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 1kdx_1_B DATA FIRST_RESID 119 DATA SEQUENCE TDSQKRREIL SRRPXYRKIL NDLSSDAP 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 119 T HA 0.000 4.351 4.350 0.002 0.000 0.228 119 T C 0.000 174.701 174.700 0.002 0.000 1.109 119 T CA 0.000 62.102 62.100 0.003 0.000 1.349 119 T CB 0.000 68.869 68.868 0.002 0.000 0.612 120 D N 1.770 122.172 120.400 0.004 0.000 2.144 120 D HA -0.110 4.530 4.640 0.000 0.000 0.199 120 D C 1.735 178.039 176.300 0.008 0.000 0.984 120 D CA 3.188 57.190 54.000 0.004 0.000 0.834 120 D CB -0.385 40.418 40.800 0.006 0.000 0.955 120 D HN 0.174 8.547 8.370 0.005 0.000 0.465 121 S N -0.709 114.999 115.700 0.014 0.000 2.365 121 S HA -0.365 4.125 4.470 0.033 0.000 0.221 121 S C 1.978 176.588 174.600 0.018 0.000 1.037 121 S CA 3.386 61.600 58.200 0.023 0.000 1.060 121 S CB -0.535 62.679 63.200 0.023 0.000 0.974 121 S HN -0.131 8.172 8.310 0.012 0.014 0.427 122 Q N 1.590 121.396 119.800 0.010 0.000 2.045 122 Q HA -0.306 4.038 4.340 0.007 0.000 0.206 122 Q C 2.730 178.723 176.000 -0.011 0.000 0.991 122 Q CA 3.545 59.349 55.803 0.002 0.000 0.851 122 Q CB -0.596 28.143 28.738 0.001 0.000 0.911 122 Q HN 0.088 8.364 8.270 0.010 0.000 0.418 123 K N -0.905 119.487 120.400 -0.013 0.000 1.991 123 K HA -0.309 3.995 4.320 -0.027 0.000 0.212 123 K C 2.799 179.373 176.600 -0.043 0.000 1.049 123 K CA 2.931 59.203 56.287 -0.025 0.000 0.932 123 K CB -0.446 32.043 32.500 -0.018 0.000 0.717 123 K HN 0.173 8.419 8.250 -0.007 0.000 0.441 124 R N -1.310 119.170 120.500 -0.034 0.000 2.094 124 R HA -0.393 3.905 4.340 -0.071 0.000 0.239 124 R C 2.413 178.640 176.300 -0.123 0.000 1.137 124 R CA 3.615 59.683 56.100 -0.054 0.000 0.943 124 R CB -0.217 30.083 30.300 -0.001 0.000 0.850 124 R HN 0.242 8.503 8.270 -0.015 0.000 0.433 125 R N -0.227 120.235 120.500 -0.063 0.000 2.080 125 R HA -0.354 3.898 4.340 -0.147 0.000 0.236 125 R C 2.605 178.814 176.300 -0.152 0.000 1.137 125 R CA 3.329 59.381 56.100 -0.080 0.000 0.943 125 R CB -0.173 30.155 30.300 0.047 0.000 0.846 125 R HN 0.375 8.640 8.270 -0.009 0.000 0.431 126 E N -0.387 119.760 120.200 -0.087 0.000 2.070 126 E HA -0.302 4.012 4.350 -0.060 0.000 0.197 126 E C 2.718 179.252 176.600 -0.110 0.000 1.004 126 E CA 3.086 59.441 56.400 -0.076 0.000 0.805 126 E CB -0.147 29.526 29.700 -0.045 0.000 0.744 126 E HN 0.082 8.298 8.360 -0.055 0.111 0.451 127 I N -0.004 120.491 120.570 -0.126 0.000 2.193 127 I HA -0.402 3.712 4.170 -0.094 0.000 0.240 127 I C 2.580 178.579 176.117 -0.197 0.000 1.084 127 I CA 3.913 65.136 61.300 -0.127 0.000 1.365 127 I CB 0.148 38.089 38.000 -0.098 0.000 1.064 127 I HN 0.271 8.413 8.210 -0.114 0.000 0.410 128 L N -0.238 120.779 121.223 -0.343 0.000 2.191 128 L HA -0.327 3.809 4.340 -0.339 0.000 0.212 128 L C 2.435 178.990 176.870 -0.525 0.000 1.103 128 L CA 2.833 57.338 54.840 -0.558 0.000 0.769 128 L CB -1.273 40.162 42.059 -1.040 0.000 0.908 128 L HN 0.395 8.423 8.230 -0.337 0.000 0.438 129 S N -0.144 115.317 115.700 -0.399 0.000 2.469 129 S HA -0.334 4.095 4.470 -0.068 0.000 0.238 129 S C 1.129 175.682 174.600 -0.078 0.000 0.998 129 S CA 3.816 61.927 58.200 -0.149 0.000 0.957 129 S CB -0.542 62.615 63.200 -0.070 0.000 0.764 129 S HN 0.533 8.493 8.310 -0.386 0.117 0.514 130 R N 0.269 120.711 120.500 -0.098 0.000 2.310 130 R HA -0.027 4.291 4.340 -0.036 0.000 0.202 130 R C -0.330 175.943 176.300 -0.044 0.000 0.933 130 R CA 0.322 56.389 56.100 -0.056 0.000 1.054 130 R CB 0.494 30.760 30.300 -0.057 0.000 0.985 130 R HN -0.325 7.673 8.270 -0.144 0.186 0.489 131 R N -0.672 119.796 120.500 -0.054 