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 1bzg_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVSEHQLLHD KGKSIQDLRR RFFLHHLIAE IHTA 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 A HA 0.000 4.322 4.320 0.004 0.000 0.244 1 A C 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.004 19.000 0.006 0.000 0.831 2 V N 1.046 120.965 119.914 0.009 0.000 3.239 2 V HA -0.088 4.043 4.120 0.019 0.000 0.297 2 V C -0.916 175.193 176.094 0.025 0.000 1.206 2 V CA 0.207 62.517 62.300 0.017 0.000 1.325 2 V CB 1.150 32.980 31.823 0.012 0.000 0.981 2 V HN -0.124 8.069 8.190 0.005 0.000 0.513 3 S N 3.638 119.363 115.700 0.041 0.000 2.748 3 S HA 0.151 4.643 4.470 0.036 0.000 0.299 3 S C -0.760 173.869 174.600 0.049 0.000 1.119 3 S CA -0.864 57.366 58.200 0.050 0.000 0.997 3 S CB 2.363 65.607 63.200 0.073 0.000 1.223 3 S HN -0.199 8.140 8.310 0.050 0.000 0.541 4 E N 1.214 121.443 120.200 0.049 0.000 2.022 4 E HA -0.086 4.264 4.350 0.002 0.000 0.190 4 E C 1.960 178.579 176.600 0.031 0.000 0.973 4 E CA 1.976 58.385 56.400 0.015 0.000 0.816 4 E CB -0.349 29.340 29.700 -0.018 0.000 0.781 4 E HN 0.374 8.767 8.360 0.056 0.000 0.456 5 H N -1.185 117.903 119.070 0.029 0.000 2.466 5 H HA -0.270 4.309 4.556 0.039 0.000 0.297 5 H C 1.236 176.631 175.328 0.112 0.000 1.113 5 H CA 1.907 57.983 56.048 0.047 0.000 1.273 5 H CB -0.036 29.726 29.762 0.001 0.000 1.371 5 H HN -0.025 8.340 8.280 0.142 0.000 0.528 6 Q N -3.370 116.570 119.800 0.234 0.000 2.730 6 Q HA -0.314 4.175 4.340 0.248 0.000 0.255 6 Q C 1.305 177.372 176.000 0.111 0.000 1.155 6 Q CA 2.076 57.988 55.803 0.181 0.000 1.035 6 Q CB 0.570 29.372 28.738 0.107 0.000 1.335 6 Q HN -0.615 7.737 8.270 0.194 0.034 0.556 7 L N -3.828 117.427 121.223 0.054 0.000 3.461 7 L HA -0.462 3.882 4.340 0.007 0.000 0.094 7 L C 1.353 178.255 176.870 0.053 0.000 4.424 7 L CA 2.593 57.452 54.840 0.031 0.000 0.523 7 L CB -1.069 41.004 42.059 0.023 0.000 3.542 7 L HN 0.489 8.734 8.230 0.025 0.000 0.792 8 L N -1.522 119.754 121.223 0.087 0.000 2.131 8 L HA -0.226 4.159 4.340 0.075 0.000 0.210 8 L C 0.273 177.259 176.870 0.194 0.000 1.092 8 L CA 2.245 57.155 54.840 0.116 0.000 0.759 8 L CB -0.143 41.980 42.059 0.107 0.000 0.903 8 L HN 0.160 8.394 8.230 0.082 0.044 0.435 9 H N -1.340 117.797 119.070 0.112 0.000 2.638 9 H HA 0.127 4.724 4.556 0.068 0.000 0.293 9 H C 0.743 176.095 175.328 0.041 0.000 1.316 9 H CA -1.043 55.053 56.048 0.080 0.000 1.099 9 H CB -0.114 29.700 29.762 0.087 0.000 1.515 9 H HN 0.322 8.579 8.280 0.278 0.189 0.505 10 D N 3.521 123.855 120.400 -0.110 0.000 2.339 10 D HA -0.397 4.177 4.640 -0.110 0.000 0.189 10 D C 0.109 176.217 176.300 -0.320 0.000 1.022 10 D CA 2.720 56.625 54.000 -0.159 0.000 0.884 10 D CB -0.011 40.741 40.800 -0.081 0.000 0.916 10 D HN -0.437 7.846 8.370 0.000 0.087 0.453 11 K N -0.183 119.940 120.400 -0.461 0.000 2.178 11 K HA -0.313 3.873 4.320 -0.223 0.000 0.256 11 K C 0.245 176.529 176.600 -0.526 0.000 1.258 11 K CA 1.486 57.504 56.287 -0.448 0.000 1.273 11 K CB -1.670 30.628 32.500 -0.337 0.000 0.834 11 K HN 0.306 8.326 8.250 -0.368 0.009 0.447 12 G N 2.453 111.107 108.800 -0.244 0.000 3.611 12 G HA2 -0.129 3.785 3.960 -0.076 0.000 