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 1fav_1_C DATA FIRST_RESID 123 DATA SEQUENCE EXNNYTSLIH SLIEESQNQQ EKNEQELLEL 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 123 E HA 0.000 nan 4.350 nan 0.000 0.291 123 E C 0.000 176.533 176.600 -0.111 0.000 1.382 123 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 123 E CB 0.000 29.650 29.700 -0.083 0.000 0.812 126 N N -0.134 118.504 118.700 -0.103 0.000 2.219 126 N HA 0.186 4.926 4.740 0.000 0.000 0.238 126 N C 0.843 176.249 175.510 -0.174 0.000 1.061 126 N CA 0.989 53.910 53.050 -0.214 0.000 1.162 126 N CB 0.069 38.333 38.487 -0.371 0.000 1.518 126 N HN 0.667 nan 8.380 nan 0.000 0.609 127 Y N 0.686 120.962 120.300 -0.040 0.000 2.420 127 Y HA 0.080 4.630 4.550 0.000 0.000 0.292 127 Y C 2.488 178.327 175.900 -0.102 0.000 1.119 127 Y CA 0.854 58.919 58.100 -0.057 0.000 1.229 127 Y CB -0.127 38.303 38.460 -0.049 0.000 1.026 127 Y HN 0.205 nan 8.280 nan 0.000 0.554 128 T N -1.332 113.239 114.554 0.029 0.000 2.821 128 T HA -0.182 4.168 4.350 0.000 0.000 0.267 128 T C 1.993 176.516 174.700 -0.295 0.000 1.046 128 T CA 1.517 63.529 62.100 -0.146 0.000 1.139 128 T CB -0.312 68.500 68.868 -0.094 0.000 0.871 128 T HN 0.222 nan 8.240 nan 0.000 0.454 129 S N 0.590 116.235 115.700 -0.090 0.000 2.489 129 S HA 0.077 4.547 4.470 0.000 0.000 0.228 129 S C 1.765 176.362 174.600 -0.005 0.000 0.995 129 S CA 0.061 58.262 58.200 0.001 0.000 0.934 129 S CB -0.285 62.946 63.200 0.051 0.000 0.771 129 S HN 0.327 nan 8.310 nan 0.000 0.522 130 L N 1.085 122.297 121.223 -0.018 0.000 2.270 130 L HA 0.332 4.673 4.340 0.000 0.000 0.210 130 L C 1.631 178.499 176.870 -0.004 0.000 1.104 130 L CA 1.433 56.282 54.840 0.015 0.000 0.804 130 L CB -0.388 41.707 42.059 0.060 0.000 0.937 130 L HN 0.337 nan 8.230 nan 0.000 0.450 131 I N -1.197 119.329 120.570 -0.073 0.000 2.333 131 I HA -0.184 3.986 4.170 0.000 0.000 0.246 131 I C 2.284 178.385 176.117 -0.027 0.000 1.106 131 I CA 0.539 61.791 61.300 -0.080 0.000 1.411 131 I CB -0.660 37.258 38.000 -0.138 0.000 1.082 131 I HN 0.268 nan 8.210 nan 0.000 0.420 132 H N 0.000 119.085 119.070 0.025 0.000 2.422 132 H HA -0.143 4.413 4.556 0.000 0.000 0.298 132 H C 2.525 177.863 175.328 0.015 0.000 1.098 132 H CA 1.612 57.670 56.048 0.018 0.000 1.315 132 H CB -0.392 29.379 29.762 0.016 0.000 1.382 132 H HN 0.264 nan 8.280 nan 0.000 0.523 133 S N 0.156 115.933 115.700 0.128 0.000 2.338 133 S HA -0.070 4.400 4.470 0.000 0.000 0.218 133 S C 2.354 176.986 174.600 0.053 0.000 1.032 133 S CA 0.716 58.962 58.200 0.076 0.000 0.999 133 S CB -0.350 62.883 63.200 0.054 0.000 0.905 133 S HN 0.265 nan 8.310 nan 0.000 