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 1pq1_1_B DATA FIRST_RESID 83 DATA SEQUENCE DLRPEIRIAQ ELRRIGDEFN ETYTRRVFAN DYR 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 83 D HA 0.000 nan 4.640 nan 0.000 0.175 83 D C 0.000 176.300 176.300 0.000 0.000 2.045 83 D CA 0.000 54.000 54.000 0.000 0.000 0.868 83 D CB 0.000 nan 40.800 nan 0.000 0.688 84 L N 0.747 121.970 121.223 -0.000 0.000 2.375 84 L HA 0.630 4.967 4.340 -0.006 0.000 0.271 84 L C 1.030 177.899 176.870 -0.001 0.000 1.107 84 L CA -0.894 53.946 54.840 -0.000 0.000 0.806 84 L CB 1.397 43.456 42.059 -0.000 0.000 1.146 84 L HN 0.201 nan 8.230 nan 0.000 0.447 85 R N 2.243 122.742 120.500 -0.001 0.000 2.694 85 R HA 0.069 4.405 4.340 -0.006 0.000 0.268 85 R C -1.605 174.694 176.300 -0.002 0.000 1.061 85 R CA -1.211 54.888 56.100 -0.002 0.000 1.133 85 R CB -0.083 30.216 30.300 -0.002 0.000 1.020 85 R HN 0.363 nan 8.270 nan 0.000 0.475 86 P HA -0.215 nan 4.420 nan 0.000 0.214 86 P C 0.471 177.768 177.300 -0.004 0.000 1.163 86 P CA 1.359 64.457 63.100 -0.004 0.000 0.889 86 P CB 0.243 31.941 31.700 -0.004 0.000 0.790 87 E N -0.943 119.254 120.200 -0.004 0.000 2.097 87 E HA -0.169 4.177 4.350 -0.006 0.000 0.196 87 E C 1.936 178.533 176.600 -0.005 0.000 1.000 87 E CA 1.120 57.517 56.400 -0.005 0.000 0.804 87 E CB -0.814 28.883 29.700 -0.005 0.000 0.740 87 E HN 0.207 nan 8.360 nan 0.000 0.454 88 I N 0.164 120.732 120.570 -0.003 0.000 2.333 88 I HA -0.108 4.058 4.170 -0.006 0.000 0.246 88 I C 2.367 178.483 176.117 -0.002 0.000 1.106 88 I CA 0.995 62.294 61.300 -0.003 0.000 1.411 88 I CB -0.961 37.038 38.000 -0.001 0.000 1.082 88 I HN 0.114 nan 8.210 nan 0.000 0.420 89 R N 1.108 121.607 120.500 -0.003 0.000 2.083 89 R HA -0.171 4.165 4.340 -0.006 0.000 0.237 89 R C 2.267 178.565 176.300 -0.004 0.000 1.137 89 R CA 1.527 57.626 56.100 -0.002 0.000 0.951 89 R CB 0.010 30.308 30.300 -0.003 0.000 0.851 89 R HN 0.148 nan 8.270 nan 0.000 0.434 90 I N 1.018 121.585 120.570 -0.006 0.000 2.179 90 I HA -0.186 3.980 4.170 -0.006 0.000 0.242 90 I C 2.597 178.709 176.117 -0.009 0.000 1.088 90 I CA 1.468 62.764 61.300 -0.008 0.000 1.357 90 I CB -1.623 36.370 38.000 -0.010 0.000 1.051 90 I HN 0.257 nan 8.210 nan 0.000 0.409 91 A N 0.343 123.158 122.820 -0.007 0.000 1.908 91 A HA -0.231 4.085 4.320 -0.006 0.000 0.218 91 A C 2.211 179.793 177.584 -0.004 0.000 1.181 91 A CA 1.480 53.513 52.037 -0.007 0.000 0.627 91 A CB -0.631 18.366 19.000 -0.005 0.000 0.818 91 A HN 0.560 nan 8.150 nan 0.000 0.445 92 Q N -1.304 118.495 119.800 -0.002 0.000 2.230 92 Q HA -0.148 4.188 4.340 -0.006 0.000 0.202 92 Q C 1.965 177.966 176.000 0.001 0.000 0.963 92 Q CA 1.243 57.047 55.803 0.001 0.000 0.866 92 Q CB -0.066 28.674 28.738 0.002 0.000 0.931 92 Q HN 0.744 nan 8.270 nan 0.000 0.452 93 E N 1.435 121.634 120.200 -0.002 0.000 2.072 93 E HA -0.102 4.244 4.350 -0.006 0.000 0.190 93 E C 1.777 178.374 176.600 -0.005 0.000 0.982 93 E CA 0.839 57.237 56.400 -0.002 0.000 0.803 93 E CB -0.181 29.516 29.700 -0.005 0.000 0.755 93 E HN 0.275 nan 8.360 nan 0.000 0.453 94 L N 0.300 