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 2h3s_1_B DATA FIRST_RESID 11 DATA SEQUENCE PVEDLIRFYN DLQQYLNVVT RHRY 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 11 P HA 0.000 4.427 4.420 0.012 0.000 0.216 11 P C 0.000 177.313 177.300 0.022 0.000 1.155 11 P CA 0.000 63.108 63.100 0.014 0.000 0.800 11 P CB 0.000 31.708 31.700 0.014 0.000 0.726 12 V N 5.001 124.929 119.914 0.024 0.000 2.490 12 V HA -0.474 3.669 4.120 0.038 0.000 0.250 12 V C 0.966 177.087 176.094 0.045 0.000 1.061 12 V CA 2.613 64.933 62.300 0.034 0.000 1.064 12 V CB 0.133 31.971 31.823 0.026 0.000 0.670 12 V HN 0.312 8.514 8.190 0.019 0.000 0.461 13 E N -1.222 119.001 120.200 0.038 0.000 2.097 13 E HA -0.338 4.039 4.350 0.044 0.000 0.196 13 E C 2.445 179.082 176.600 0.060 0.000 1.000 13 E CA 3.332 59.758 56.400 0.043 0.000 0.804 13 E CB -0.792 28.927 29.700 0.032 0.000 0.740 13 E HN 0.474 8.842 8.360 0.029 0.009 0.454 14 D N -0.373 120.061 120.400 0.057 0.000 2.117 14 D HA -0.193 4.494 4.640 0.079 0.000 0.198 14 D C 2.367 178.734 176.300 0.112 0.000 0.982 14 D CA 3.116 57.159 54.000 0.071 0.000 0.828 14 D CB 0.118 40.941 40.800 0.040 0.000 0.967 14 D HN -0.589 7.686 8.370 0.043 0.122 0.464 15 L N 0.212 121.495 121.223 0.100 0.000 2.017 15 L HA -0.263 4.160 4.340 0.138 0.000 0.208 15 L C 2.264 179.265 176.870 0.217 0.000 1.073 15 L CA 3.045 57.970 54.840 0.141 0.000 0.745 15 L CB -0.484 41.637 42.059 0.105 0.000 0.894 15 L HN -0.858 7.334 8.230 0.071 0.081 0.432 16 I N -1.876 118.791 120.570 0.162 0.000 2.179 16 I HA -0.525 3.765 4.170 0.200 0.000 0.242 16 I C 2.267 178.484 176.117 0.168 0.000 1.088 16 I CA 3.137 64.533 61.300 0.159 0.000 1.357 16 I CB -1.389 36.664 38.000 0.088 0.000 1.051 16 I HN 0.347 8.627 8.210 0.116 0.000 0.409 17 R N -0.789 119.793 120.500 0.138 0.000 2.091 17 R HA -0.381 4.008 4.340 0.080 0.000 0.238 17 R C 2.759 179.135 176.300 0.126 0.000 1.136 17 R CA 3.610 59.778 56.100 0.113 0.000 0.959 17 R CB -0.236 30.122 30.300 0.097 0.000 0.856 17 R HN -0.229 8.113 8.270 0.120 0.000 0.437 18 F N -0.076 119.897 119.950 0.039 0.000 2.234 18 F HA -0.336 4.188 4.527 -0.006 0.000 0.299 18 F C 1.543 177.332 175.800 -0.019 0.000 1.087 18 F CA 3.113 61.114 58.000 0.002 0.000 1.340 18 F CB 0.252 39.241 39.000 -0.018 0.000 1.031 18 F HN -0.361 8.128 8.300 0.315 0.000 0.500 19 Y N -0.887 119.472 120.300 0.098 0.000 2.206 19 Y HA -0.391 4.173 4.550 0.023 0.000 0.292 19 Y C 1.909 177.789 175.900 -0.033 0.000 1.123 19 Y CA 2.659 60.779 58.100 0.035 0.000 1.142 19 Y CB 0.188 38.691 38.460 0.072 0.000 1.006 19 Y HN -0.427 7.911 8.280 0.316 0.131 0.518 20 N N -0.186 118.628 118.700 0.190 0.000 2.192 20 N HA -0.434 4.378 4.740 0.120 0.000 0.188 20 N C 1.728 177.252 175.510 0.022 0.000 1.013 20 N CA 3.201 56.310 53.050 0.098 0.000 0.863 20 N CB -0.005 38.522 38.487 0.065 0.000 0.990 20 N HN 0.288 8.684 8.380 0.206 0.107 0.430 21 D N -0.131 120.232 120.400 -0.061 0.000 2.144 21 D HA -0.236 4.351 4.640 -0.088 0.000 0.199 21 D C 2.066 178.328 176.300 -0.064 0.000 0.984 21 D CA 3.251 57.182 54.000 -0.115 0.000 0.834 21 D CB -0.014 40.643 40.800 -0.239 0.000 0.955 21 D HN -0.552 7.749 8.370 -0.083 0.019 0.465 22 L N -3.258 117.916 121.223 -0.083 0.000 2.141 22 L HA -0.265 4.075 4.340 -0.001 0.000 0.209 22 L C 2.001 178.909 176.870 0.062 0.000 1.094 22 L CA 2.606 57.433 54.840 -0.022 0.000 0.763 22 L CB -0.221 41.787 