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 1ebd_1_C DATA FIRST_RESID 130 DATA SEQUENCE IAMPSVRKYA REKGVDIRLV QGTGKNGRVL KEDIDAFLAG G 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 130 I HA 0.000 nan 4.170 nan 0.000 0.288 130 I C 0.000 176.111 176.117 -0.010 0.000 1.063 130 I CA 0.000 61.294 61.300 -0.011 0.000 1.566 130 I CB 0.000 37.994 38.000 -0.009 0.000 1.214 131 A N 6.479 129.295 122.820 -0.008 0.000 2.590 131 A HA 0.741 5.061 4.320 -0.000 0.000 0.296 131 A C -1.179 176.403 177.584 -0.003 0.000 1.050 131 A CA -0.694 51.339 52.037 -0.006 0.000 0.697 131 A CB 1.551 20.549 19.000 -0.004 0.000 1.277 131 A HN 0.588 nan 8.150 nan 0.000 0.411 132 M N 2.228 121.826 119.600 -0.003 0.000 2.238 132 M HA 0.193 4.673 4.480 -0.000 0.000 0.347 132 M C -1.487 174.815 176.300 0.004 0.000 1.173 132 M CA -1.390 53.908 55.300 -0.003 0.000 1.147 132 M CB 0.592 33.187 32.600 -0.008 0.000 1.547 132 M HN 0.481 nan 8.290 nan 0.000 0.455 133 P HA -0.223 nan 4.420 nan 0.000 0.218 133 P C 1.471 178.782 177.300 0.019 0.000 1.152 133 P CA 1.464 64.570 63.100 0.010 0.000 0.857 133 P CB 0.131 31.835 31.700 0.007 0.000 0.787 134 S N -1.295 114.414 115.700 0.016 0.000 2.356 134 S HA -0.126 4.344 4.470 -0.000 0.000 0.223 134 S C 1.856 176.484 174.600 0.047 0.000 1.032 134 S CA 1.341 59.556 58.200 0.024 0.000 1.005 134 S CB -1.023 62.178 63.200 0.002 0.000 0.867 134 S HN -0.135 nan 8.310 nan 0.000 0.449 135 V N 2.523 122.455 119.914 0.030 0.000 2.343 135 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 135 V C 2.565 178.721 176.094 0.102 0.000 1.051 135 V CA 1.950 64.283 62.300 0.055 0.000 1.036 135 V CB -0.761 31.074 31.823 0.020 0.000 0.654 135 V HN 0.446 nan 8.190 nan 0.000 0.451 136 R N 0.379 120.914 120.500 0.057 0.000 2.096 136 R HA -0.220 4.120 4.340 -0.000 0.000 0.235 136 R C 2.366 178.699 176.300 0.055 0.000 1.127 136 R CA 1.700 57.826 56.100 0.043 0.000 0.968 136 R CB -0.387 29.924 30.300 0.019 0.000 0.861 136 R HN 0.428 nan 8.270 nan 0.000 0.440 137 K N 0.414 120.855 120.400 0.069 0.000 2.057 137 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 137 K C 1.915 178.577 176.600 0.103 0.000 1.050 137 K CA 1.211 57.539 56.287 0.068 0.000 0.935 137 K CB -0.426 32.114 32.500 0.067 0.000 0.715 137 K HN 0.082 nan 8.250 nan 0.000 0.439 138 Y N 0.728 121.028 120.300 -0.001 0.000 2.070 138 Y HA -0.229 4.321 4.550 -0.000 0.000 0.280 138 Y C 2.101 178.005 175.900 0.007 0.000 1.148 138 Y CA 1.960 60.063 58.100 0.004 0.000 1.125 138 Y CB -0.938 37.525 38.460 0.005 0.000 0.975 138 Y HN 0.162 nan 8.280 nan 0.000 0.492 139 A N 0.243 123.085 122.820 0.037 0.000 1.883 139 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 139 A C 2.372 179.909 177.584 -0.077 0.000 1.186 139 A CA 2.039 54.042 52.037 -0.056 0.000 0.624 139 A CB -0.918 18.079 19.000 -0.004 0.000 0.822 139 A HN 0.552 nan 8.150 nan 0.000 0.444 140 R N 0.336 120.815 120.500 -0.035 0.000 2.103 140 R HA -0.238 4.102 