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 1w7x_1_L DATA FIRST_RESID 90 DATA SEQUENCE IcVNENGGcE QYcSDHXXXK RScRcHEGYS LLADGVScTP TVEYPCGKIP DATA SEQUENCE ILEKR 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 90 I HA 0.000 nan 4.170 nan 0.000 0.288 90 I C 0.000 176.118 176.117 0.002 0.000 1.063 90 I CA 0.000 61.302 61.300 0.004 0.000 1.566 90 I CB 0.000 38.007 38.000 0.011 0.000 1.214 91 c N 1.289 119.888 118.600 -0.002 0.000 2.419 91 c HA -0.045 4.525 4.570 0.000 0.000 0.281 91 c C 2.674 176.766 174.090 0.003 0.000 1.336 91 c CA 1.079 57.408 56.329 0.001 0.000 1.770 91 c CB -0.517 41.989 42.510 -0.007 0.000 1.929 91 c HN 0.508 nan 8.230 nan 0.000 0.509 92 V N 1.528 121.441 119.914 -0.001 0.000 2.809 92 V HA 0.018 4.138 4.120 0.000 0.000 0.256 92 V C 0.769 176.864 176.094 0.002 0.000 1.080 92 V CA 1.391 63.691 62.300 -0.000 0.000 1.102 92 V CB -0.469 31.352 31.823 -0.003 0.000 0.705 92 V HN 0.579 nan 8.190 nan 0.000 0.475 93 N N 1.307 120.008 118.700 0.002 0.000 2.426 93 N HA 0.128 4.868 4.740 0.000 0.000 0.257 93 N C 0.139 175.650 175.510 0.003 0.000 1.002 93 N CA 0.058 53.109 53.050 0.002 0.000 0.942 93 N CB 0.596 39.084 38.487 0.002 0.000 1.112 93 N HN 0.460 nan 8.380 nan 0.000 0.499 94 E N 2.013 122.214 120.200 0.002 0.000 2.328 94 E HA -0.341 4.009 4.350 0.000 0.000 0.233 94 E C -0.293 176.308 176.600 0.001 0.000 1.219 94 E CA 0.416 56.817 56.400 0.001 0.000 0.717 94 E CB -1.162 28.538 29.700 -0.000 0.000 1.210 94 E HN 0.757 nan 8.360 nan 0.000 0.381 95 N N -1.323 117.380 118.700 0.005 0.000 2.708 95 N HA -0.259 4.481 4.740 0.000 0.000 0.251 95 N C 0.678 176.194 175.510 0.009 0.000 1.123 95 N CA 2.403 55.458 53.050 0.009 0.000 0.739 95 N CB -1.267 37.223 38.487 0.005 0.000 1.113 95 N HN 0.897 nan 8.380 nan 0.000 0.561 96 G N -1.840 106.965 108.800 0.007 0.000 2.187 96 G HA2 -0.044 3.916 3.960 0.000 0.000 0.261 96 G HA3 -0.044 3.916 3.960 0.000 0.000 0.261 96 G C 1.643 176.548 174.900 0.008 0.000 1.000 96 G CA 1.139 46.244 45.100 0.009 0.000 0.718 96 G HN 1.755 nan 8.290 nan 0.000 0.519 97 G N -2.446 106.355 108.800 0.002 0.000 2.199 97 G HA2 -0.203 3.757 3.960 0.000 0.000 0.254 97 G HA3 -0.203 3.757 3.960 0.000 0.000 0.254 97 G C 0.809 175.703 174.900 -0.009 0.000 0.982 97 G CA 0.649 45.748 45.100 -0.002 0.000 0.632 97 G HN 1.615 nan 8.290 nan 0.000 0.529 98 c N 0.781 119.376 118.600 -0.009 0.000 2.652 98 c HA 0.459 5.030 4.570 0.000 0.000 0.412 98 c C 1.949 176.009 174.090 -0.050 0.000 1.294 98 c CA 0.479 56.794 56.329 -0.023 0.000 2.127 98 c CB 1.117 43.620 42.510 -0.011 0.000 2.691 98 c HN 0.626 nan 8.230 nan 0.000 0.615 99 E N 0.583 120.736 120.200 -0.079 0.000 2.107 99 E HA -0.135 4.215 4.350 0.000 0.000 0.191 99 E C 1.381 177.873 176.600 -0.180 0.000 0.982 99 E CA 