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 2eq9_1_L DATA FIRST_RESID 129 DATA SEQUENCE MLAVPAARKL ARELGIPIEE VPGSGPLGRV RVEDVRAYAE 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 129 M HA 0.000 nan 4.480 nan 0.000 0.227 129 M C 0.000 176.287 176.300 -0.022 0.000 1.140 129 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 129 M CB 0.000 32.579 32.600 -0.035 0.000 1.302 130 L N 2.763 123.973 121.223 -0.022 0.000 2.377 130 L HA 1.011 5.351 4.340 0.000 0.000 0.270 130 L C -0.938 175.920 176.870 -0.019 0.000 0.991 130 L CA -0.553 54.276 54.840 -0.018 0.000 0.851 130 L CB 1.315 43.366 42.059 -0.014 0.000 1.218 130 L HN 0.735 nan 8.230 nan 0.000 0.420 131 A N 3.336 126.145 122.820 -0.019 0.000 2.330 131 A HA 0.773 5.094 4.320 0.000 0.000 0.327 131 A C 0.195 177.772 177.584 -0.012 0.000 1.155 131 A CA -0.598 51.428 52.037 -0.018 0.000 0.803 131 A CB 1.772 20.758 19.000 -0.022 0.000 1.208 131 A HN 0.930 nan 8.150 nan 0.000 0.477 132 V N 0.765 120.673 119.914 -0.009 0.000 2.963 132 V HA 0.232 4.352 4.120 0.000 0.000 0.306 132 V C -1.750 174.341 176.094 -0.004 0.000 1.077 132 V CA -0.804 61.493 62.300 -0.006 0.000 1.124 132 V CB 0.226 32.046 31.823 -0.004 0.000 0.987 132 V HN 0.711 nan 8.190 nan 0.000 0.487 133 P HA -0.193 nan 4.420 nan 0.000 0.216 133 P C 1.733 179.033 177.300 -0.000 0.000 1.157 133 P CA 2.751 65.850 63.100 -0.002 0.000 0.880 133 P CB -0.076 31.624 31.700 -0.001 0.000 0.791 134 A N -0.629 122.192 122.820 0.001 0.000 2.024 134 A HA -0.161 4.159 4.320 0.000 0.000 0.220 134 A C 2.249 179.835 177.584 0.004 0.000 1.164 134 A CA 2.187 54.226 52.037 0.003 0.000 0.643 134 A CB -1.483 17.519 19.000 0.003 0.000 0.806 134 A HN 0.239 nan 8.150 nan 0.000 0.451 135 A N -0.372 122.449 122.820 0.002 0.000 1.903 135 A HA -0.010 4.310 4.320 0.000 0.000 0.213 135 A C 2.165 179.750 177.584 0.002 0.000 1.185 135 A CA 0.946 52.985 52.037 0.003 0.000 0.628 135 A CB -0.348 18.650 19.000 -0.003 0.000 0.830 135 A HN 0.505 nan 8.150 nan 0.000 0.446 136 R N -0.253 120.247 120.500 -0.002 0.000 2.193 136 R HA -0.108 4.232 4.340 0.000 0.000 0.229 136 R C 2.121 178.423 176.300 0.003 0.000 1.110 136 R CA 1.512 57.611 56.100 -0.002 0.000 0.988 136 R CB -0.187 30.111 30.300 -0.004 0.000 0.871 136 R HN 0.587 nan 8.270 nan 0.000 0.458 137 K N 0.988 121.391 120.400 0.005 0.000 2.029 137 K HA -0.019 4.301 4.320 0.000 0.000 0.205 137 K C 2.024 178.630 176.600 0.011 0.000 1.042 137 K CA 0.504 56.795 56.287 0.007 0.000 0.949 137 K CB -0.122 32.381 32.500 0.005 0.000 0.740 137 K HN 0.021 nan 8.250 nan 0.000 0.442 138 L N 1.127 122.357 121.223 0.012 0.000 2.187 138 L HA -0.125 4.215 4.340 0.000 0.000 0.213 138 L C 1.967 178.852 176.870 0.025 0.000 1.100 138 L CA 2.095 56.945 54.840 0.017 0.000 