121.517 121.223 -0.011 0.000 2.083 94 L HA -0.110 4.226 4.340 -0.006 0.000 0.209 94 L C 2.865 179.730 176.870 -0.007 0.000 1.083 94 L CA 1.485 56.314 54.840 -0.018 0.000 0.752 94 L CB -0.475 41.570 42.059 -0.023 0.000 0.899 94 L HN 0.173 nan 8.230 nan 0.000 0.433 95 R N 0.497 120.997 120.500 0.000 0.000 2.073 95 R HA -0.163 4.174 4.340 -0.006 0.000 0.234 95 R C 2.456 178.767 176.300 0.019 0.000 1.134 95 R CA 1.425 57.530 56.100 0.009 0.000 0.952 95 R CB -0.102 30.203 30.300 0.008 0.000 0.850 95 R HN 0.279 nan 8.270 nan 0.000 0.433 96 R N 0.610 121.120 120.500 0.017 0.000 2.073 96 R HA -0.120 4.216 4.340 -0.006 0.000 0.234 96 R C 2.464 178.786 176.300 0.038 0.000 1.134 96 R CA 2.045 58.160 56.100 0.025 0.000 0.952 96 R CB -0.527 29.785 30.300 0.020 0.000 0.850 96 R HN 0.466 nan 8.270 nan 0.000 0.433 97 I N -2.803 117.784 120.570 0.029 0.000 2.546 97 I HA 0.059 4.225 4.170 -0.006 0.000 0.255 97 I C 2.099 178.257 176.117 0.068 0.000 1.163 97 I CA 1.526 62.850 61.300 0.040 0.000 1.457 97 I CB -0.663 37.339 38.000 0.003 0.000 1.092 97 I HN 0.015 nan 8.210 nan 0.000 0.434 98 G N 1.336 110.162 108.800 0.045 0.000 2.402 98 G HA2 -0.192 3.764 3.960 -0.006 0.000 0.216 98 G HA3 -0.192 3.764 3.960 -0.006 0.000 0.216 98 G C 1.179 176.155 174.900 0.127 0.000 1.162 98 G CA 0.929 46.071 45.100 0.070 0.000 0.777 98 G HN 0.335 nan 8.290 nan 0.000 0.539 99 D N 0.140 120.592 120.400 0.087 0.000 2.117 99 D HA -0.067 4.569 4.640 -0.006 0.000 0.198 99 D C 2.216 178.577 176.300 0.101 0.000 0.982 99 D CA 0.961 55.009 54.000 0.080 0.000 0.828 99 D CB -0.223 40.608 40.800 0.052 0.000 0.967 99 D HN 0.529 nan 8.370 nan 0.000 0.464 100 E N -0.468 119.800 120.200 0.113 0.000 2.077 100 E HA -0.200 4.146 4.350 -0.006 0.000 0.193 100 E C 1.959 178.666 176.600 0.178 0.000 0.989 100 E CA 0.628 57.100 56.400 0.119 0.000 0.800 100 E CB -0.191 29.575 29.700 0.110 0.000 0.746 100 E HN 0.159 nan 8.360 nan 0.000 0.452 101 F N 1.828 121.812 119.950 0.056 0.000 2.134 101 F HA -0.164 4.362 4.527 -0.001 0.000 0.299 101 F C 2.100 177.985 175.800 0.143 0.000 1.097 101 F CA 1.976 60.039 58.000 0.105 0.000 1.264 101 F CB -0.527 38.516 39.000 0.071 0.000 1.001 101 F HN 0.080 nan 8.300 nan 0.000 0.479 102 N N 0.268 119.070 118.700 0.170 0.000 2.120 102 N HA -0.251 4.485 4.740 -0.006 0.000 0.188 102 N C 1.850 177.367 175.510 0.012 0.000 1.024 102 N CA 1.478 54.556 53.050 0.048 0.000 0.852 102 N CB -0.318 38.202 38.487 0.055 0.000 1.003 102 N HN 0.311 nan 8.380 nan 0.000 0.424 103 E N -0.378 119.840 120.200 0.030 0.000 2.110 103 E HA -0.109 4.237 4.350 -0.006 0.000 0.193 103 E C 1.611 178.194 176.600 -0.029 0.000 0.988 103 E CA 1.639 58.043 56.400 0.007 0.000 0.804 103 E CB -0.737 28.980 29.700 0.029 0.000 0.745 103 E HN 0.322 nan 8.360 nan 0.000 0.458 104 T N -0.318 114.213 114.554 -0.039 0.000 2.708 104 T HA -0.148 4.198 4.350 -0.006 0.000 0.266 104 T C 1.295 175.866 174.700 -0.214 0.000 1.037 104 T CA 1.676 63.699 62.100 -0.128 0.000 1.146 104 T CB -0.526 68.236 68.868 -0.177 0.000 0.865 104 T HN 0.263 nan 8.240 nan 0.000 0.435 105 Y N 