0.439 134 L N 1.062 122.308 121.223 0.039 0.000 2.043 134 L HA -0.127 4.213 4.340 0.000 0.000 0.212 134 L C 2.386 179.274 176.870 0.031 0.000 1.075 134 L CA 1.462 56.318 54.840 0.027 0.000 0.752 134 L CB -0.564 41.504 42.059 0.016 0.000 0.891 134 L HN 0.402 nan 8.230 nan 0.000 0.432 135 I N -0.747 119.849 120.570 0.043 0.000 2.439 135 I HA -0.239 3.931 4.170 0.000 0.000 0.251 135 I C 2.634 178.776 176.117 0.042 0.000 1.139 135 I CA 1.053 62.380 61.300 0.044 0.000 1.438 135 I CB -0.364 37.673 38.000 0.063 0.000 1.085 135 I HN 0.376 nan 8.210 nan 0.000 0.427 136 E N 1.740 121.970 120.200 0.050 0.000 2.015 136 E HA -0.307 4.043 4.350 0.000 0.000 0.191 136 E C 2.081 178.696 176.600 0.026 0.000 0.991 136 E CA 1.610 58.032 56.400 0.037 0.000 0.802 136 E CB -0.101 29.623 29.700 0.040 0.000 0.759 136 E HN 0.493 nan 8.360 nan 0.000 0.447 137 E N 0.008 120.224 120.200 0.027 0.000 2.160 137 E HA -0.121 4.229 4.350 0.000 0.000 0.195 137 E C 1.426 178.036 176.600 0.017 0.000 0.991 137 E CA 1.270 57.682 56.400 0.020 0.000 0.810 137 E CB 0.003 29.716 29.700 0.021 0.000 0.742 137 E HN 0.073 nan 8.360 nan 0.000 0.466 138 S N -0.169 115.543 115.700 0.019 0.000 2.671 138 S HA 0.029 4.499 4.470 0.000 0.000 0.220 138 S C 1.148 175.756 174.600 0.014 0.000 0.951 138 S CA 0.001 58.210 58.200 0.015 0.000 0.932 138 S CB 0.211 63.419 63.200 0.014 0.000 0.777 138 S HN 0.299 nan 8.310 nan 0.000 0.508 139 Q N 0.790 120.599 119.800 0.014 0.000 2.511 139 Q HA 0.155 4.495 4.340 0.000 0.000 0.236 139 Q C 1.539 177.544 176.000 0.009 0.000 0.893 139 Q CA 0.149 55.960 55.803 0.012 0.000 0.947 139 Q CB 0.154 28.900 28.738 0.014 0.000 1.110 139 Q HN 0.348 nan 8.270 nan 0.000 0.591 140 N N 0.814 119.520 118.700 0.010 0.000 2.084 140 N HA -0.196 4.544 4.740 0.000 0.000 0.190 140 N C 1.692 177.206 175.510 0.007 0.000 1.030 140 N CA 1.582 54.636 53.050 0.007 0.000 0.849 140 N CB -0.153 38.338 38.487 0.008 0.000 1.012 140 N HN 0.351 nan 8.380 nan 0.000 0.423 141 Q N 0.688 120.492 119.800 0.007 0.000 2.061 141 Q HA -0.219 4.122 4.340 0.000 0.000 0.204 141 Q C 2.092 178.095 176.000 0.005 0.000 0.984 141 Q CA 1.515 57.322 55.803 0.006 0.000 0.846 141 Q CB -0.220 28.522 28.738 0.006 0.000 0.902 141 Q HN 0.249 nan 8.270 nan 0.000 0.421 142 Q N 1.163 120.966 119.800 0.006 0.000 2.170 142 Q HA -0.203 4.137 4.340 0.000 0.000 0.203 142 Q C 1.610 177.612 176.000 0.004 0.000 0.976 142 Q CA 1.699 57.505 55.803 0.005 0.000 0.858 142 Q CB -0.046 28.696 28.738 0.006 0.000 0.907 142 Q HN 0.463 nan 8.270 nan 0.000 0.433 143 E N -0.483 119.720 120.200 0.005 0.000 2.152 143 E HA -0.176 4.174 4.350 0.000 0.000 0.192 143 E C 1.722 178.324 