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 1v9u_1_5 DATA FIRST_RESID 113 DATA SEQUENCE cRIHEIScGA HSTQcIPVSW RcDGENDcDS GEDEENcGN 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 113 c HA 0.000 nan 4.570 nan 0.000 0.325 113 c C 0.000 174.113 174.090 0.038 0.000 1.270 113 c CA 0.000 56.349 56.329 0.033 0.000 1.963 113 c CB 0.000 42.527 42.510 0.028 0.000 2.134 114 R N 0.382 120.911 120.500 0.047 0.000 3.161 114 R HA 0.479 4.819 4.340 0.000 0.000 0.104 114 R C 0.535 176.887 176.300 0.087 0.000 1.197 114 R CA 0.261 56.396 56.100 0.057 0.000 0.965 114 R CB -0.154 30.180 30.300 0.056 0.000 0.892 114 R HN 0.199 nan 8.270 nan 0.000 0.388 115 I N 2.391 123.034 120.570 0.122 0.000 5.935 115 I HA -0.332 3.838 4.170 0.000 0.000 0.128 115 I C -0.593 175.646 176.117 0.204 0.000 1.817 115 I CA 1.132 62.509 61.300 0.129 0.000 2.060 115 I CB -1.498 36.538 38.000 0.060 0.000 3.409 115 I HN 0.808 nan 8.210 nan 0.000 0.176 116 H N -2.345 116.731 119.070 0.010 0.000 3.631 116 H HA -0.222 4.335 4.556 0.000 0.000 0.202 116 H C 1.242 176.574 175.328 0.007 0.000 1.029 116 H CA 1.961 58.013 56.048 0.007 0.000 1.208 116 H CB -1.032 28.732 29.762 0.004 0.000 1.124 116 H HN 0.677 nan 8.280 nan 0.000 0.329 117 E N -0.065 120.204 120.200 0.115 0.000 2.720 117 E HA 0.355 4.705 4.350 0.000 0.000 0.260 117 E C 0.630 177.263 176.600 0.056 0.000 0.967 117 E CA 0.029 56.469 56.400 0.067 0.000 1.055 117 E CB 0.581 30.312 29.700 0.052 0.000 2.411 117 E HN 0.295 nan 8.360 nan 0.000 0.570 118 I N 1.786 122.392 120.570 0.060 0.000 2.752 118 I HA 0.013 4.183 4.170 0.000 0.000 0.289 118 I C -1.018 175.132 176.117 0.055 0.000 1.197 118 I CA 0.614 61.954 61.300 0.067 0.000 1.432 118 I CB 0.140 38.181 38.000 0.069 0.000 1.359 118 I HN 0.295 nan 8.210 nan 0.000 0.571 119 S N 5.924 121.657 115.700 0.056 0.000 2.428 119 S HA 0.158 4.628 4.470 0.000 0.000 0.269 119 S C -0.557 174.066 174.600 0.037 0.000 1.026 119 S CA -1.018 57.205 58.200 0.038 0.000 1.019 119 S CB -0.181 63.034 63.200 0.025 0.000 1.191 119 S HN 0.736 nan 8.310 nan 0.000 0.429 120 c N 2.712 121.326 118.600 0.025 0.000 2.703 120 c HA 0.593 5.163 4.570 0.000 0.000 0.411 120 c C 1.797 175.885 174.090 -0.003 0.000 1.290 120 c CA 0.954 57.288 56.329 0.008 0.000 2.054 120 c CB -0.195 42.306 42.510 -0.015 0.000 2.732 120 c HN 1.154 nan 8.230 nan 0.000 0.650 121 G N 2.549 111.342 108.800 -0.011 0.000 3.717 121 G HA2 0.544 4.504 3.960 0.000 0.000 0.258 121 G HA3 0.544 4.504 3.960 0.000 0.000 0.258 121 G C -0.136 174.729 174.900 -0.057 0.000 1.088 121 G CA 0.665 45.754 45.100 -0.018 0.000 1.737 121 G HN 1.237 nan 8.290 nan 0.000 0.648 122 A N 0.520 123.293 122.820 -0.077 0.000 2.612 122 A HA 0.601 4.921 4.320 0.000 0.000 0.293 122 A C 0.370 