1.367 57.699 56.400 -0.113 0.000 0.809 99 E CB 0.243 29.871 29.700 -0.120 0.000 0.756 99 E HN 0.782 nan 8.360 nan 0.000 0.459 100 Q N -1.343 118.306 119.800 -0.252 0.000 2.965 100 Q HA 0.169 4.509 4.340 0.000 0.000 0.217 100 Q C -0.392 175.445 176.000 -0.272 0.000 1.113 100 Q CA -0.500 55.029 55.803 -0.457 0.000 0.373 100 Q CB 0.304 28.538 28.738 -0.840 0.000 5.238 100 Q HN 0.065 nan 8.270 nan 0.000 0.337 101 Y N -0.143 120.141 120.300 -0.026 0.000 2.335 101 Y HA 0.457 5.007 4.550 0.000 0.000 0.323 101 Y C -0.200 175.695 175.900 -0.009 0.000 1.224 101 Y CA -1.744 56.349 58.100 -0.012 0.000 1.241 101 Y CB 1.156 39.615 38.460 -0.003 0.000 1.235 101 Y HN 0.307 nan 8.280 nan 0.000 0.492 102 c N 1.366 120.064 118.600 0.163 0.000 2.535 102 c HA 0.797 5.367 4.570 0.000 0.000 0.319 102 c C -0.816 173.288 174.090 0.024 0.000 1.171 102 c CA -0.353 56.020 56.329 0.073 0.000 1.394 102 c CB 0.309 42.846 42.510 0.045 0.000 1.990 102 c HN 0.822 nan 8.230 nan 0.000 0.466 103 S N 4.218 119.910 115.700 -0.014 0.000 2.502 103 S HA 0.467 4.937 4.470 0.000 0.000 0.304 103 S C -1.031 173.402 174.600 -0.279 0.000 1.097 103 S CA -0.484 57.620 58.200 -0.161 0.000 1.045 103 S CB 1.111 64.185 63.200 -0.209 0.000 1.019 103 S HN 0.796 nan 8.310 nan 0.000 0.481 104 D N 2.273 122.507 120.400 -0.278 0.000 2.304 104 D HA 0.316 4.956 4.640 0.000 0.000 0.247 104 D C -0.085 175.966 176.300 -0.415 0.000 1.089 104 D CA 0.093 53.959 54.000 -0.224 0.000 0.910 104 D CB 0.664 41.400 40.800 -0.105 0.000 1.199 104 D HN 0.523 nan 8.370 nan 0.000 0.426 110 R N 1.636 122.225 120.500 0.148 0.000 2.548 110 R HA 0.409 4.749 4.340 0.000 0.000 0.280 110 R C -1.734 174.676 176.300 0.184 0.000 1.061 110 R CA -0.401 55.789 56.100 0.149 0.000 0.915 110 R CB 2.159 32.500 30.300 0.068 0.000 1.210 110 R HN 0.664 nan 8.270 nan 0.000 0.442 111 S N 2.886 118.732 115.700 0.243 0.000 2.552 111 S HA 0.450 4.920 4.470 0.000 0.000 0.314 111 S C -0.390 174.285 174.600 0.125 0.000 1.099 111 S CA -0.482 57.834 58.200 0.193 0.000 1.070 111 S CB 0.952 64.339 63.200 0.313 0.000 0.998 111 S HN 0.632 nan 8.310 nan 0.000 0.474 112 c N 3.328 121.976 118.600 0.081 0.000 2.459 112 c HA 0.663 5.233 4.570 0.000 0.000 0.374 112 c C 0.871 175.002 174.090 0.069 0.000 1.241 112 c CA -0.744 55.621 56.329 0.060 0.000 2.352 112 c CB 0.058 42.582 42.510 0.023 0.000 2.490 112 c HN 0.829 nan 8.230 nan 0.000 0.583 113 R N 0.226 120.772 120.500 0.078 0.000 2.836 113 R HA 0.717 5.057 4.340 0.000 0.000 0.269 113 R C -1.539 174.775 176.300 0.022 0.000 1.010 113 R CA -0.449 55.708 56.100 0.094 0.000 0.930 113 R CB 1.563 31.964 30.300 0.169 0.000 1.218 113 R HN 0.726 nan 8.270 nan 0.000 0.473 114 c N 0.099 118.722 118.600 0.038 0.000 2.614 114 c HA 0.421 4.991 4.570 0.000 0.000 0.320 114 