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 2k1v_1_B DATA FIRST_RESID 1 DATA SEQUENCE RAAPYGVRLC GREFIRAVIF TCGGSRW 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 R HA 0.000 4.269 4.340 -0.118 0.000 0.208 1 R C 0.000 176.249 176.300 -0.085 0.000 0.893 1 R CA 0.000 56.048 56.100 -0.086 0.000 0.921 1 R CB 0.000 30.261 30.300 -0.065 0.000 0.687 2 A N -0.395 122.370 122.820 -0.092 0.000 1.878 2 A HA 0.083 4.371 4.320 -0.052 0.000 0.213 2 A C -0.080 177.450 177.584 -0.091 0.000 1.192 2 A CA 0.333 52.327 52.037 -0.072 0.000 0.619 2 A CB 0.321 19.291 19.000 -0.051 0.000 0.837 2 A HN -0.158 7.931 8.150 -0.102 0.000 0.446 3 A N -0.263 122.457 122.820 -0.167 0.000 2.354 3 A HA 0.408 4.680 4.320 -0.080 0.000 0.269 3 A C -1.394 176.061 177.584 -0.215 0.000 1.109 3 A CA -1.835 50.083 52.037 -0.199 0.000 0.800 3 A CB 0.004 18.786 19.000 -0.363 0.000 1.045 3 A HN -0.235 7.792 8.150 -0.206 0.000 0.489 4 P HA -0.138 4.263 4.420 -0.031 0.000 0.215 4 P C -0.461 176.832 177.300 -0.012 0.000 1.153 4 P CA 1.020 64.109 63.100 -0.018 0.000 0.853 4 P CB 0.084 31.814 31.700 0.052 0.000 0.788 5 Y N -1.927 118.376 120.300 0.005 0.000 2.397 5 Y HA 0.048 4.600 4.550 0.004 0.000 0.335 5 Y C -0.586 175.318 175.900 0.007 0.000 1.213 5 Y CA -1.414 56.689 58.100 0.006 0.000 1.391 5 Y CB 0.295 38.759 38.460 0.007 0.000 1.293 5 Y HN -0.526 7.852 8.280 0.162 0.000 0.557 6 G N 2.057 110.909 108.800 0.087 0.000 2.746 6 G HA2 0.009 3.920 3.960 -0.081 0.000 0.297 6 G HA3 0.009 3.947 3.960 -0.035 0.000 0.297 6 G C -1.530 173.424 174.900 0.090 0.000 1.426 6 G CA -0.403 44.702 45.100 0.008 0.000 0.989 6 G HN 0.014 8.408 8.290 0.174 0.000 0.520 7 V N 1.349 121.312 119.914 0.082 0.000 2.735 7 V HA 0.256 4.415 4.120 0.066 0.000 0.310 7 V C -0.640 175.479 176.094 0.042 0.000 1.061 7 V CA -2.079 60.266 62.300 0.074 0.000 0.913 7 V CB 3.119 35.001 31.823 0.098 0.000 1.005 7 V HN -0.002 8.225 8.190 0.061 0.000 0.428 8 R N 6.063 126.578 120.500 0.026 0.000 2.343 8 R HA 0.020 4.357 4.340 -0.004 0.000 0.326 8 R C -0.593 175.719 176.300 0.020 0.000 1.055 8 R CA -0.307 55.799 56.100 0.009 0.000 0.961 8 R CB -1.299 29.001 30.300 -0.000 0.000 0.978 8 R HN 0.184 8.470 8.270 0.027 0.000 0.443 9 L N 3.815 125.055 121.223 0.029 0.000 2.385 9 L HA 0.283 4.661 4.340 0.063 0.000 0.273 9 L C -0.931 175.964 176.870 0.042 0.000 0.990 9 L CA -0.531 54.361 54.840 0.087 0.000 0.821 9 L CB 2.317 44.520 42.059 0.239 0.000 1.279 9 L HN 0.135 8.366 8.230 0.002 0.000 0.412 10 C N 1.129 120.469 119.300 