4.340 -0.000 0.000 0.234 140 R C 2.298 178.568 176.300 -0.051 0.000 1.132 140 R CA 2.258 58.340 56.100 -0.030 0.000 0.925 140 R CB -0.465 29.831 30.300 -0.008 0.000 0.842 140 R HN 0.809 nan 8.270 nan 0.000 0.430 141 E N -0.310 119.854 120.200 -0.059 0.000 2.204 141 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 141 E C 1.392 177.923 176.600 -0.115 0.000 0.990 141 E CA 1.176 57.535 56.400 -0.069 0.000 0.821 141 E CB -0.032 29.640 29.700 -0.047 0.000 0.750 141 E HN 0.066 nan 8.360 nan 0.000 0.477 142 K N 0.278 120.564 120.400 -0.191 0.000 2.417 142 K HA 0.139 4.459 4.320 -0.000 0.000 0.196 142 K C 0.683 177.220 176.600 -0.105 0.000 1.023 142 K CA 0.584 56.745 56.287 -0.210 0.000 1.122 142 K CB 0.169 32.423 32.500 -0.410 0.000 0.850 142 K HN 0.321 nan 8.250 nan 0.000 0.521 143 G N 0.581 109.339 108.800 -0.069 0.000 2.305 143 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.287 143 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.287 143 G C -0.110 174.792 174.900 0.004 0.000 1.036 143 G CA 0.558 45.642 45.100 -0.027 0.000 0.887 143 G HN 0.139 nan 8.290 nan 0.000 0.505 144 V N 0.593 120.504 119.914 -0.005 0.000 2.713 144 V HA 0.469 4.589 4.120 -0.000 0.000 0.307 144 V C 0.389 176.469 176.094 -0.023 0.000 1.052 144 V CA -0.418 61.906 62.300 0.040 0.000 0.967 144 V CB 1.939 33.793 31.823 0.053 0.000 1.019 144 V HN 0.471 nan 8.190 nan 0.000 0.459 145 D N 3.665 124.031 120.400 -0.057 0.000 2.522 145 D HA 0.131 4.771 4.640 -0.000 0.000 0.218 145 D C 1.249 177.413 176.300 -0.226 0.000 1.149 145 D CA -0.221 53.712 54.000 -0.112 0.000 0.981 145 D CB 0.779 41.538 40.800 -0.067 0.000 1.041 145 D HN 0.576 nan 8.370 nan 0.000 0.518 146 I N -0.750 119.726 120.570 -0.156 0.000 2.300 146 I HA -0.365 3.805 4.170 -0.000 0.000 0.252 146 I C 2.082 178.104 176.117 -0.158 0.000 1.119 146 I CA 0.735 61.942 61.300 -0.154 0.000 1.384 146 I CB -0.600 37.355 38.000 -0.075 0.000 1.062 146 I HN 0.060 nan 8.210 nan 0.000 0.426 147 R N 1.405 121.831 120.500 -0.124 0.000 2.170 147 R HA -0.040 4.300 4.340 -0.000 0.000 0.242 147 R C 0.481 176.708 176.300 -0.121 0.000 1.145 147 R CA 1.113 57.156 56.100 -0.095 0.000 0.984 147 R CB -0.665 29.597 30.300 -0.064 0.000 0.869 147 R HN 0.416 nan 8.270 nan 0.000 0.455 148 L N 0.080 121.178 121.223 -0.208 0.000 2.529 148 L HA 0.324 4.664 4.340 -0.000 0.000 0.246 148 L C -0.844 175.695 176.870 -0.553 0.000 1.394 148 L CA -0.232 54.463 54.840 -0.241 0.000 0.906 148 L CB 1.831 43.810 42.059 -0.134 0.000 1.170 148 L HN -0.331 nan 8.230 nan 0.000 0.501 149 V N -0.242 119.424 119.914 -0.413 0.000 2.962 149 V HA 0.334 4.454 4.120 -0.000 0.000 0.313 149 V C 0.137 176.142 176.094 -0.147 0.000 1.099 149 V CA -0.916 61.105 62.300 -0.466 0.000 0.971 149 V CB 2.607 34.197 31.823 -0.387 0.000 1.028 149 V HN 0.565 nan 8.190 nan 0.000 0.430 150 Q N 1.820 121.606 119.800 -0.023 0.000 2.586 150 Q HA -0.027 4.313 4.340 -0.000 0.000 0.312 150 Q C 0.700 176.706 