0.765 138 L CB -1.083 40.987 42.059 0.018 0.000 0.904 138 L HN 0.373 nan 8.230 nan 0.000 0.437 139 A N 0.490 123.325 122.820 0.025 0.000 1.832 139 A HA -0.206 4.114 4.320 0.000 0.000 0.214 139 A C 2.280 179.883 177.584 0.032 0.000 1.200 139 A CA 1.378 53.436 52.037 0.035 0.000 0.610 139 A CB -0.536 18.479 19.000 0.024 0.000 0.842 139 A HN 0.434 nan 8.150 nan 0.000 0.444 140 R N 0.019 120.532 120.500 0.021 0.000 2.113 140 R HA -0.189 4.151 4.340 0.000 0.000 0.244 140 R C 1.937 178.248 176.300 0.018 0.000 1.142 140 R CA 1.788 57.899 56.100 0.018 0.000 0.953 140 R CB -0.483 29.824 30.300 0.012 0.000 0.860 140 R HN 0.684 nan 8.270 nan 0.000 0.438 141 E N 0.310 120.520 120.200 0.016 0.000 2.409 141 E HA -0.113 4.237 4.350 0.000 0.000 0.198 141 E C 1.656 178.266 176.600 0.016 0.000 1.024 141 E CA 0.611 57.019 56.400 0.014 0.000 0.861 141 E CB 0.096 29.803 29.700 0.012 0.000 0.788 141 E HN 0.380 nan 8.360 nan 0.000 0.521 142 L N -1.049 120.188 121.223 0.023 0.000 2.556 142 L HA 0.187 4.527 4.340 0.000 0.000 0.226 142 L C 1.461 178.347 176.870 0.026 0.000 1.089 142 L CA 0.414 55.268 54.840 0.024 0.000 0.864 142 L CB 0.456 42.535 42.059 0.034 0.000 1.067 142 L HN 0.296 nan 8.230 nan 0.000 0.477 143 G N 0.881 109.699 108.800 0.030 0.000 2.175 143 G HA2 -0.262 3.698 3.960 0.000 0.000 0.244 143 G HA3 -0.262 3.698 3.960 0.000 0.000 0.244 143 G C 0.311 175.241 174.900 0.049 0.000 0.982 143 G CA -0.216 44.902 45.100 0.030 0.000 0.641 143 G HN 0.231 nan 8.290 nan 0.000 0.527 144 I N 3.056 123.668 120.570 0.070 0.000 2.529 144 I HA 0.250 4.420 4.170 0.000 0.000 0.284 144 I C -1.441 174.733 176.117 0.095 0.000 1.082 144 I CA -1.877 59.498 61.300 0.125 0.000 1.406 144 I CB 1.054 39.169 38.000 0.190 0.000 1.405 144 I HN -0.059 nan 8.210 nan 0.000 0.548 145 P HA 0.056 nan 4.420 nan 0.000 0.273 145 P C 0.761 178.049 177.300 -0.020 0.000 1.428 145 P CA -0.186 62.936 63.100 0.038 0.000 0.995 145 P CB 0.861 32.588 31.700 0.046 0.000 1.286 146 I N 4.903 125.460 120.570 -0.023 0.000 2.143 146 I HA -0.320 3.850 4.170 0.000 0.000 0.245 146 I C 2.066 178.127 176.117 -0.093 0.000 1.068 146 I CA 1.914 63.180 61.300 -0.056 0.000 1.326 146 I CB -0.513 37.469 38.000 -0.031 0.000 1.028 146 I HN 0.359 nan 8.210 nan 0.000 0.412 147 E N -0.330 119.830 120.200 -0.067 0.000 2.331 147 E HA -0.237 4.113 4.350 0.000 0.000 0.199 147 E C 1.382 177.919 176.600 -0.106 0.000 1.008 147 E CA 1.244 57.602 56.400 -0.070 0.000 0.843 147 E CB -0.497 29.178 29.700 -0.041 0.000 0.761 147 E HN 0.615 nan 8.360 nan 0.000 0.507 148 E N 0.932 121.039 120.200 -0.154 0.000 2.276 148 E HA 0.085 4.435 4.350 0.000 0.000 0.193 148 E C 0.640 176.951 176.600 -0.481 0.000 0.983 148 E CA 0.079 56.343 56.400 -0.227 0.000 0.861 148 E CB 0.267 