c C 0.180 174.338 174.090 0.114 0.000 1.200 114 c CA -0.835 55.457 56.329 -0.061 0.000 1.700 114 c CB 1.291 43.804 42.510 0.004 0.000 2.275 114 c HN 0.698 nan 8.230 nan 0.000 0.492 115 H N 1.160 120.213 119.070 -0.028 0.000 2.913 115 H HA 0.032 4.589 4.556 0.000 0.000 0.365 115 H C 0.437 175.938 175.328 0.287 0.000 1.155 115 H CA 0.918 57.115 56.048 0.247 0.000 1.417 115 H CB 0.584 30.465 29.762 0.198 0.000 1.386 115 H HN 0.762 nan 8.280 nan 0.000 0.614 116 E N 0.371 120.647 120.200 0.127 0.000 2.534 116 E HA -0.030 4.320 4.350 0.000 0.000 0.264 116 E C 0.691 177.482 176.600 0.319 0.000 0.981 116 E CA 1.057 57.566 56.400 0.182 0.000 0.948 116 E CB 0.013 29.762 29.700 0.082 0.000 0.934 116 E HN 0.872 nan 8.360 nan 0.000 0.459 117 G N 2.719 111.610 108.800 0.152 0.000 2.157 117 G HA2 -0.281 3.679 3.960 0.000 0.000 0.248 117 G HA3 -0.281 3.679 3.960 0.000 0.000 0.248 117 G C -0.685 174.090 174.900 -0.208 0.000 0.979 117 G CA 0.426 45.518 45.100 -0.013 0.000 0.650 117 G HN 0.485 nan 8.290 nan 0.000 0.529 118 Y N 0.145 120.481 120.300 0.062 0.000 2.581 118 Y HA 0.689 5.239 4.550 -0.000 0.000 0.345 118 Y C 0.416 176.331 175.900 0.024 0.000 1.036 118 Y CA -0.369 57.751 58.100 0.032 0.000 1.042 118 Y CB 2.272 40.748 38.460 0.026 0.000 1.289 118 Y HN 0.558 nan 8.280 nan 0.000 0.471 119 S N 1.064 116.876 115.700 0.186 0.000 2.570 119 S HA 0.695 5.165 4.470 0.000 0.000 0.286 119 S C -1.675 172.978 174.600 0.089 0.000 1.099 119 S CA -0.837 57.429 58.200 0.109 0.000 0.913 119 S CB 1.808 65.046 63.200 0.063 0.000 1.085 119 S HN 0.609 nan 8.310 nan 0.000 0.480 120 L N 2.521 123.778 121.223 0.058 0.000 2.331 120 L HA 0.508 4.848 4.340 0.000 0.000 0.278 120 L C -0.492 176.395 176.870 0.029 0.000 1.106 120 L CA -0.446 54.415 54.840 0.036 0.000 0.824 120 L CB 0.252 42.328 42.059 0.029 0.000 1.142 120 L HN 0.767 nan 8.230 nan 0.000 0.443 121 L N 4.430 125.666 121.223 0.021 0.000 2.468 121 L HA 0.324 4.664 4.340 0.000 0.000 0.254 121 L C 1.606 178.483 176.870 0.012 0.000 1.171 121 L CA -0.106 54.744 54.840 0.016 0.000 0.809 121 L CB 0.691 42.758 42.059 0.014 0.000 1.155 121 L HN 0.848 nan 8.230 nan 0.000 0.473 122 A N 0.543 123.369 122.820 0.009 0.000 2.125 122 A HA -0.186 4.134 4.320 0.000 0.000 0.219 122 A C 1.576 179.164 177.584 0.006 0.000 1.156 122 A CA 1.457 53.499 52.037 0.007 0.000 0.671 122 A CB -0.714 18.290 19.000 0.005 0.000 0.794 122 A HN 0.931 nan 8.150 nan 0.000 0.459 123 D N -1.564 118.839 120.400 0.005 0.000 2.350 123 D HA 0.141 4.781 4.640 0.000 0.000 0.216 123 D C 1.308 177.611 176.300 0.005 0.000 0.968 123 D CA 1.081 55.083 54.000 0.004 0.000 0.894 123 D CB -0.833 39.969 40.800 0.002 0.000 0.909 123 D HN 0.809 nan 8.370 nan 0.000 0.520 124 G N -0.439 108.365 108.800 0.007 0.000 2.184 124 G