177.883 177.584 -0.118 0.000 1.075 122 A CA -0.546 51.382 52.037 -0.182 0.000 0.680 122 A CB 0.619 19.487 19.000 -0.220 0.000 1.279 122 A HN 0.532 nan 8.150 nan 0.000 0.411 123 H N -0.085 118.986 119.070 0.002 0.000 2.502 123 H HA 0.279 4.835 4.556 0.000 0.000 0.283 123 H C 0.873 176.202 175.328 0.002 0.000 1.015 123 H CA 1.287 57.336 56.048 0.001 0.000 1.298 123 H CB -0.214 29.549 29.762 0.000 0.000 1.411 123 H HN 0.715 nan 8.280 nan 0.000 0.556 124 S N -1.451 114.316 115.700 0.113 0.000 3.081 124 S HA 0.649 5.119 4.470 0.000 0.000 0.316 124 S C -0.025 174.582 174.600 0.011 0.000 1.089 124 S CA -0.147 58.120 58.200 0.112 0.000 0.897 124 S CB 1.735 65.057 63.200 0.202 0.000 1.358 124 S HN 0.459 nan 8.310 nan 0.000 0.678 125 T N 0.448 115.013 114.554 0.018 0.000 0.572 125 T HA -0.180 4.170 4.350 0.000 0.000 0.774 125 T C 0.076 174.776 174.700 -0.001 0.000 0.992 125 T CA 0.797 62.896 62.100 -0.002 0.000 4.077 125 T CB -1.589 67.263 68.868 -0.026 0.000 2.303 125 T HN 0.788 nan 8.240 nan 0.000 0.398 126 Q N 0.022 119.816 119.800 -0.009 0.000 2.442 126 Q HA 0.550 4.890 4.340 0.000 0.000 0.175 126 Q C 0.500 176.500 176.000 -0.000 0.000 1.096 126 Q CA 0.245 56.047 55.803 -0.003 0.000 1.009 126 Q CB 0.148 28.882 28.738 -0.007 0.000 2.678 126 Q HN 1.063 nan 8.270 nan 0.000 0.509 127 c N -0.786 117.820 118.600 0.009 0.000 2.888 127 c HA 0.723 5.293 4.570 0.000 0.000 0.308 127 c C -0.719 173.396 174.090 0.042 0.000 1.213 127 c CA -1.103 55.239 56.329 0.023 0.000 1.461 127 c CB 0.617 43.147 42.510 0.032 0.000 1.934 127 c HN 0.518 nan 8.230 nan 0.000 0.474 128 I N 2.374 122.982 120.570 0.063 0.000 2.378 128 I HA 0.500 4.670 4.170 0.000 0.000 0.291 128 I C -2.031 174.198 176.117 0.187 0.000 0.992 128 I CA -2.507 58.871 61.300 0.130 0.000 1.154 128 I CB 1.336 39.398 38.000 0.102 0.000 1.315 128 I HN 0.450 nan 8.210 nan 0.000 0.448 129 P HA 0.019 nan 4.420 nan 0.000 0.272 129 P C 1.233 178.609 177.300 0.127 0.000 1.248 129 P CA -0.148 63.051 63.100 0.166 0.000 0.799 129 P CB 0.779 32.566 31.700 0.147 0.000 0.997 130 V N -0.219 119.715 119.914 0.033 0.000 2.913 130 V HA -0.158 3.962 4.120 0.000 0.000 0.260 130 V C 1.999 178.052 176.094 -0.068 0.000 1.098 130 V CA 1.925 64.225 62.300 -0.001 0.000 1.121 130 V CB -1.253 30.561 31.823 -0.014 0.000 0.714 130 V HN 0.521 nan 8.190 nan 0.000 0.487 131 S N -1.389 114.188 115.700 -0.204 0.000 2.419 131 S HA -0.120 4.351 4.470 0.000 0.000 0.233 131 S C 0.776 175.109 174.600 -0.445 0.000 1.016 131 S CA 0.803 58.746 58.200 -0.428 0.000 0.974 131 S CB -0.196 62.542 63.200 -0.771 0.000 0.786 131 S HN 0.741 nan 8.310 nan 0.000 0.492 132 W N 2.762 124.061 121.300 -0.002 0.000 1.844 132 W HA 0.447 5.107 4.660 -0.000 0.000 0.310 132 W C 0.340 176.856 