0.000 0.843 3 G HN 2.065 nan 8.290 nan 0.000 0.582 4 A N 0.015 122.694 122.820 -0.235 0.000 2.469 4 A HA 0.455 4.768 4.320 -0.012 0.000 0.245 4 A C 0.767 178.057 177.584 -0.490 0.000 1.221 4 A CA 0.013 51.878 52.037 -0.288 0.000 0.946 4 A CB 0.053 18.951 19.000 -0.170 0.000 1.049 4 A HN 0.627 nan 8.150 nan 0.000 0.529 5 c N -1.461 116.783 118.600 -0.593 0.000 2.595 5 c HA 0.868 5.431 4.570 -0.012 0.000 0.338 5 c C -0.680 172.882 174.090 -0.879 0.000 1.219 5 c CA -0.778 55.124 56.329 -0.711 0.000 1.811 5 c CB 0.540 42.566 42.510 -0.807 0.000 2.313 5 c HN 0.512 nan 8.230 nan 0.000 0.499 6 Y N -1.292 118.814 120.300 -0.322 0.000 2.609 6 Y HA 0.547 5.084 4.550 -0.022 0.000 0.342 6 Y C -0.176 175.634 175.900 -0.149 0.000 1.058 6 Y CA -0.870 57.114 58.100 -0.194 0.000 1.055 6 Y CB 0.975 39.359 38.460 -0.128 0.000 1.292 6 Y HN 0.562 nan 8.280 nan 0.000 0.476 7 c N 2.380 121.017 118.600 0.062 0.000 2.322 7 c HA 0.716 5.279 4.570 -0.012 0.000 0.324 7 c C -0.267 173.978 174.090 0.259 0.000 1.284 7 c CA -0.950 55.435 56.329 0.093 0.000 1.606 7 c CB -0.233 42.101 42.510 -0.292 0.000 2.251 7 c HN 0.689 nan 8.230 nan 0.000 0.502 8 R N 2.729 123.488 120.500 0.431 0.000 2.744 8 R HA 0.748 5.081 4.340 -0.012 0.000 0.279 8 R C -1.465 175.066 176.300 0.386 0.000 0.977 8 R CA -0.624 55.726 56.100 0.417 0.000 0.906 8 R CB 2.022 32.435 30.300 0.187 0.000 1.197 8 R HN 0.610 nan 8.270 nan 0.000 0.463 9 I N 3.027 123.736 120.570 0.231 0.000 2.436 9 I HA 0.292 4.455 4.170 -0.012 0.000 0.289 9 I C -1.238 174.882 176.117 0.004 0.000 1.010 9 I CA -1.562 59.730 61.300 -0.012 0.000 1.098 9 I CB 2.410 40.221 38.000 -0.315 0.000 1.266 9 I HN 0.587 nan 8.210 nan 0.000 0.434 10 P HA 0.383 nan 4.420 nan 0.000 0.252 10 P C -0.132 177.181 177.300 0.023 0.000 1.211 10 P CA 0.271 63.362 63.100 -0.014 0.000 0.824 10 P CB 1.057 32.744 31.700 -0.022 0.000 1.077 11 A N -0.890 121.953 122.820 0.039 0.000 2.593 11 A HA 0.554 4.867 4.320 -0.012 0.000 0.290 11 A C -0.507 177.107 177.584 0.050 0.000 1.126 11 A CA -0.544 51.518 52.037 0.042 0.000 0.695 11 A CB 0.602 19.615 19.000 0.021 0.000 1.290 11 A HN 0.101 nan 8.150 nan 0.000 0.414 12 c N 0.476 119.102 118.600 0.043 0.000 2.705 12 c HA 0.477 5.040 4.570 -0.012 0.000 0.382 12 c C 1.116 175.213 174.090 0.013 0.000 1.322 12 c CA 0.058 56.408 56.329 0.035 0.000 2.290 12 c CB -0.843 41.684 42.510 0.029 0.000 2.650 12 c HN 0.728 nan 8.230 nan 0.000 0.695 13 I N 0.585 121.154 120.570 -0.002 0.000 3.502 13 I HA 0.694 4.857 4.170 -0.012 0.000 0.302 13 I C 0.470 176.582 176.117 -0.009 0.000 1.170 13 I CA -0.704 60.586 61.300 -0.017 0.000 0.953 13 I CB 0.323 38.294 38.000 -0.048 0.000 1.475 13 I HN 0.634 nan 8.210 nan 0.000 0.657 14 A N 1.298 124.110 122.820 -0.012 0.000 2.511 14 A HA 0.454 4.767 4.320 -0.012 0.000 0.242 14 A C 1.128 178.712 177.584 0.000 0.000 1.069 14 A CA 0.468 52.502 52.037 -0.006 0.000 0.763 14 A CB -0.747 18.248 19.000 -0.008 0.000 1.001 14 A HN 1.802 nan 8.150 nan 0.000 0.498 15 G N 1.435 110.240 108.800 0.009 0.000 2.194 15 G HA2 -0.166 3.787 3.960 -0.012 0.000 0.236 15 G HA3 -0.166 3.787 3.960 -0.012 0.000 0.236 15 G C -0.058 174.864 174.900 0.036 0.000 0.987 15 G CA 0.430 45.541 45.100 0.020 0.000 0.635 15 G HN 0.858 nan 8.290 nan 0.000 0.520 16 E N -0.566 119.655 120.200 0.034 0.000 2.244 16 E HA 0.719 5.061 4.350 -0.012 0.000 0.266 16 E C -0.194 176.425 176.600 0.031 0.000 0.914 16 E CA -1.064 55.369 56.400 0.055 0.000 0.794 16 E CB 1.752 31.486 29.700 0.056 0.000 1.210 16 E HN 0.188 nan 8.360 nan 0.000 0.414 17 R N 1.077 121.604 120.500 0.045 0.000 2.637 17 R HA 0.305 4.638 4.340 -0.012 0.000 0.291 17 R C -0.984 175.242 176.300 -0.124 0.000 0.963 17 R CA -0.731 55.315 56.100 -0.090 0.000 0.901 17 R CB 1.269 31.442 30.300 -0.212 0.000 1.160 17 R HN 0.397 nan 8.270 nan 0.000 0.457 18 R N 3.236 123.639 120.500 -0.163 0.000 2.316 18 R HA 0.104 4.437 4.340 -0.012 0.000 0.314 18 R C -0.407 175.764 176.300 -0.216 0.000 1.069 18 R CA 0.267 56.320 56.100 -0.078 0.000 0.959 18 R CB 0.401 30.694 30.300 -0.011 0.000 0.987 18 R HN 0.745 nan 8.270 nan 0.000 0.446 19 Y N 2.636 123.028 120.300 0.153 0.000 2.458 19 Y HA 0.333 4.888 4.550 0.007 0.000 0.254 19 Y C 1.233 177.275 175.900 0.237 0.000 1.120 19 Y CA 0.793 59.025 58.100 0.220 0.000 1.282 19 Y CB 1.542 40.180 38.460 0.297 0.000 1.109 19 Y HN 0.879 nan 8.280 nan 0.000 0.526 20 G N -1.167 107.852 108.800 0.364 0.000 2.452 20 G HA2 0.318 4.270 3.960 -0.012 0.000 0.224 20 G HA3 0.318 4.270 3.960 -0.012 0.000 0.224 20 G C -1.272 173.780 174.900 0.255 0.000 1.208 20 G CA -0.646 44.596 45.100 0.238 0.000 0.946 20 G HN -0.210 nan 8.290 nan 0.000 0.481 21 T N -0.410 114.248 114.554 0.174 0.000 2.893 21 T HA 0.576 4.919 4.350 -0.012 0.000 0.293 21 T C -0.680 174.113 174.700 0.155 0.000 1.027 21 T CA -0.229 61.986 62.100 0.191 0.000 0.988 21 T CB 1.444 70.394 68.868 0.135 0.000 1.043 21 T HN 0.803 nan 8.240 nan 0.000 0.461 22 c N 2.699 121.452 118.600 0.256 0.000 2.376 22 c HA 0.654 5.217 4.570 -0.012 0.000 0.335 22 c C 0.235 174.498 174.090 0.287 0.000 1.229 22 c CA -0.996 55.453 56.329 0.200 0.000 1.867 22 c CB -0.291 42.328 42.510 0.183 0.000 2.319 22 c HN 0.780 nan 8.230 nan 0.000 0.515 23 I N 2.908 123.600 120.570 0.202 0.000 2.328 23 I HA 0.322 4.485 4.170 -0.012 0.000 0.287 23 I C -0.833 175.440 176.117 0.259 0.000 1.012 23 I CA -0.136 61.307 61.300 0.237 0.000 1.195 23 I CB 0.333 38.412 38.000 0.132 0.000 1.350 23 I HN 0.641 nan 8.210 nan 0.000 