1.386 121.505 120.300 -0.303 0.000 2.314 105 Y HA -0.039 4.507 4.550 -0.006 0.000 0.293 105 Y C 2.954 178.688 175.900 -0.276 0.000 1.129 105 Y CA 0.737 58.664 58.100 -0.288 0.000 1.201 105 Y CB -0.878 37.387 38.460 -0.325 0.000 0.999 105 Y HN 0.161 nan 8.280 nan 0.000 0.541 106 T N -0.158 114.314 114.554 -0.136 0.000 2.777 106 T HA -0.184 4.163 4.350 -0.006 0.000 0.266 106 T C 2.066 176.490 174.700 -0.460 0.000 1.040 106 T CA 1.295 63.181 62.100 -0.357 0.000 1.141 106 T CB -0.169 68.538 68.868 -0.268 0.000 0.868 106 T HN 0.256 nan 8.240 nan 0.000 0.444 107 R N 1.034 121.412 120.500 -0.203 0.000 2.096 107 R HA -0.029 4.307 4.340 -0.006 0.000 0.235 107 R C 2.429 178.671 176.300 -0.096 0.000 1.127 107 R CA 1.099 57.150 56.100 -0.081 0.000 0.968 107 R CB -0.074 30.203 30.300 -0.038 0.000 0.861 107 R HN 0.340 nan 8.270 nan 0.000 0.440 108 R N -0.063 120.341 120.500 -0.159 0.000 2.075 108 R HA -0.064 4.272 4.340 -0.006 0.000 0.232 108 R C 2.333 178.569 176.300 -0.107 0.000 1.126 108 R CA 1.399 57.416 56.100 -0.140 0.000 0.963 108 R CB -0.339 29.830 30.300 -0.218 0.000 0.858 108 R HN 0.101 nan 8.270 nan 0.000 0.435 109 V N 0.846 120.655 119.914 -0.175 0.000 2.261 109 V HA -0.243 3.873 4.120 -0.006 0.000 0.246 109 V C 2.124 178.201 176.094 -0.028 0.000 1.047 109 V CA 1.874 64.085 62.300 -0.149 0.000 1.015 109 V CB -0.618 31.038 31.823 -0.278 0.000 0.642 109 V HN 0.236 nan 8.190 nan 0.000 0.446 110 F N 0.429 120.342 119.950 -0.062 0.000 2.171 110 F HA -0.179 4.345 4.527 -0.006 0.000 0.300 110 F C 2.487 178.206 175.800 -0.135 0.000 1.090 110 F CA 0.796 58.741 58.000 -0.092 0.000 1.293 110 F CB -0.390 38.566 39.000 -0.073 0.000 1.013 110 F HN 0.172 nan 8.300 nan 0.000 0.486 111 A N -0.260 122.612 122.820 0.087 0.000 2.066 111 A HA -0.104 4.212 4.320 -0.006 0.000 0.218 111 A C 1.388 178.980 177.584 0.014 0.000 1.157 111 A CA 1.239 53.289 52.037 0.023 0.000 0.670 111 A CB -0.354 18.668 19.000 0.036 0.000 0.804 111 A HN 0.336 nan 8.150 nan 0.000 0.453 112 N N 0.535 119.246 118.700 0.019 0.000 2.235 112 N HA 0.032 4.768 4.740 -0.006 0.000 0.231 112 N C -0.838 174.718 175.510 0.076 0.000 1.177 112 N CA 0.299 53.406 53.050 0.095 0.000 0.874 112 N CB 0.528 39.062 38.487 0.078 0.000 1.097 112 N HN 0.593 nan 8.380 nan 0.000 0.518 113 D N -0.398 119.975 120.400 -0.044 0.000 3.072 113 D HA 0.023 4.659 4.640 -0.006 0.000 0.250 113 D C 0.625 176.897 176.300 -0.046 0.000 1.304 113 D CA -0.629 53.364 54.000 -0.011 0.000 0.861 113 D CB -0.617 40.192 40.800 0.016 0.000 1.062 113 D HN 0.124 nan 8.370 nan 0.000 0.481 114 Y N 0.989 121.306 120.300 0.028 0.000 2.314 114 Y HA 0.153 4.699 4.550 -0.006 0.000 0.293 114 Y C 1.961 177.870 175.900 0.016 0.000 1.129 114 Y CA 1.361 59.472 58.100 0.018 0.000 1.201 114 Y CB 0.130 38.597 38.460 0.012 0.000 0.999 114 Y HN 0.447 nan 8.280 nan 0.000 0.541 115 R N 0.000 120.610 120.500 0.183 0.000 2.786 115 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 115 R CA 0.000 56.163 56.100 0.105 0.000 0.921 115 R CB 0.000 nan 30.300 nan 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535