176.519 -0.005 0.000 0.760 132 W CA -0.741 56.602 57.345 -0.004 0.000 2.103 132 W CB -0.484 28.973 29.460 -0.005 0.000 2.217 132 W HN 0.052 nan 8.180 nan 0.000 0.408 133 R N 0.757 121.323 120.500 0.111 0.000 2.337 133 R HA 0.329 4.669 4.340 0.000 0.000 0.319 133 R C 0.289 176.622 176.300 0.055 0.000 0.954 133 R CA -0.143 56.004 56.100 0.078 0.000 0.840 133 R CB 0.704 31.028 30.300 0.041 0.000 1.164 133 R HN 0.232 nan 8.270 nan 0.000 0.472 134 c N 4.094 122.730 118.600 0.061 0.000 4.056 134 c HA -0.114 4.456 4.570 0.000 0.000 0.302 134 c C 1.212 175.329 174.090 0.046 0.000 1.356 134 c CA 1.129 57.485 56.329 0.044 0.000 2.074 134 c CB -1.814 40.712 42.510 0.026 0.000 1.328 134 c HN 0.966 nan 8.230 nan 0.000 0.684 135 D N -0.737 119.707 120.400 0.074 0.000 2.423 135 D HA 0.296 4.936 4.640 0.000 0.000 0.208 135 D C 1.525 177.870 176.300 0.075 0.000 1.068 135 D CA 1.176 55.219 54.000 0.072 0.000 0.860 135 D CB 0.115 40.976 40.800 0.102 0.000 0.992 135 D HN 1.035 nan 8.370 nan 0.000 0.504 136 G N 0.491 109.336 108.800 0.076 0.000 2.316 136 G HA2 -0.198 3.762 3.960 0.000 0.000 0.203 136 G HA3 -0.198 3.762 3.960 0.000 0.000 0.203 136 G C -0.084 174.852 174.900 0.060 0.000 0.999 136 G CA -0.209 44.925 45.100 0.058 0.000 0.649 136 G HN 0.394 nan 8.290 nan 0.000 0.489 137 E N 0.651 120.907 120.200 0.094 0.000 2.204 137 E HA 0.535 4.885 4.350 0.000 0.000 0.276 137 E C -0.873 175.746 176.600 0.032 0.000 0.974 137 E CA -0.763 55.675 56.400 0.063 0.000 0.815 137 E CB 0.926 30.689 29.700 0.106 0.000 1.119 137 E HN 0.295 nan 8.360 nan 0.000 0.393 138 N N 1.615 120.303 118.700 -0.021 0.000 2.419 138 N HA 0.120 4.860 4.740 0.000 0.000 0.264 138 N C -0.762 174.685 175.510 -0.106 0.000 1.031 138 N CA -0.033 52.993 53.050 -0.040 0.000 0.951 138 N CB 1.234 39.698 38.487 -0.037 0.000 1.101 138 N HN 0.420 nan 8.380 nan 0.000 0.488 139 D N -0.083 120.249 120.400 -0.113 0.000 2.840 139 D HA 0.088 4.728 4.640 0.000 0.000 0.277 139 D C -0.019 176.200 176.300 -0.135 0.000 1.066 139 D CA 0.261 54.138 54.000 -0.204 0.000 0.979 139 D CB 0.210 40.832 40.800 -0.298 0.000 1.157 139 D HN 0.414 nan 8.370 nan 0.000 0.466 140 c N 1.564 120.118 118.600 -0.078 0.000 2.593 140 c HA 0.052 4.622 4.570 0.000 0.000 0.409 140 c C 1.936 175.985 174.090 -0.069 0.000 1.304 140 c CA -0.233 56.054 56.329 -0.069 0.000 2.007 140 c CB 0.393 42.872 42.510 -0.051 0.000 2.614 140 c HN 0.362 nan 8.230 nan 0.000 0.585 141 D N 1.841 122.198 120.400 -0.071 0.000 2.149 141 D HA -0.182 4.458 4.640 0.000 0.000 0.194 141 D C 2.131 178.395 176.300 -0.059 0.000 1.001 141 D CA 2.519 56.482 54.000 -0.063 0.000 0.849 141 D CB 0.234 40.999 40.800 -0.059 0.000 0.939 141 D HN 0.789 nan 8.370 nan 0.000 0.449 142 S N -1.338 114.317 115.700 -0.075 0.000 2.419 142 S HA -0.048 4.422 4.470 0.000 0.000 0.235 142 S C 2.091 176.663 174.600 -0.047 0.000 1.019 142 S CA 1.361 59.517 58.200 -0.073 0.000 0.982 142 S CB -0.695 62.434 63.200 -0.118 0.000 0.789 142 S HN 0.631 nan 8.310 nan 0.000 0.490 143 G N 1.120 109.894 108.800 -0.043 0.000 2.179 143 G HA2 -0.347 3.613 3.960 0.000 0.000 0.260 143 G HA3 -0.347 3.613 3.960 0.000 0.000 0.260 143 G C 0.515 175.404 174.900 -0.018 0.000 0.977 143 G CA 0.552 45.636 45.100 -0.028 0.000 0.641 143 G HN 0.636 nan 8.290 nan 0.000 0.533 144 E N 0.927 121.113 120.200 -0.025 0.000 2.418 144 E HA -0.077 4.273 4.350 0.000 0.000 0.197 144 E C 2.035 178.633 176.600 -0.003 0.000 1.026 144 E CA 0.980 57.371 56.400 -0.015 0.000 0.862 144 E CB -0.145 29.541 29.700 -0.025 0.000 0.799 144 E HN 0.669 nan 8.360 nan 0.000 0.518 145 D N 0.428 120.828 120.400 -0.000 0.000 2.310 145 D HA -0.171 4.469 4.640 0.000 0.000 0.212 145 D C 0.950 177.267 176.300 0.029 0.000 0.965 145 D CA 0.658 54.670 54.000 0.020 0.000 0.879 145 D CB 0.027 40.847 40.800 0.032 0.000 0.921 145 D HN 0.197 nan 8.370 nan 0.000 0.510 146 E N 0.173 120.384 120.200 0.019 0.000 2.526 146 E HA 0.100 4.450 4.350 0.000 0.000 0.208 146 E C 0.004 176.612 176.600 0.014 0.000 0.997 146 E CA -0.061 56.352 56.400 0.022 0.000 0.961 146 E CB 0.732 30.445 29.700 0.021 0.000 1.030 146 E HN 0.315 nan 8.360 nan 0.000 0.483 147 E N 2.062 122.267 120.200 0.009 0.000 2.259 147 E HA 0.133 4.483 4.350 0.000 0.000 0.281 147 E C -0.030 176.575 176.600 0.008 0.000 1.027 147 E CA -0.280 56.125 56.400 0.007 0.000 0.838 147 E CB 0.519 30.221 29.700 0.004 0.000 1.066 147 E HN 0.014 nan 8.360 nan 0.000 0.401 148 N N 1.585 120.290 118.700 0.008 0.000 2.608 148 N HA -0.185 4.555 4.740 0.000 0.000 0.273 148 N C -0.362 175.152 175.510 0.008 0.000 1.133 148 N CA 0.452 53.507 53.050 0.007 0.000 0.726 148 N CB -1.393 37.098 38.487 0.007 0.000 0.890 148 N HN 0.480 nan 8.380 nan 0.000 0.548 149 c N -0.673 117.933 118.600 0.009 0.000 2.767 149 c HA 0.580 5.150 4.570 0.000 0.000 0.072 149 c C 1.770 175.864 174.090 0.007 0.000 2.295 149 c CA 0.454 56.789 56.329 0.009 0.000 1.569 149 c CB -0.621 41.897 42.510 0.013 0.000 2.527 149 c HN 0.817 nan 8.230 nan 0.000 0.390 150 G N 4.277 113.082 108.800 0.008 0.000 2.142 150 G HA2 -0.182 3.778 3.960 0.000 0.000 0.255 150 G HA3 -0.182 3.778 3.960 0.000 0.000 0.255 150 G C -0.120 174.783 174.900 0.005 0.000 0.803 150 G CA 0.739 45.843 45.100 0.006 0.000 1.195 150 G HN 0.776 nan 8.290 nan 0.000 0.366 151 N N 0.000 118.702 118.700 0.004 0.000 1.763 151 N HA 0.000 4.740 4.740 0.000 0.000 0.220 151 N CA 0.000 53.052 53.050 0.003 0.000 0.885 151 N CB 0.000 38.488 38.487 0.002 0.000 1.341 151 N HN 0.000 nan 8.380 nan 0.000 0.667