0.000 2.629 131 R HA 0.427 4.762 4.340 -0.009 0.000 0.275 131 R C -2.298 174.017 176.300 0.024 0.000 1.719 131 R CA -2.896 53.191 56.100 -0.022 0.000 1.472 131 R CB 0.668 30.944 30.300 -0.039 0.000 1.237 131 R HN 0.061 8.073 8.270 -0.091 0.203 0.589 135 R N 1.889 122.527 120.500 0.231 0.000 2.091 135 R HA -0.457 3.888 4.340 0.008 0.000 0.238 135 R C 1.430 177.734 176.300 0.006 0.000 1.136 135 R CA 3.705 59.854 56.100 0.081 0.000 0.959 135 R CB 0.163 30.527 30.300 0.107 0.000 0.856 135 R HN 0.231 8.590 8.270 0.299 0.091 0.437 136 K N -0.983 119.434 120.400 0.028 0.000 2.063 136 K HA -0.295 4.027 4.320 0.002 0.000 0.208 136 K C 2.437 179.026 176.600 -0.019 0.000 1.048 136 K CA 3.412 59.703 56.287 0.007 0.000 0.928 136 K CB -0.439 32.071 32.500 0.018 0.000 0.713 136 K HN 0.099 8.386 8.250 0.062 0.000 0.442 137 I N -0.220 120.333 120.570 -0.028 0.000 2.179 137 I HA -0.427 3.720 4.170 -0.038 0.000 0.242 137 I C 1.973 178.026 176.117 -0.106 0.000 1.088 137 I CA 3.635 64.899 61.300 -0.059 0.000 1.357 137 I CB -0.338 37.630 38.000 -0.053 0.000 1.051 137 I HN -0.441 7.694 8.210 -0.001 0.075 0.409 138 L N -0.840 120.279 121.223 -0.174 0.000 1.971 138 L HA -0.530 3.695 4.340 -0.192 0.000 0.215 138 L C 2.133 178.946 176.870 -0.095 0.000 1.072 138 L CA 3.405 58.137 54.840 -0.180 0.000 0.758 138 L CB -1.660 40.266 42.059 -0.222 0.000 0.889 138 L HN 0.346 8.282 8.230 -0.205 0.171 0.433 139 N N -0.884 117.776 118.700 -0.065 0.000 2.061 139 N HA -0.487 4.231 4.740 -0.037 0.000 0.193 139 N C 1.670 177.159 175.510 -0.035 0.000 1.030 139 N CA 3.704 56.731 53.050 -0.039 0.000 0.856 139 N CB 0.190 38.664 38.487 -0.022 0.000 1.023 139 N HN 0.310 8.651 8.380 -0.065 0.000 0.424 140 D N 0.300 120.679 120.400 -0.034 0.000 2.104 140 D HA -0.290 4.337 4.640 -0.021 0.000 0.194 140 D C 2.180 178.461 176.300 -0.032 0.000 0.994 140 D CA 3.194 57.178 54.000 -0.027 0.000 0.830 140 D CB 0.049 40.835 40.800 -0.023 0.000 0.959 140 D HN 0.119 8.357 8.370 -0.037 0.110 0.452 141 L N -0.482 120.715 121.223 -0.045 0.000 2.042 141 L HA -0.356 3.962 4.340 -0.036 0.000 0.210 141 L C 1.638 178.486 176.870 -0.037 0.000 1.076 141 L CA 3.395 58.208 54.840 -0.044 0.000 0.749 141 L CB -0.131 41.891 42.059 -0.063 0.000 0.893 141 L HN 0.252 8.270 8.230 -0.057 0.178 0.432 142 S N -1.096 114.581 115.700 -0.040 0.000 2.355 142 S HA -0.311 4.142 4.470 -0.030 0.000 0.222 142 S C 1.088 175.675 174.600 -0.023 0.000 1.031 142 S CA 3.318 61.499 58.200 -0.031 0.000 0.993 142 S CB 0.217 63.398 63.200 -0.032 0.000 0.859 142 S HN 0.091 8.302 8.310 -0.048 0.070 0.453 143 S N -0.307 115.380 115.700 -0.021 0.000 2.383 143 S HA -0.188 4.274 4.470 -0.014 0.000 0.227 143 S C 0.742 175.333 174.600 -0.014 0.000 1.026 143 S CA 2.364 60.555 58.200 -0.016 0.000 0.981 143 S CB 0.403 63.594 63.200 -0.014 0.000 0.818 143 S HN -0.064 8.125 8.310 -0.024 0.107 0.472 144 D N 1.716 122.107 120.400 -0.016 0.000 2.144 144 D HA -0.049 4.584 4.640 -0.012 0.000 0.207 144 D C 0.189 176.480 176.300 -0.014 0.000 0.970 144 D CA 1.279 55.270 54.000 -0.014 0.000 0.853 144 D CB 0.892 41.683 40.800 -0.015 0.000 1.007 144 D HN -0.193 8.059 8.370 -0.020 0.106 0.469 145 A N 0.707 123.517 122.820 -0.016 0.000 2.354 145 A HA 0.309 4.621 4.320 -0.013 0.000 0.281 145 A C -2.288 175.287 177.584 -0.014 0.000 1.174 145 A CA -2.091 49.937 52.037 -0.015 0.000 0.828 145 A CB -0.301 18.688 19.000 -0.018 0.000 1.099 145 A HN -0.388 7.644 8.150 -0.020 0.106 0.516 146 P HA 0.000 4.414 4.420 -0.010 0.000 0.216 146 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 146 P CB 0.000 31.695 31.700 -0.008 0.000 0.726