0.464 24 Y N 6.128 126.555 120.300 0.212 0.000 2.361 24 Y HA 0.244 4.788 4.550 -0.010 0.000 0.328 24 Y C 0.019 176.080 175.900 0.268 0.000 1.044 24 Y CA -0.874 57.277 58.100 0.084 0.000 1.085 24 Y CB 1.138 39.400 38.460 -0.330 0.000 1.194 24 Y HN 0.535 nan 8.280 nan 0.000 0.438 25 Q N 4.459 124.000 119.800 -0.431 0.000 2.457 25 Q HA -0.217 4.116 4.340 -0.012 0.000 0.283 25 Q C 1.045 177.015 176.000 -0.050 0.000 1.234 25 Q CA 1.720 57.320 55.803 -0.339 0.000 0.877 25 Q CB -1.662 26.736 28.738 -0.567 0.000 1.250 25 Q HN 1.654 nan 8.270 nan 0.000 0.481 26 G N -0.460 108.353 108.800 0.020 0.000 2.176 26 G HA2 -0.340 3.613 3.960 -0.012 0.000 0.253 26 G HA3 -0.340 3.613 3.960 -0.012 0.000 0.253 26 G C 0.190 175.134 174.900 0.073 0.000 0.979 26 G CA 0.640 45.763 45.100 0.038 0.000 0.641 26 G HN 0.605 nan 8.290 nan 0.000 0.530 27 R N -0.940 119.661 120.500 0.170 0.000 2.885 27 R HA 0.841 5.174 4.340 -0.012 0.000 0.260 27 R C -0.778 175.662 176.300 0.234 0.000 1.107 27 R CA -1.146 55.021 56.100 0.112 0.000 0.978 27 R CB 1.021 31.284 30.300 -0.061 0.000 1.227 27 R HN 0.201 nan 8.270 nan 0.000 0.473 28 L N 0.583 121.829 121.223 0.039 0.000 2.309 28 L HA 0.544 4.877 4.340 -0.012 0.000 0.282 28 L C -1.178 175.690 176.870 -0.003 0.000 1.036 28 L CA -0.633 54.291 54.840 0.140 0.000 0.806 28 L CB 0.963 43.064 42.059 0.071 0.000 1.220 28 L HN 0.501 nan 8.230 nan 0.000 0.429 29 W N 0.773 122.139 121.300 0.110 0.000 3.031 29 W HA 0.684 5.333 4.660 -0.018 0.000 0.337 29 W C -0.380 176.216 176.519 0.128 0.000 1.187 29 W CA -0.848 56.569 57.345 0.119 0.000 1.166 29 W CB 1.544 31.092 29.460 0.146 0.000 1.437 29 W HN 0.427 nan 8.180 nan 0.000 0.551 30 A N 2.053 125.084 122.820 0.351 0.000 2.450 30 A HA 0.449 4.762 4.320 -0.012 0.000 0.255 30 A C -1.260 176.520 177.584 0.327 0.000 1.096 30 A CA -0.177 52.023 52.037 0.272 0.000 0.778 30 A CB -0.164 18.943 19.000 0.179 0.000 1.031 30 A HN 0.553 nan 8.150 nan 0.000 0.494 31 F N 3.646 123.694 119.950 0.163 0.000 2.371 31 F HA 0.508 5.032 4.527 -0.005 0.000 0.363 31 F C -0.317 175.591 175.800 0.179 0.000 1.122 31 F CA -0.885 57.201 58.000 0.144 0.000 1.129 31 F CB 0.520 39.592 39.000 0.119 0.000 1.173 31 F HN 0.517 nan 8.300 nan 0.000 0.489 32 c N 5.286 123.710 118.600 -0.293 0.000 2.455 32 c HA 0.770 5.333 4.570 -0.012 0.000 0.320 32 c C -0.453 173.517 174.090 -0.199 0.000 1.226 32 c CA -0.855 55.412 56.329 -0.103 0.000 1.569 32 c CB 0.030 42.560 42.510 0.034 0.000 2.200 32 c HN 0.994 nan 8.230 nan 0.000 0.491 33 c N 0.000 118.610 118.600 0.016 0.000 2.653 33 c HA 0.000 4.563 4.570 -0.012 0.000 0.325 33 c CA 0.000 56.314 56.329 -0.026 0.000 1.963 33 c CB 0.000 42.399 42.510 -0.186 0.000 2.134 33 c HN 0.000 nan 8.230 nan 0.000 0.568