0.217 12 G HA3 -0.129 3.750 3.960 -0.135 0.000 0.217 12 G C -0.103 174.742 174.900 -0.091 0.000 1.023 12 G CA -0.052 44.968 45.100 -0.133 0.000 0.887 12 G HN -0.030 8.151 8.290 -0.181 0.000 0.420 13 K N 1.968 122.306 120.400 -0.102 0.000 2.410 13 K HA -0.040 4.245 4.320 -0.058 0.000 0.259 13 K C 0.779 177.337 176.600 -0.071 0.000 1.099 13 K CA -0.885 55.359 56.287 -0.071 0.000 0.844 13 K CB -0.049 32.412 32.500 -0.065 0.000 1.096 13 K HN 0.317 8.484 8.250 -0.139 0.000 0.504 14 S N 0.630 116.289 115.700 -0.068 0.000 3.844 14 S HA -0.170 4.243 4.470 -0.094 0.000 0.193 14 S C -0.943 173.610 174.600 -0.079 0.000 1.255 14 S CA 1.435 59.585 58.200 -0.084 0.000 1.028 14 S CB -1.679 61.468 63.200 -0.088 0.000 1.436 14 S HN 0.350 8.623 8.310 -0.061 0.000 0.442 15 I N -0.462 120.067 120.570 -0.068 0.000 3.443 15 I HA 0.076 4.232 4.170 -0.023 0.000 0.277 15 I C 1.213 177.305 176.117 -0.040 0.000 1.169 15 I CA 0.487 61.763 61.300 -0.041 0.000 1.419 15 I CB -0.310 37.666 38.000 -0.039 0.000 1.331 15 I HN 0.496 8.564 8.210 -0.072 0.098 0.458 16 Q N 0.153 119.921 119.800 -0.053 0.000 2.226 16 Q HA -0.296 4.034 4.340 -0.017 0.000 0.204 16 Q C 2.812 178.745 176.000 -0.112 0.000 0.975 16 Q CA 3.662 59.435 55.803 -0.050 0.000 0.866 16 Q CB -0.461 28.250 28.738 -0.045 0.000 0.915 16 Q HN -0.460 7.774 8.270 -0.061 0.000 0.440 17 D N -0.197 120.120 120.400 -0.138 0.000 2.201 17 D HA -0.111 4.361 4.640 -0.280 0.000 0.209 17 D C 1.247 177.396 176.300 -0.252 0.000 0.961 17 D CA 3.168 57.040 54.000 -0.213 0.000 0.861 17 D CB 0.141 40.836 40.800 -0.174 0.000 0.997 17 D HN -0.725 7.568 8.370 -0.109 0.011 0.486 18 L N -0.895 120.209 121.223 -0.198 0.000 2.197 18 L HA -0.283 3.818 4.340 -0.398 0.000 0.215 18 L C 2.055 178.698 176.870 -0.379 0.000 1.095 18 L CA 2.684 57.351 54.840 -0.288 0.000 0.764 18 L CB -0.598 41.408 42.059 -0.087 0.000 0.897 18 L HN -0.173 7.851 8.230 -0.138 0.123 0.436 19 R N -0.743 119.684 120.500 -0.122 0.000 2.066 19 R HA -0.312 4.223 4.340 0.324 0.000 0.232 19 R C 1.655 177.927 176.300 -0.048 0.000 1.131 19 R CA 3.818 59.955 56.100 0.062 0.000 0.955 19 R CB -0.235 30.113 30.300 0.081 0.000 0.851 19 R HN 0.005 8.081 8.270 -0.105 0.131 0.432 20 R N -1.797 118.469 120.500 -0.392 0.000 2.285 20 R HA -0.205 3.428 4.340 -1.178 0.000 0.213 20 R C 2.320 178.420 176.300 -0.334 0.000 1.068 20 R CA 2.285 57.914 56.100 -0.784 0.000 1.004 20 R CB -1.130 28.528 30.300 -1.070 0.000 0.873 20 R HN -0.441 7.501 8.270 -0.386 0.097 0.467 21 R N -1.673 118.565 120.500 -0.437 0.000 2.119 21 R HA -0.171 3.984 4.340 -0.309 0.000 0.222 21 R C 1.867 177.905 176.300 -0.438 0.000 1.088 21 R CA 2.462 58.249 56.100 -0.521 0.000 0.984 21 R CB -0.159 29.648 30.300 -0.821 0.000 0.884 21 R HN -0.158 7.680 8.270 -0.505 0.130 0.447 22 F N -1.300 118.705 119.950 0.093 0.000 2.619 22 F HA 0.057 4.716 4.527 0.220 0.000 0.293 22 F C 1.343 177.347 175.800 0.339 0.000 1.119 22 F CA -0.802 57.316 58.000 0.196 0.000 1.445 22 F CB -0.245 38.813 39.000 0.098 0.000 1.119 22 F HN -0.329 7.518 8.300 -0.509 0.148 0.573 23 F N 1.059 121.119 119.950 0.183 0.000 2.240 23 F HA -0.574 4.041 4.527 0.147 0.000 0.288 23 F C 1.735 177.647 175.800 0.187 0.000 1.153 23 