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 1dsj_1_A DATA FIRST_RESID 50 DATA SEQUENCE YGDTWAGVEA IIRILQQLLF IHFRIG 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 50 Y HA 0.000 4.592 4.550 0.071 0.000 0.201 50 Y C 0.000 175.981 175.900 0.135 0.000 1.272 50 Y CA 0.000 58.147 58.100 0.079 0.000 1.940 50 Y CB 0.000 38.496 38.460 0.060 0.000 1.050 51 G N 1.890 110.695 108.800 0.008 0.000 4.207 51 G HA2 -0.146 4.040 3.960 0.376 0.000 0.222 51 G HA3 -0.146 3.902 3.960 0.147 0.000 0.222 51 G C -1.182 173.882 174.900 0.274 0.000 0.850 51 G CA 0.363 45.581 45.100 0.198 0.000 1.149 51 G HN 0.321 8.604 8.290 -0.010 0.000 0.751 52 D N -0.323 120.162 120.400 0.140 0.000 2.423 52 D HA 0.097 4.821 4.640 0.141 0.000 0.208 52 D C 1.694 178.026 176.300 0.053 0.000 1.068 52 D CA 0.593 54.657 54.000 0.107 0.000 0.860 52 D CB 0.349 41.180 40.800 0.052 0.000 0.992 52 D HN -0.228 8.173 8.370 0.051 0.000 0.504 53 T N 1.106 115.617 114.554 -0.070 0.000 3.113 53 T HA -0.131 4.152 4.350 -0.112 0.000 0.263 53 T C 1.619 176.176 174.700 -0.238 0.000 1.143 53 T CA 1.481 63.463 62.100 -0.197 0.000 1.090 53 T CB -0.292 68.384 68.868 -0.320 0.000 0.922 53 T HN -0.068 8.114 8.240 -0.097 0.000 0.521 54 W N 0.608 121.866 121.300 -0.069 0.000 2.468 54 W HA -0.263 4.363 4.660 -0.058 0.000 0.262 54 W C 0.686 177.181 176.519 -0.040 0.000 1.241 54 W CA 1.732 59.044 57.345 -0.056 0.000 1.232 54 W CB -0.920 28.506 29.460 -0.057 0.000 1.124 54 W HN -0.146 8.013 8.180 0.109 0.087 0.597 55 A N -1.138 121.758 122.820 0.127 0.000 2.019 55 A HA -0.270 4.104 4.320 0.091 0.000 0.219 55 A C 2.123 179.726 177.584 0.032 0.000 1.164 55 A CA 2.808 54.888 52.037 0.072 0.000 0.644 55 A CB -1.074 17.951 19.000 0.042 0.000 0.805 55 A HN -0.133 7.922 8.150 0.109 0.160 0.449 56 G N -1.659 107.135 108.800 -0.011 0.000 2.404 56 G HA2 -0.240 3.707 3.960 -0.021 0.000 0.214 56 G HA3 -0.240 3.678 3.960 -0.070 0.000 0.214 56 G C 1.771 176.660 174.900 -0.018 0.000 1.189 56 G CA 1.542 46.621 45.100 -0.035 0.000 0.789 56 G HN -0.298 7.819 8.290 -0.035 0.153 0.533 57 V N 3.355 123.256 119.914 -0.023 0.000 2.282 57 V HA -0.573 3.541 4.120 -0.010 0.000 0.249 57 V C 1.882 178.017 176.094 0.069 0.000 1.057 57 V CA 4.142 66.459 62.300 0.028 0.000 1.032 57 V CB -0.364 31.520 31.823 0.101 0.000 0.645 57 V HN -0.781 7.311 8.190 -0.067 0.058 0.447 58 E N -1.794 118.463 120.200 0.094 0.000 2.209 58 E HA -0.378 4.016 4.350 0.072 0.000 0.196 58 E C 2.315 