HA2 -0.316 3.644 3.960 0.000 0.000 0.264 124 G HA3 -0.316 3.644 3.960 0.000 0.000 0.264 124 G C 0.965 175.869 174.900 0.008 0.000 0.975 124 G CA 1.341 46.447 45.100 0.010 0.000 0.642 124 G HN 1.013 nan 8.290 nan 0.000 0.536 125 V N -4.227 115.687 119.914 0.000 0.000 3.350 125 V HA 0.555 4.675 4.120 0.000 0.000 0.246 125 V C 1.119 177.197 176.094 -0.026 0.000 1.363 125 V CA 1.159 63.453 62.300 -0.010 0.000 1.162 125 V CB 0.413 32.230 31.823 -0.010 0.000 0.947 125 V HN 0.395 nan 8.190 nan 0.000 0.454 126 S N 0.655 116.344 115.700 -0.018 0.000 2.586 126 S HA 0.577 5.047 4.470 0.000 0.000 0.274 126 S C -0.257 174.332 174.600 -0.017 0.000 1.281 126 S CA -0.142 58.045 58.200 -0.022 0.000 1.035 126 S CB 1.200 64.395 63.200 -0.007 0.000 0.962 126 S HN 0.644 nan 8.310 nan 0.000 0.512 127 c N 1.994 120.576 118.600 -0.029 0.000 2.379 127 c HA 0.774 5.344 4.570 0.000 0.000 0.323 127 c C 0.643 174.815 174.090 0.137 0.000 1.262 127 c CA -0.693 55.644 56.329 0.014 0.000 1.581 127 c CB 0.991 43.403 42.510 -0.163 0.000 2.221 127 c HN 0.834 nan 8.230 nan 0.000 0.497 128 T N 3.738 118.413 114.554 0.201 0.000 2.841 128 T HA 0.528 4.878 4.350 0.000 0.000 0.283 128 T C -2.830 171.963 174.700 0.154 0.000 1.000 128 T CA -1.429 60.778 62.100 0.177 0.000 0.977 128 T CB 1.279 70.189 68.868 0.070 0.000 0.979 128 T HN 0.362 nan 8.240 nan 0.000 0.446 129 P HA 0.143 nan 4.420 nan 0.000 0.266 129 P C 0.565 177.755 177.300 -0.182 0.000 1.195 129 P CA 0.038 62.937 63.100 -0.335 0.000 0.768 129 P CB 0.528 32.040 31.700 -0.314 0.000 0.838 130 T N -1.428 113.005 114.554 -0.202 0.000 3.010 130 T HA 0.285 4.635 4.350 0.000 0.000 0.257 130 T C 0.543 175.175 174.700 -0.114 0.000 1.020 130 T CA -0.045 61.991 62.100 -0.107 0.000 0.938 130 T CB -0.386 68.449 68.868 -0.055 0.000 1.049 130 T HN 0.262 nan 8.240 nan 0.000 0.522 131 V N -1.738 118.079 119.914 -0.163 0.000 3.126 131 V HA 0.603 4.723 4.120 0.000 0.000 0.314 131 V C 1.200 177.177 176.094 -0.195 0.000 1.138 131 V CA -1.000 61.219 62.300 -0.136 0.000 1.034 131 V CB 1.999 33.769 31.823 -0.089 0.000 1.075 131 V HN 0.122 nan 8.190 nan 0.000 0.442 132 E N 0.076 120.140 120.200 -0.227 0.000 2.106 132 E HA -0.063 4.287 4.350 0.000 0.000 0.192 132 E C -0.208 176.008 176.600 -0.639 0.000 0.984 132 E CA 1.285 57.409 56.400 -0.460 0.000 0.806 132 E CB 0.062 29.425 29.700 -0.562 0.000 0.750 132 E HN 0.770 nan 8.360 nan 0.000 0.458 133 Y N 1.293 121.555 120.300 -0.063 0.000 2.658 133 Y HA 0.318 4.868 4.550 0.000 0.000 0.362 133 Y C -2.167 173.691 175.900 -0.070 0.000 1.017 133 Y CA -2.668 55.400 58.100 -0.054 0.000 1.134 133 Y CB 0.679 39.122 38.460 -0.028 0.000 1.144 133 Y HN 0.063 nan 8.280 nan 0.000 0.655 134 P HA 0.105 nan 4.420 nan 0.000 0.272 134 P C 0.212 177.533 177.300 0.034 0.000 