176.600 0.003 0.000 0.983 143 E CA 0.935 57.337 56.400 0.004 0.000 0.818 143 E CB -0.004 29.698 29.700 0.004 0.000 0.758 143 E HN 0.334 nan 8.360 nan 0.000 0.467 144 K N 0.238 120.640 120.400 0.004 0.000 2.021 144 K HA -0.101 4.219 4.320 0.000 0.000 0.205 144 K C 1.809 178.411 176.600 0.003 0.000 1.047 144 K CA 1.279 57.568 56.287 0.003 0.000 0.943 144 K CB -0.008 32.494 32.500 0.004 0.000 0.725 144 K HN 0.008 nan 8.250 nan 0.000 0.439 145 N N 1.628 120.330 118.700 0.003 0.000 2.132 145 N HA -0.194 4.546 4.740 0.000 0.000 0.191 145 N C 1.362 176.873 175.510 0.002 0.000 1.015 145 N CA 1.728 54.780 53.050 0.003 0.000 0.864 145 N CB -0.159 38.329 38.487 0.003 0.000 1.006 145 N HN 0.425 nan 8.380 nan 0.000 0.430 146 E N -0.103 120.098 120.200 0.002 0.000 2.107 146 E HA -0.170 4.180 4.350 0.000 0.000 0.191 146 E C 1.810 178.411 176.600 0.002 0.000 0.982 146 E CA 0.557 56.958 56.400 0.002 0.000 0.809 146 E CB -0.048 29.653 29.700 0.002 0.000 0.756 146 E HN 0.282 nan 8.360 nan 0.000 0.459 147 Q N 1.661 121.462 119.800 0.002 0.000 1.975 147 Q HA -0.222 4.118 4.340 0.000 0.000 0.205 147 Q C 1.812 177.813 176.000 0.002 0.000 0.990 147 Q CA 1.931 57.735 55.803 0.002 0.000 0.845 147 Q CB -0.061 28.678 28.738 0.002 0.000 0.913 147 Q HN 0.243 nan 8.270 nan 0.000 0.420 148 E N -0.346 119.855 120.200 0.002 0.000 2.097 148 E HA -0.234 4.116 4.350 0.000 0.000 0.196 148 E C 1.929 178.530 176.600 0.001 0.000 1.000 148 E CA 1.213 57.614 56.400 0.001 0.000 0.804 148 E CB -0.346 29.355 29.700 0.002 0.000 0.740 148 E HN 0.272 nan 8.360 nan 0.000 0.454 149 L N 1.091 122.315 121.223 0.001 0.000 2.127 149 L HA -0.195 4.145 4.340 0.000 0.000 0.211 149 L C 2.508 179.379 176.870 0.001 0.000 1.089 149 L CA 1.741 56.581 54.840 0.001 0.000 0.757 149 L CB -0.743 41.317 42.059 0.001 0.000 0.899 149 L HN 0.206 nan 8.230 nan 0.000 0.434 150 L N -1.504 119.719 121.223 0.001 0.000 2.044 150 L HA -0.033 4.307 4.340 0.000 0.000 0.205 150 L C 1.924 178.795 176.870 0.001 0.000 1.075 150 L CA 1.723 56.564 54.840 0.001 0.000 0.747 150 L CB -1.534 40.526 42.059 0.001 0.000 0.903 150 L HN 0.397 nan 8.230 nan 0.000 0.435 151 E N 0.568 120.769 120.200 0.001 0.000 2.888 151 E HA 0.319 4.669 4.350 0.000 0.000 0.271 151 E C -0.500 176.100 176.600 0.001 0.000 1.527 151 E CA -0.223 56.177 56.400 0.001 0.000 1.700 151 E CB -0.228 29.472 29.700 0.001 0.000 1.410 151 E HN 0.561 nan 8.360 nan 0.000 0.445 152 L N 0.000 121.223 121.223 0.001 0.000 2.949 152 L HA 0.000 4.340 4.340 0.000 0.000 0.249 152 L CA 0.000 54.840 54.840 0.001 0.000 0.813 152 L CB 0.000 42.059 42.059 0.001 0.000 0.961 152 L HN 0.000 nan 8.230 nan 0.000 0.502