178.938 176.600 0.039 0.000 0.993 58 E CA 3.097 59.539 56.400 0.071 0.000 0.819 58 E CB -0.652 29.091 29.700 0.071 0.000 0.745 58 E HN 0.336 8.657 8.360 0.119 0.110 0.477 59 A N -1.783 121.054 122.820 0.028 0.000 2.014 59 A HA -0.135 4.195 4.320 0.018 0.000 0.218 59 A C 1.565 179.158 177.584 0.014 0.000 1.163 59 A CA 2.575 54.622 52.037 0.016 0.000 0.652 59 A CB -0.561 18.444 19.000 0.007 0.000 0.808 59 A HN -0.058 7.939 8.150 0.028 0.170 0.449 60 I N -2.014 118.565 120.570 0.015 0.000 2.235 60 I HA -0.352 3.823 4.170 0.008 0.000 0.241 60 I C 2.019 178.146 176.117 0.017 0.000 1.085 60 I CA 3.238 64.546 61.300 0.012 0.000 1.378 60 I CB 0.339 38.343 38.000 0.006 0.000 1.076 60 I HN -0.504 7.566 8.210 0.018 0.151 0.415 61 I N -1.746 118.839 120.570 0.026 0.000 2.264 61 I HA -0.434 3.747 4.170 0.018 0.000 0.248 61 I C 2.027 178.155 176.117 0.018 0.000 1.111 61 I CA 3.471 64.784 61.300 0.023 0.000 1.382 61 I CB -0.808 37.212 38.000 0.033 0.000 1.060 61 I HN 0.097 8.327 8.210 0.034 0.000 0.418 62 R N -1.450 119.062 120.500 0.020 0.000 2.185 62 R HA -0.252 4.096 4.340 0.014 0.000 0.247 62 R C 1.175 177.489 176.300 0.023 0.000 1.159 62 R CA 2.895 59.006 56.100 0.018 0.000 0.988 62 R CB 0.137 30.448 30.300 0.018 0.000 0.871 62 R HN -0.178 7.996 8.270 0.023 0.110 0.458 63 I N -3.646 116.938 120.570 0.024 0.000 4.050 63 I HA 0.094 4.288 4.170 0.039 0.000 0.327 63 I C -1.097 175.037 176.117 0.029 0.000 1.473 63 I CA -1.633 59.684 61.300 0.030 0.000 1.124 63 I CB 0.554 38.569 38.000 0.025 0.000 1.129 63 I HN -0.346 7.724 8.210 0.020 0.152 0.428 64 L N 1.636 122.872 121.223 0.022 0.000 1.958 64 L HA -0.123 4.222 4.340 0.010 0.000 0.215 64 L C 0.636 177.517 176.870 0.018 0.000 1.146 64 L CA 2.548 57.396 54.840 0.013 0.000 1.182 64 L CB 0.471 42.534 42.059 0.006 0.000 1.060 64 L HN -0.192 7.841 8.230 0.020 0.209 0.623 65 Q N -2.346 117.459 119.800 0.008 0.000 2.576 65 Q HA -0.371 3.968 4.340 -0.002 0.000 0.218 65 Q C 2.194 178.252 176.000 0.096 0.000 0.983 65 Q CA 2.570 58.385 55.803 0.020 0.000 0.920 65 Q CB -1.640 27.093 28.738 -0.008 0.000 0.973 65 Q HN 0.420 8.689 8.270 -0.001 0.000 0.528 66 Q N 1.166 121.022 119.800 0.095 0.000 2.123 66 Q HA -0.184 4.291 4.340 0.226 0.000 0.199 66 Q C 2.577 178.692 176.000 0.192 0.000 0.966 66 Q CA 3.126 59.027 55.803 0.163 0.000 0.845 66 Q CB -0.578 28.223 28.738 0.105 0.000 0.907 66 Q HN 0.195 8.390 8.270 0.060 0.111 0.439 67 L N -1.435 119.861 121.223 0.122 