1.223 134 P CA -0.273 62.747 63.100 -0.133 0.000 0.784 134 P CB 1.111 32.502 31.700 -0.515 0.000 0.923 135 C N -0.544 118.813 119.300 0.095 0.000 2.703 135 C HA 0.561 5.021 4.460 0.000 0.000 0.411 135 C C 1.632 176.677 174.990 0.090 0.000 1.290 135 C CA 0.510 59.569 59.018 0.068 0.000 2.054 135 C CB -0.951 26.767 27.740 -0.037 0.000 2.732 135 C HN 1.007 nan 8.230 nan 0.000 0.650 136 G N 1.665 110.492 108.800 0.043 0.000 2.155 136 G HA2 -0.175 3.785 3.960 0.000 0.000 0.257 136 G HA3 -0.175 3.785 3.960 0.000 0.000 0.257 136 G C -0.148 174.788 174.900 0.061 0.000 0.983 136 G CA 0.570 45.690 45.100 0.033 0.000 0.676 136 G HN 0.897 nan 8.290 nan 0.000 0.528 137 K N -0.152 120.297 120.400 0.082 0.000 2.259 137 K HA 0.663 4.983 4.320 0.000 0.000 0.252 137 K C -0.154 176.487 176.600 0.069 0.000 0.936 137 K CA -0.909 55.423 56.287 0.076 0.000 0.810 137 K CB 2.140 34.690 32.500 0.083 0.000 1.143 137 K HN 0.178 nan 8.250 nan 0.000 0.427 138 I N 4.239 124.843 120.570 0.055 0.000 2.337 138 I HA 0.145 4.316 4.170 0.000 0.000 0.285 138 I C -1.597 174.557 176.117 0.062 0.000 1.041 138 I CA -2.172 59.159 61.300 0.052 0.000 1.199 138 I CB 1.353 39.373 38.000 0.034 0.000 1.370 138 I HN 0.256 nan 8.210 nan 0.000 0.470 139 P HA -0.240 nan 4.420 nan 0.000 0.216 139 P C 1.763 179.103 177.300 0.066 0.000 1.157 139 P CA 1.671 64.835 63.100 0.108 0.000 0.880 139 P CB 0.047 31.882 31.700 0.224 0.000 0.791 140 I N -4.522 116.082 120.570 0.056 0.000 2.493 140 I HA -0.147 4.023 4.170 0.000 0.000 0.254 140 I C 1.854 177.987 176.117 0.026 0.000 1.160 140 I CA 1.563 62.886 61.300 0.038 0.000 1.445 140 I CB -0.857 37.161 38.000 0.030 0.000 1.086 140 I HN -0.118 nan 8.210 nan 0.000 0.433 141 L N 0.422 121.661 121.223 0.027 0.000 2.202 141 L HA 0.046 4.386 4.340 0.000 0.000 0.205 141 L C 2.692 179.573 176.870 0.018 0.000 1.083 141 L CA 0.497 55.349 54.840 0.020 0.000 0.790 141 L CB -0.651 41.419 42.059 0.019 0.000 0.942 141 L HN 0.159 nan 8.230 nan 0.000 0.452 142 E N 1.118 121.331 120.200 0.021 0.000 2.085 142 E HA -0.234 4.116 4.350 0.000 0.000 0.194 142 E C 2.460 179.063 176.600 0.007 0.000 0.994 142 E CA 1.837 58.246 56.400 0.014 0.000 0.801 142 E CB -0.194 29.514 29.700 0.013 0.000 0.743 142 E HN 0.493 nan 8.360 nan 0.000 0.453 143 K N 1.065 121.471 120.400 0.010 0.000 2.057 143 K HA -0.004 4.316 4.320 0.000 0.000 0.207 143 K C 1.475 178.079 176.600 0.006 0.000 1.049 143 K CA 2.488 58.779 56.287 0.006 0.000 0.931 143 K CB -0.738 31.768 32.500 0.011 0.000 0.714 143 K HN 0.472 nan 8.250 nan 0.000 0.440 144 R N 0.000 120.505 120.500 0.009 0.000 2.786 144 R HA 0.000 4.340 4.340 0.000 0.000 0.208 144 R CA 0.000 56.104 56.100 0.007 0.000 0.921 144 R CB 0.000 30.303 30.300 0.005 0.000 0.687 144 R HN 0.000 nan 8.270 nan 0.000 0.535