0.067 0.000 2.994 10 C HA 0.263 4.687 4.460 -0.060 0.000 0.305 10 C C 0.679 175.723 174.990 0.089 0.000 1.251 10 C CA -0.753 58.279 59.018 0.022 0.000 1.478 10 C CB 3.041 30.770 27.740 -0.017 0.000 1.922 10 C HN 0.537 8.812 8.230 0.074 0.000 0.472 11 G N 2.800 111.651 108.800 0.084 0.000 2.634 11 G HA2 -0.487 3.533 3.960 0.100 0.000 0.309 11 G HA3 -0.487 3.511 3.960 0.063 0.000 0.309 11 G C 0.131 175.114 174.900 0.137 0.000 1.265 11 G CA 1.984 47.145 45.100 0.102 0.000 0.998 11 G HN 0.209 8.515 8.290 0.026 0.000 0.551 12 R N 1.949 122.492 120.500 0.071 0.000 2.115 12 R HA -0.218 4.145 4.340 0.038 0.000 0.230 12 R C 2.428 178.714 176.300 -0.023 0.000 1.111 12 R CA 2.587 58.707 56.100 0.033 0.000 0.976 12 R CB -0.448 29.872 30.300 0.033 0.000 0.870 12 R HN 0.396 8.700 8.270 0.057 0.000 0.445 13 E N 0.096 120.291 120.200 -0.008 0.000 2.077 13 E HA -0.281 3.994 4.350 -0.125 0.000 0.193 13 E C 2.018 178.581 176.600 -0.062 0.000 0.989 13 E CA 3.030 59.394 56.400 -0.061 0.000 0.800 13 E CB -0.748 28.933 29.700 -0.031 0.000 0.746 13 E HN -0.283 8.067 8.360 0.022 0.024 0.452 14 F N 0.838 120.721 119.950 -0.111 0.000 2.075 14 F HA -0.297 4.165 4.527 -0.107 0.000 0.297 14 F C 1.285 176.996 175.800 -0.149 0.000 1.113 14 F CA 2.769 60.702 58.000 -0.111 0.000 1.218 14 F CB 0.118 39.070 39.000 -0.080 0.000 0.984 14 F HN -0.642 7.654 8.300 0.184 0.114 0.472 15 I N -1.157 119.070 120.570 -0.572 0.000 2.286 15 I HA -0.611 2.877 4.170 -1.138 0.000 0.248 15 I C 2.118 177.882 176.117 -0.587 0.000 1.115 15 I CA 3.870 64.726 61.300 -0.741 0.000 1.392 15 I CB -0.484 37.256 38.000 -0.433 0.000 1.065 15 I HN -0.576 7.544 8.210 -0.149 0.000 0.418 16 R N -1.077 119.196 120.500 -0.379 0.000 2.096 16 R HA -0.300 3.893 4.340 -0.246 0.000 0.235 16 R C 2.355 178.424 176.300 -0.384 0.000 1.127 16 R CA 2.367 58.271 56.100 -0.327 0.000 0.968 16 R CB -0.990 29.123 30.300 -0.313 0.000 0.861 16 R HN 0.374 8.362 8.270 -0.290 0.108 0.440 17 A N -0.867 121.711 122.820 -0.403 0.000 1.972 17 A HA -0.183 3.931 4.320 -0.345 0.000 0.219 17 A C 2.218 179.704 177.584 -0.163 0.000 1.169 17 A CA 3.105 54.974 52.037 -0.280 0.000 0.635 17 A CB -1.003 17.887 19.000 -0.185 0.000 0.810 17 A HN -0.079 7.765 8.150 -0.374 0.081 0.446 18 V N -0.188 119.529 119.914 -0.328 0.000 2.358 18 V HA -0.453 3.545 4.120 -0.202 0.000 0.246 18 V C 1.932 177.888 176.094 -0.229 0.000 1.047 18 V CA 4.882 66.993 62.300 -0.315 0.000 1.035 18 V CB -0.240 31.261 31.823 -0.536 0.000 0.658 18 V HN -0.554 7.237 8.190 -0.480 