F CA 3.901 61.989 58.000 0.148 0.000 1.327 23 F CB -0.948 38.092 39.000 0.066 0.000 0.898 23 F HN 0.785 9.138 8.300 0.391 0.182 0.540 24 L N -3.634 117.801 121.223 0.353 0.000 2.109 24 L HA -0.319 4.090 4.340 0.115 0.000 0.207 24 L C 1.917 178.922 176.870 0.225 0.000 1.086 24 L CA 2.812 57.773 54.840 0.202 0.000 0.760 24 L CB -0.594 41.566 42.059 0.169 0.000 0.910 24 L HN 0.181 8.658 8.230 0.412 0.000 0.437 25 H N -2.050 117.162 119.070 0.237 0.000 2.422 25 H HA -0.329 4.334 4.556 0.177 0.000 0.298 25 H C 1.497 176.982 175.328 0.263 0.000 1.098 25 H CA 3.256 59.453 56.048 0.250 0.000 1.315 25 H CB -0.050 29.932 29.762 0.365 0.000 1.382 25 H HN -0.293 8.202 8.280 0.451 0.056 0.523 26 H N -1.425 117.801 119.070 0.259 0.000 2.294 26 H HA -0.116 4.519 4.556 0.130 0.000 0.306 26 H C 1.761 177.117 175.328 0.047 0.000 1.065 26 H CA 2.873 59.008 56.048 0.146 0.000 1.343 26 H CB 0.864 30.729 29.762 0.171 0.000 1.396 26 H HN 0.401 8.765 8.280 0.532 0.235 0.506 27 L N -3.038 118.236 121.223 0.084 0.000 2.551 27 L HA -0.168 4.124 4.340 -0.081 0.000 0.228 27 L C 0.492 177.333 176.870 -0.048 0.000 1.153 27 L CA 2.294 57.116 54.840 -0.030 0.000 0.851 27 L CB 0.275 42.313 42.059 -0.034 0.000 0.959 27 L HN -0.486 7.850 8.230 0.178 0.000 0.451 28 I N -2.959 117.589 120.570 -0.036 0.000 2.884 28 I HA 0.182 4.308 4.170 -0.073 0.000 0.317 28 I C -1.984 174.050 176.117 -0.138 0.000 1.498 28 I CA -1.018 60.242 61.300 -0.067 0.000 0.796 28 I CB 0.027 38.007 38.000 -0.032 0.000 2.162 28 I HN -0.205 7.829 8.210 0.008 0.180 0.603 29 A N 1.550 124.271 122.820 -0.166 0.000 1.246 29 A HA -0.009 4.186 4.320 -0.209 0.000 0.216 29 A C -2.854 174.643 177.584 -0.146 0.000 1.117 29 A CA 0.998 52.877 52.037 -0.264 0.000 0.895 29 A CB 0.434 18.986 19.000 -0.746 0.000 0.766 29 A HN -0.480 7.589 8.150 -0.136 0.000 0.413 30 E N 0.689 120.836 120.200 -0.089 0.000 3.575 30 E HA 0.099 4.470 4.350 0.036 0.000 0.390 30 E C -2.368 174.231 176.600 -0.002 0.000 1.009 30 E CA -0.038 56.350 56.400 -0.020 0.000 0.750 30 E CB 0.892 30.543 29.700 -0.082 0.000 1.339 30 E HN -0.284 8.021 8.360 -0.092 0.000 0.475 31 I N 2.028 122.633 120.570 0.059 0.000 2.420 31 I HA 0.344 4.511 4.170 -0.005 0.000 0.282 31 I C -0.721 175.503 176.117 0.179 0.000 1.019 31 I CA -1.344 59.991 61.300 0.059 0.000 1.130 31 I CB 0.071 38.083 38.000 0.019 0.000 1.262 31 I HN 0.210 8.461 8.210 0.069 0.000 0.454 32 H N 8.816 127.869 119.070 -0.028 0.000 3.596 32 H HA -0.080 4.467 4.556 -0.015 0.000 0.231 32 H C -0.224 175.095 175.328 -0.014 0.000 1.234 32 H CA -0.102 55.935 56.048 -0.019 0.000 1.498 32 H CB -1.443 28.308 29.762 -0.019 0.000 1.668 32 H HN 0.425 8.776 8.280 0.118 0.000 0.555 33 T N -0.043 114.560 114.554 0.082 0.000 3.549 33 T HA -0.478 3.889 4.350 0.029 0.000 0.398 33 T C -0.207 174.519 174.700 0.042 0.000 0.766 33 T CA 0.592 62.718 62.100 0.042 0.000 2.007 33 T CB -2.376 66.507 68.868 0.025 0.000 1.727 33 T HN 0.237 8.510 8.240 0.064 0.005 0.693 34 A N 0.000 122.844 122.820 0.039 0.000 2.254 34 A HA 0.000 4.328 4.320 0.014 0.000 0.244 34 A CA 0.000 52.050 52.037 0.021 0.000 0.836 34 A CB 0.000 19.008 19.000 0.014 0.000 0.831 34 A HN 0.000 8.177 8.150 0.045 0.000 0.486