42.059 -0.084 0.000 0.908 22 L HN -0.602 7.536 8.230 -0.153 0.000 0.437 23 Q N -2.867 116.979 119.800 0.077 0.000 2.123 23 Q HA -0.258 4.124 4.340 0.071 0.000 0.196 23 Q C 2.202 178.236 176.000 0.057 0.000 0.958 23 Q CA 2.428 58.275 55.803 0.073 0.000 0.841 23 Q CB 0.056 28.837 28.738 0.073 0.000 0.915 23 Q HN -0.692 7.474 8.270 0.073 0.147 0.455 24 Q N 0.565 120.387 119.800 0.037 0.000 2.096 24 Q HA -0.359 3.989 4.340 0.013 0.000 0.204 24 Q C 2.330 178.356 176.000 0.043 0.000 0.982 24 Q CA 3.276 59.086 55.803 0.011 0.000 0.850 24 Q CB 0.030 28.745 28.738 -0.038 0.000 0.901 24 Q HN 0.190 8.476 8.270 0.026 0.000 0.422 25 Y N -1.724 118.560 120.300 -0.027 0.000 2.333 25 Y HA -0.295 4.245 4.550 -0.017 0.000 0.290 25 Y C 1.995 177.887 175.900 -0.013 0.000 1.144 25 Y CA 2.378 60.464 58.100 -0.024 0.000 1.228 25 Y CB 0.053 38.488 38.460 -0.041 0.000 0.985 25 Y HN -0.294 8.057 8.280 0.120 0.000 0.542 26 L N -4.530 116.789 121.223 0.161 0.000 2.554 26 L HA 0.062 4.451 4.340 0.082 0.000 0.225 26 L C 1.158 178.062 176.870 0.056 0.000 1.104 26 L CA 0.681 55.569 54.840 0.079 0.000 0.866 26 L CB -0.250 41.827 42.059 0.029 0.000 1.047 26 L HN -0.339 7.827 8.230 0.136 0.145 0.468 27 N N -0.228 118.507 118.700 0.059 0.000 2.254 27 N HA 0.091 4.849 4.740 0.029 0.000 0.190 27 N C 0.801 176.339 175.510 0.047 0.000 1.107 27 N CA 2.135 55.208 53.050 0.038 0.000 0.869 27 N CB 1.109 39.610 38.487 0.022 0.000 0.983 27 N HN -0.344 7.903 8.380 0.071 0.175 0.487 28 V N -2.967 116.987 119.914 0.066 0.000 3.604 28 V HA -0.017 4.146 4.120 0.072 0.000 0.277 28 V C -0.055 176.109 176.094 0.116 0.000 1.399 28 V CA 1.319 63.661 62.300 0.071 0.000 1.034 28 V CB 1.345 33.181 31.823 0.021 0.000 0.824 28 V HN -0.174 8.064 8.190 0.081 0.000 0.439 29 V N -0.050 119.948 119.914 0.139 0.000 2.721 29 V HA -0.083 4.127 4.120 0.150 0.000 0.236 29 V C 1.519 177.702 176.094 0.149 0.000 1.116 29 V CA 2.747 65.141 62.300 0.157 0.000 1.148 29 V CB 1.141 33.086 31.823 0.203 0.000 0.886 29 V HN -0.618 7.656 8.190 0.140 0.000 0.490 30 T N 0.741 115.369 114.554 0.123 0.000 2.915 30 T HA -0.310 4.141 4.350 0.169 0.000 0.269 30 T C 1.275 176.063 174.700 0.147 0.000 1.071 30 T CA 3.840 66.018 62.100 0.129 0.000 1.132 30 T CB -0.440 68.458 68.868 0.050 0.000 0.878 30 T HN -0.024 8.282 8.240 0.110 0.000 0.479 31 R N 0.221 120.785 120.500 0.106 0.000 2.285 31 R HA -0.230 4.155 4.340 0.075 0.000 0.213 31 R C 0.894 177.232 176.300 0.064 0.000 1.068 31 R CA 2.019 58.163 56.100 0.073 0.000 1.004 31 R CB -0.162 30.157 30.300 0.032 0.000 0.873 31 R HN -0.136 8.183 8.270 0.091 0.006 0.467 32 H N -4.430 114.682 119.070 0.069 0.000 2.893 32 H HA 0.185 4.769 4.556 0.047 0.000 0.270 32 H C -0.580 174.783 175.328 0.058 0.000 1.095 32 H CA 0.315 56.395 56.048 0.054 0.000 1.186 32 H CB 1.266 31.053 29.762 0.041 0.000 1.562 32 H HN -0.544 7.698 8.280 0.216 0.167 0.536 33 R N -2.244 118.384 120.500 0.214 0.000 2.435 33 R HA 0.002 4.420 4.340 0.129 0.000 0.221 33 R C -0.497 175.884 176.300 0.136 0.000 0.885 33 R CA 0.120 56.312 56.100 0.153 0.000 1.018 33 R CB 2.397 32.775 30.300 0.130 0.000 1.259 33 R HN -0.565 7.700 8.270 0.211 0.131 0.597 34 Y N 0.000 120.328 120.300 0.046 0.000 2.660 34 Y HA 0.000 4.565 4.550 0.024 0.000 0.201 34 Y CA 0.000 58.117 58.100 0.028 0.000 1.940 34 Y CB 0.000 38.474 38.460 0.022 0.000 1.050 34 Y HN 0.000 8.343 8.280 0.281 0.105 0.758