0.111 0.452 19 I N -0.199 120.197 120.570 -0.291 0.000 2.394 19 I HA -0.327 3.707 4.170 -0.228 0.000 0.251 19 I C 2.322 178.473 176.117 0.057 0.000 1.136 19 I CA 0.835 62.018 61.300 -0.194 0.000 1.425 19 I CB -1.508 36.308 38.000 -0.307 0.000 1.079 19 I HN -0.252 7.649 8.210 -0.396 0.072 0.425 20 F N 1.030 120.895 119.950 -0.140 0.000 2.095 20 F HA -0.387 4.108 4.527 -0.054 0.000 0.298 20 F C 2.203 177.967 175.800 -0.059 0.000 1.104 20 F CA 3.460 61.415 58.000 -0.076 0.000 1.232 20 F CB -0.712 38.249 39.000 -0.065 0.000 0.987 20 F HN 0.486 8.706 8.300 0.217 0.211 0.475 21 T N -0.033 114.595 114.554 0.124 0.000 2.821 21 T HA -0.315 4.070 4.350 0.059 0.000 0.267 21 T C 1.594 176.303 174.700 0.014 0.000 1.046 21 T CA 3.578 65.710 62.100 0.054 0.000 1.139 21 T CB -0.140 68.753 68.868 0.042 0.000 0.871 21 T HN -0.194 8.119 8.240 0.122 0.000 0.454 22 C N -0.112 119.185 119.300 -0.006 0.000 2.419 22 C HA -0.202 4.254 4.460 -0.006 0.000 0.281 22 C C 0.485 175.474 174.990 -0.002 0.000 1.336 22 C CA 1.264 60.276 59.018 -0.010 0.000 1.770 22 C CB -0.729 26.993 27.740 -0.030 0.000 1.929 22 C HN -0.122 7.889 8.230 -0.014 0.210 0.509 23 G N -0.108 108.683 108.800 -0.015 0.000 2.164 23 G HA2 -0.252 3.664 3.960 -0.073 0.000 0.212 23 G HA3 -0.252 3.694 3.960 -0.025 0.000 0.212 23 G C 0.069 174.954 174.900 -0.024 0.000 1.031 23 G CA -0.037 45.041 45.100 -0.036 0.000 0.730 23 G HN -0.356 7.770 8.290 -0.012 0.156 0.501 24 G N -0.122 108.676 108.800 -0.003 0.000 2.351 24 G HA2 -0.375 3.641 3.960 0.093 0.000 0.297 24 G HA3 -0.375 3.591 3.960 0.009 0.000 0.297 24 G C 0.459 175.413 174.900 0.090 0.000 1.054 24 G CA 0.296 45.424 45.100 0.047 0.000 1.123 24 G HN 0.008 8.296 8.290 -0.003 0.000 0.512 25 S N -0.145 115.634 115.700 0.132 0.000 2.353 25 S HA -0.269 4.254 4.470 0.088 0.000 0.222 25 S C 0.543 175.240 174.600 0.162 0.000 1.035 25 S CA 1.961 60.247 58.200 0.143 0.000 1.025 25 S CB 0.393 63.695 63.200 0.170 0.000 0.902 25 S HN 0.357 8.741 8.310 0.122 0.000 0.440 26 R N -4.279 116.390 120.500 0.282 0.000 2.418 26 R HA 0.300 4.682 4.340 0.069 0.000 0.218 26 R C -2.436 173.876 176.300 0.020 0.000 1.151 26 R CA -0.315 55.849 56.100 0.107 0.000 1.221 26 R CB -0.577 29.712 30.300 -0.019 0.000 1.366 26 R HN -0.366 8.212 8.270 0.514 0.000 0.767 27 W N 0.000 121.307 121.300 0.011 0.000 2.388 27 W HA 0.000 4.667 4.660 0.012 0.000 0.303 27 W CA 0.000 57.356 57.345 0.018 0.000 1.226 27 W CB 0.000 29.472 29.460 0.019 0.000 1.126 27 W HN 0.000 8.405 8.180 0.374 0.000 0.535