0.000 2.179 67 L HA -0.222 4.186 4.340 0.113 0.000 0.208 67 L C 2.006 178.961 176.870 0.142 0.000 1.096 67 L CA 2.536 57.444 54.840 0.114 0.000 0.779 67 L CB -0.230 41.877 42.059 0.081 0.000 0.922 67 L HN -0.309 7.964 8.230 0.090 0.011 0.443 68 L N -1.417 119.873 121.223 0.111 0.000 2.131 68 L HA -0.297 4.142 4.340 0.165 0.000 0.206 68 L C 2.385 179.353 176.870 0.163 0.000 1.087 68 L CA 2.837 57.726 54.840 0.081 0.000 0.767 68 L CB -0.206 41.793 42.059 -0.100 0.000 0.917 68 L HN -0.671 7.494 8.230 0.088 0.118 0.441 69 F N 1.494 121.469 119.950 0.043 0.000 2.186 69 F HA -0.296 4.281 4.527 0.085 0.000 0.299 69 F C 1.043 176.924 175.800 0.136 0.000 1.090 69 F CA 3.467 61.512 58.000 0.075 0.000 1.307 69 F CB 0.197 39.216 39.000 0.032 0.000 1.019 69 F HN 0.264 8.612 8.300 0.277 0.118 0.489 70 I N -3.732 116.721 120.570 -0.196 0.000 2.716 70 I HA -0.229 3.499 4.170 -0.737 0.000 0.259 70 I C 1.285 177.337 176.117 -0.109 0.000 1.172 70 I CA 2.521 63.615 61.300 -0.344 0.000 1.478 70 I CB -0.941 36.974 38.000 -0.142 0.000 1.104 70 I HN -0.556 7.611 8.210 0.082 0.092 0.439 71 H N 2.092 121.167 119.070 0.008 0.000 2.395 71 H HA -0.252 4.309 4.556 0.009 0.000 0.299 71 H C 1.923 177.312 175.328 0.102 0.000 1.070 71 H CA 4.419 60.515 56.048 0.080 0.000 1.356 71 H CB 0.597 30.466 29.762 0.178 0.000 1.401 71 H HN -0.189 8.002 8.280 0.214 0.217 0.524 72 F N -0.433 119.572 119.950 0.092 0.000 2.179 72 F HA -0.038 4.687 4.527 0.106 -0.134 0.292 72 F C 1.878 177.645 175.800 -0.055 0.000 1.089 72 F CA 2.988 61.019 58.000 0.052 0.000 1.295 72 F CB 0.068 39.115 39.000 0.079 0.000 1.041 72 F HN 0.507 8.988 8.300 0.521 0.132 0.487 73 R N -0.830 119.671 120.500 0.002 0.000 2.091 73 R HA -0.236 4.102 4.340 -0.003 0.000 0.238 73 R C 1.495 177.715 176.300 -0.133 0.000 1.136 73 R CA 2.655 58.673 56.100 -0.137 0.000 0.959 73 R CB -0.267 29.702 30.300 -0.552 0.000 0.856 73 R HN -0.009 8.112 8.270 -0.044 0.122 0.437 74 I N -2.808 117.660 120.570 -0.170 0.000 2.364 74 I HA -0.075 4.020 4.170 -0.126 0.000 0.241 74 I C 1.206 177.230 176.117 -0.156 0.000 1.082 74 I CA 0.953 62.161 61.300 -0.154 0.000 1.401 74 I CB 0.475 38.370 38.000 -0.175 0.000 1.126 74 I HN -0.615 7.475 8.210 -0.194 0.004 0.429 75 G N 0.000 108.677 108.800 -0.206 0.000 5.446 75 G HA2 0.000 nan 3.960 nan 0.000 0.244 75 G HA3 0.000 3.834 3.960 -0.316 -0.063 0.244 75 G CA 0.000 44.959 45.100 -0.236 0.000 0.502 75 G HN 0.000 8.049 8.290 -0.220 0.109 0.925