176.000 0.009 0.000 1.165 150 Q CA 0.464 56.290 55.803 0.038 0.000 1.065 150 Q CB 0.125 28.916 28.738 0.088 0.000 1.054 150 Q HN 0.992 nan 8.270 nan 0.000 0.408 151 G N 3.983 112.784 108.800 0.002 0.000 2.916 151 G HA2 0.033 3.993 3.960 -0.000 0.000 0.280 151 G HA3 0.033 3.993 3.960 -0.000 0.000 0.280 151 G C 0.797 175.701 174.900 0.007 0.000 0.758 151 G CA -0.284 44.815 45.100 -0.003 0.000 1.993 151 G HN 0.757 nan 8.290 nan 0.000 0.564 152 T N 0.994 115.555 114.554 0.011 0.000 2.946 152 T HA 0.079 4.429 4.350 -0.000 0.000 0.270 152 T C 1.916 176.621 174.700 0.008 0.000 1.129 152 T CA 1.355 63.463 62.100 0.014 0.000 1.103 152 T CB -0.334 68.543 68.868 0.014 0.000 0.839 152 T HN 1.446 nan 8.240 nan 0.000 0.544 153 G N 1.259 110.061 108.800 0.004 0.000 2.503 153 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.235 153 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.235 153 G C 0.470 175.370 174.900 0.000 0.000 1.179 153 G CA 0.768 45.870 45.100 0.002 0.000 0.944 153 G HN 0.450 nan 8.290 nan 0.000 0.580 154 K N -2.054 118.346 120.400 0.000 0.000 10.392 154 K HA -0.319 4.001 4.320 -0.000 0.000 0.519 154 K C 1.436 178.035 176.600 -0.002 0.000 0.376 154 K CA 2.597 58.883 56.287 -0.002 0.000 1.951 154 K CB -1.619 30.879 32.500 -0.003 0.000 0.744 154 K HN 0.705 nan 8.250 nan 0.000 1.160 155 N N -0.415 118.283 118.700 -0.003 0.000 2.210 155 N HA 0.134 4.874 4.740 -0.000 0.000 0.203 155 N C 0.542 176.049 175.510 -0.004 0.000 1.175 155 N CA 0.744 53.792 53.050 -0.004 0.000 0.894 155 N CB 1.256 39.740 38.487 -0.005 0.000 1.041 155 N HN 0.597 nan 8.380 nan 0.000 0.506 156 G N 1.855 110.653 108.800 -0.003 0.000 2.138 156 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.193 156 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.193 156 G C -0.157 174.740 174.900 -0.006 0.000 0.998 156 G CA 0.005 45.102 45.100 -0.003 0.000 0.668 156 G HN 0.472 nan 8.290 nan 0.000 0.516 157 R N -0.751 119.746 120.500 -0.006 0.000 2.720 157 R HA 0.806 5.146 4.340 -0.000 0.000 0.272 157 R C -0.279 176.017 176.300 -0.007 0.000 0.991 157 R CA -0.987 55.108 56.100 -0.008 0.000 1.010 157 R CB 1.768 32.063 30.300 -0.008 0.000 1.141 157 R HN 0.115 nan 8.270 nan 0.000 0.494 158 V N 3.242 123.150 119.914 -0.010 0.000 2.432 158 V HA 0.187 4.307 4.120 -0.000 0.000 0.271 158 V C -0.048 176.046 176.094 -0.000 0.000 1.046 158 V CA -0.420 61.876 62.300 -0.007 0.000 0.945 158 V CB 0.642 32.454 31.823 -0.018 0.000 0.992 158 V HN 0.478 nan 8.190 nan 0.000 0.471 159 L N 4.189 125.414 121.223 0.003 0.000 2.400 159 L HA 0.447 4.787 4.340 -0.000 0.000 0.264 159 L C 1.593 178.462 176.870 -0.002 0.000 1.061 159 L CA -0.119 54.717 54.840 -0.008 0.000 0.799 159 L CB 0.509 42.559 42.059 -0.015 0.000 1.240 159 L HN 0.607 nan 8.230 nan 0.000 0.461 160 K N 0.870 121.233 120.400 -0.062 0.000 2.044 160 K HA -0.249 4.071 4.320 -0.000 0.000 0.210 160 K C 1.729 178.311 176.600 -0.030 0.000 1.049 160 K CA 2.204 58.400 