29.881 29.700 -0.142 0.000 0.817 148 E HN 0.054 nan 8.360 nan 0.000 0.485 149 V N 5.940 125.505 119.914 -0.583 0.000 2.493 149 V HA 0.008 4.128 4.120 0.000 0.000 0.292 149 V C -1.990 173.903 176.094 -0.335 0.000 1.016 149 V CA -0.699 61.190 62.300 -0.685 0.000 1.097 149 V CB 0.010 31.604 31.823 -0.382 0.000 0.947 149 V HN 0.061 nan 8.190 nan 0.000 0.479 150 P HA 0.156 nan 4.420 nan 0.000 0.270 150 P C 0.471 177.728 177.300 -0.072 0.000 1.242 150 P CA 0.190 63.221 63.100 -0.116 0.000 0.768 150 P CB 0.903 32.569 31.700 -0.057 0.000 0.820 151 G N 2.701 111.465 108.800 -0.059 0.000 2.590 151 G HA2 0.215 4.175 3.960 0.000 0.000 0.276 151 G HA3 0.215 4.175 3.960 0.000 0.000 0.276 151 G C 0.853 175.741 174.900 -0.020 0.000 1.337 151 G CA 0.258 45.335 45.100 -0.038 0.000 1.030 151 G HN 0.553 nan 8.290 nan 0.000 0.534 152 S N -2.348 113.344 115.700 -0.013 0.000 2.692 152 S HA 0.321 4.791 4.470 0.000 0.000 0.269 152 S C 1.352 175.949 174.600 -0.006 0.000 1.080 152 S CA 0.664 58.861 58.200 -0.006 0.000 1.058 152 S CB -0.344 62.856 63.200 -0.001 0.000 0.982 152 S HN 1.106 nan 8.310 nan 0.000 0.534 153 G N 2.872 111.667 108.800 -0.008 0.000 2.771 153 G HA2 0.331 4.291 3.960 0.000 0.000 0.242 153 G HA3 0.331 4.291 3.960 0.000 0.000 0.242 153 G C -1.395 173.501 174.900 -0.006 0.000 1.233 153 G CA -0.538 44.557 45.100 -0.007 0.000 0.858 153 G HN 0.212 nan 8.290 nan 0.000 0.591 154 P HA -0.066 nan 4.420 nan 0.000 0.218 154 P C 0.505 177.801 177.300 -0.006 0.000 1.147 154 P CA 0.931 64.028 63.100 -0.005 0.000 0.827 154 P CB 0.199 31.897 31.700 -0.004 0.000 0.778 155 L N -2.264 118.955 121.223 -0.008 0.000 2.400 155 L HA 0.332 4.673 4.340 0.000 0.000 0.261 155 L C 0.682 177.545 176.870 -0.013 0.000 1.554 155 L CA 0.644 55.478 54.840 -0.009 0.000 0.774 155 L CB -0.018 42.037 42.059 -0.008 0.000 0.964 155 L HN 0.337 nan 8.230 nan 0.000 0.524 156 G N 1.617 110.407 108.800 -0.015 0.000 2.194 156 G HA2 -0.282 3.678 3.960 0.000 0.000 0.236 156 G HA3 -0.282 3.678 3.960 0.000 0.000 0.236 156 G C 0.632 175.518 174.900 -0.023 0.000 0.987 156 G CA 0.268 45.355 45.100 -0.021 0.000 0.635 156 G HN 0.487 nan 8.290 nan 0.000 0.520 157 R N 0.974 121.464 120.500 -0.017 0.000 2.446 157 R HA 0.383 4.723 4.340 0.000 0.000 0.314 157 R C 0.235 176.524 176.300 -0.019 0.000 1.003 157 R CA -0.032 56.058 56.100 -0.017 0.000 1.018 157 R CB 0.235 30.528 30.300 -0.011 0.000 0.945 157 R HN 0.093 nan 8.270 nan 0.000 0.419 158 V N 6.537 126.437 119.914 -0.024 0.000 2.461 158 V HA 0.290 4.410 4.120 0.000 0.000 0.275 158 V C 0.543 176.628 176.094 -0.015 0.000 1.047 158 V CA -0.292 61.993 62.300 -0.026 0.000 0.955 158 V CB 1.070 32.869 31.823 -0.039 0.000 0.988 158 V HN 0.745 nan 8.190 nan 0.000 0.471 159 R N 2.890 123.385 120.500 -0.008 0.000 2.856 159 R HA 0.503 4.843 4.340 0.000 0.000 0.258 159 R C 0.997 177.299 176.300 0.004 0.000 1.066 159 R CA -0.817 55.282 56.100 -0.002 0.000 1.045 159 R CB 1.443 31.744 30.300 0.001 0.000 1.178 159 R HN 0.400 nan 8.270 nan 0.000 0.499 160 V N 1.667 121.585 119.914 0.007 0.000 2.490 160 V HA -0.240 3.880 4.120 0.000 0.000 0.250 160 V C 1.602 177.707 176.094 0.019 0.000 1.061 160 V CA 1.933 64.240 62.300 0.013 0.000 1.064 160 V CB -0.467 31.363 31.823 0.011 0.000 0.670 160 V HN 0.652 nan 8.190 nan 0.000 0.461 161 E N 0.201 120.411 120.200 0.017 0.000 2.106 161 E HA -0.180 4.171 4.350 0.000 0.000 0.192 161 E C 1.871 178.490 176.600 0.031 0.000 0.984 161 E CA 1.339 57.752 56.400 0.021 0.000 0.806 161 E CB -0.389 29.320 29.700 0.016 0.000 0.750 161 E HN 0.592 nan 8.360 nan 0.000 0.458 162 D N 0.294 120.710 120.400 0.027 0.000 2.144 162 D HA -0.094 4.546 4.640 0.000 0.000 0.200 162 D C 1.914 178.255 176.300 0.067 0.000 0.978 162 D CA 0.970 54.992 54.000 0.036 0.000 0.833 162 D CB 0.012 40.817 40.800 0.008 0.000 0.961 162 D HN 0.098 nan 8.370 nan 0.000 0.470 163 V N 0.997 120.945 119.914 0.057 0.000 2.548 163 V HA -0.166 3.954 4.120 0.000 0.000 0.249 163 V C 2.798 178.959 176.094 0.112 0.000 1.055 163 V CA 2.004 64.359 62.300 0.092 0.000 1.065 163 V CB -0.826 31.031 31.823 0.056 0.000 0.681 163 V HN 0.215 nan 8.190 nan 0.000 0.462 164 R N 0.091 120.634 120.500 0.071 0.000 2.200 164 R HA 0.327 4.667 4.340 0.000 0.000 0.208 164 R C 2.165 178.498 176.300 0.054 0.000 1.033 164 R CA 1.384 57.516 56.100 0.052 0.000 1.000 164 R CB -1.015 29.305 30.300 0.033 0.000 0.906 164 R HN 0.593 nan 8.270 nan 0.000 0.462 165 A N -1.009 121.855 122.820 0.073 0.000 1.975 165 A HA 0.074 4.394 4.320 0.000 0.000 0.215 165 A C 2.140 179.787 177.584 0.104 0.000 1.170 165 A CA 1.167 53.245 52.037 0.069 0.000 0.656 165 A CB -0.432 18.607 19.000 0.066 0.000 0.821 165 A HN 0.641 nan 8.150 nan 0.000 0.449 166 Y N 0.434 120.734 120.300 -0.000 0.000 2.337 166 Y HA 0.167 4.717 4.550 -0.000 0.000 0.293 166 Y C 2.433 178.333 175.900 -0.000 0.000 1.123 166 Y CA 0.625 58.725 58.100 -0.000 0.000 1.201 166 Y CB -0.304 38.156 38.460 -0.000 0.000 1.011 166 Y HN 0.278 nan 8.280 nan 0.000 0.545 167 A N 0.581 123.398 122.820 -0.006 0.000 1.968 167 A HA 0.066 4.386 4.320 0.000 0.000 0.217 167 A C 1.614 179.141 177.584 -0.095 0.000 1.169 167 A CA 1.065 53.053 52.037 -0.081 0.000 0.638 167 A CB -1.312 17.689 19.000 0.001 0.000 0.812 167 A HN 0.500 nan 8.150 nan 0.000 0.446 168 E N 0.000 120.168 120.200 -0.053 0.000 2.725 168 E HA 0.000 4.350 4.350 0.000 0.000 0.291 168 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 168 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 168 E HN 0.000 nan 8.360 nan 0.000 0.440