56.287 -0.151 0.000 0.927 160 K CB 0.051 32.304 32.500 -0.412 0.000 0.713 160 K HN 0.731 nan 8.250 nan 0.000 0.443 161 E N 0.400 120.584 120.200 -0.026 0.000 2.150 161 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 161 E C 1.755 178.401 176.600 0.077 0.000 0.985 161 E CA 1.835 58.255 56.400 0.032 0.000 0.814 161 E CB -1.515 28.189 29.700 0.008 0.000 0.752 161 E HN 0.786 nan 8.360 nan 0.000 0.466 162 D N 0.397 120.835 120.400 0.064 0.000 2.178 162 D HA -0.020 4.620 4.640 -0.000 0.000 0.201 162 D C 2.084 178.457 176.300 0.121 0.000 0.980 162 D CA 1.359 55.404 54.000 0.075 0.000 0.842 162 D CB -0.454 40.371 40.800 0.042 0.000 0.948 162 D HN 0.540 nan 8.370 nan 0.000 0.472 163 I N 0.446 121.107 120.570 0.151 0.000 2.233 163 I HA -0.119 4.051 4.170 -0.000 0.000 0.243 163 I C 2.046 178.307 176.117 0.240 0.000 1.093 163 I CA 1.183 62.606 61.300 0.204 0.000 1.380 163 I CB -0.256 37.931 38.000 0.311 0.000 1.067 163 I HN 0.098 nan 8.210 nan 0.000 0.413 164 D N 1.215 121.768 120.400 0.254 0.000 2.158 164 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 164 D C 2.199 178.584 176.300 0.142 0.000 0.995 164 D CA 1.632 55.753 54.000 0.202 0.000 0.846 164 D CB -0.078 40.827 40.800 0.174 0.000 0.941 164 D HN 0.368 nan 8.370 nan 0.000 0.456 165 A N 0.406 123.310 122.820 0.139 0.000 1.858 165 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 165 A C 2.131 179.798 177.584 0.137 0.000 1.190 165 A CA 1.017 53.123 52.037 0.115 0.000 0.617 165 A CB -1.084 17.981 19.000 0.109 0.000 0.827 165 A HN 0.260 nan 8.150 nan 0.000 0.443 166 F N -0.294 119.674 119.950 0.029 0.000 2.269 166 F HA -0.067 4.460 4.527 0.000 0.000 0.301 166 F C 1.704 177.512 175.800 0.012 0.000 1.082 166 F CA 1.499 59.510 58.000 0.019 0.000 1.360 166 F CB -0.000 39.011 39.000 0.019 0.000 1.041 166 F HN 0.252 nan 8.300 nan 0.000 0.512 167 L N 0.204 121.515 121.223 0.147 0.000 2.228 167 L HA 0.285 4.625 4.340 -0.000 0.000 0.196 167 L C 2.427 179.294 176.870 -0.005 0.000 1.162 167 L CA 1.813 56.684 54.840 0.051 0.000 0.801 167 L CB -1.467 40.642 42.059 0.083 0.000 0.983 167 L HN -0.070 nan 8.230 nan 0.000 0.471 168 A N -0.271 122.565 122.820 0.028 0.000 2.019 168 A HA 0.003 4.323 4.320 -0.000 0.000 0.219 168 A C 2.116 179.698 177.584 -0.004 0.000 1.164 168 A CA 1.510 53.556 52.037 0.014 0.000 0.644 168 A CB -1.626 17.396 19.000 0.037 0.000 0.805 168 A HN 0.634 nan 8.150 nan 0.000 0.449 169 G N -0.852 107.945 108.800 -0.004 0.000 2.556 169 G HA2 0.368 4.328 3.960 -0.000 0.000 0.215 169 G HA3 0.368 4.328 3.960 -0.000 0.000 0.215 169 G C 1.068 175.933 174.900 -0.057 0.000 1.258 169 G CA 0.940 46.028 45.100 -0.019 0.000 0.811 169 G HN 1.817 nan 8.290 nan 0.000 0.557 170 G N 0.000 108.731 108.800 -0.115 0.000 0.000 170 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 170 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 170 G CA 0.000 45.006 45.100 -0.156 0.000 0.000 170 G HN 0.000 nan 8.290 nan 0.000 0.000