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 2pqr_1_C DATA FIRST_RESID 97 DATA SEQUENCE SATTFRILAH LDEQRYPLPX XXXEKNLPSL FEGFKATVSI IQQR 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 97 S HA 0.000 nan 4.470 nan 0.000 0.327 97 S C 0.000 174.637 174.600 0.062 0.000 1.055 97 S CA 0.000 58.222 58.200 0.037 0.000 1.107 97 S CB 0.000 63.221 63.200 0.035 0.000 0.593 98 A N 0.252 123.121 122.820 0.081 0.000 2.382 98 A HA 0.282 4.599 4.320 -0.005 0.000 0.228 98 A C 1.706 179.392 177.584 0.172 0.000 1.217 98 A CA 1.262 53.389 52.037 0.152 0.000 0.923 98 A CB -0.761 18.315 19.000 0.126 0.000 0.979 98 A HN 1.178 nan 8.150 nan 0.000 0.515 99 T N -2.642 111.966 114.554 0.091 0.000 2.857 99 T HA -0.159 4.189 4.350 -0.005 0.000 0.266 99 T C 1.967 176.690 174.700 0.038 0.000 1.048 99 T CA 2.130 64.259 62.100 0.049 0.000 1.139 99 T CB -0.935 67.947 68.868 0.024 0.000 0.874 99 T HN 0.347 nan 8.240 nan 0.000 0.455 100 T N 0.771 115.362 114.554 0.061 0.000 2.746 100 T HA -0.134 4.213 4.350 -0.005 0.000 0.267 100 T C 1.569 176.321 174.700 0.087 0.000 1.039 100 T CA 1.372 63.507 62.100 0.058 0.000 1.142 100 T CB -0.814 68.089 68.868 0.058 0.000 0.866 100 T HN 0.396 nan 8.240 nan 0.000 0.444 101 F N 2.103 122.056 119.950 0.005 0.000 2.075 101 F HA 0.047 4.572 4.527 -0.002 0.000 0.297 101 F C 2.443 178.253 175.800 0.016 0.000 1.113 101 F CA 1.530 59.535 58.000 0.008 0.000 1.218 101 F CB -0.547 38.456 39.000 0.004 0.000 0.984 101 F HN 0.068 nan 8.300 nan 0.000 0.472 102 R N 0.504 120.797 120.500 -0.345 0.000 2.103 102 R HA -0.185 4.153 4.340 -0.005 0.000 0.242 102 R C 2.301 178.455 176.300 -0.244 0.000 1.142 102 R CA 2.222 58.085 56.100 -0.395 0.000 0.960 102 R CB -0.727 29.490 30.300 -0.138 0.000 0.858 102 R HN 0.414 nan 8.270 nan 0.000 0.439 103 I N 0.661 121.148 120.570 -0.138 0.000 2.142 103 I HA -0.302 3.865 4.170 -0.005 0.000 0.240 103 I C 2.218 178.302 176.117 -0.055 0.000 1.078 103 I CA 1.421 62.670 61.300 -0.084 0.000 1.343 103 I CB -0.288 37.682 38.000 -0.051 0.000 1.046 103 I HN 0.123 nan 8.210 nan 0.000 0.405 104 L N 0.351 121.534 121.223 -0.067 0.000 2.201 104 L HA -0.094 4.243 4.340 -0.005 0.000 0.212 104 L C 2.068 178.893 176.870 -0.075 0.000 1.105 104 L CA 0.920 55.738 54.840 -0.038 0.000 0.775 104 L CB -0.392 41.671 42.059 0.007 0.000 0.913 104 L HN 0.240 nan 8.230 nan 0.000 0.440 105 A N -2.231 120.470 122.820 -0.200 0.000 2.545 105 A HA 0.050 4.368 4.320 -0.005 0.000 0.277 105 A C 0.524 177.993 177.584 -0.192 0.000 1.301 105 A CA -0.381 51.514 52.037 -0.236 0.000 0.935 105 A CB -0.686 18.054 19.000 -0.433 0.000 1.093 105 A HN 0.345 nan 8.150 nan 0.000 0.519 106 H N 0.102 119.051 119.070 -0.202 0.000 2.764 106 H HA 0.409 4.964 4.556 -0.003 0.000 0.341 106 H C -1.296 173.981 175.328 -0.085 0.000 1.072 106 H CA 0.330 56.296 56.048 -0.138 0.000 1.444 106 H CB 0.637 30.343 29.762 -0.094 0.000 1.458 106 H HN 0.310 nan 8.280 nan 0.000 0.572 107 L N 6.322 127.209 121.223 -0.560 0.000 2.377 107 L HA 0.134 4.472 4.340 -0.005 0.000 0.270 107 L C -0.587 176.034 176.870 -0.416 0.000 0.991 107 L CA -0.743 53.840 54.840 -0.427 0.000 0.851 107 L CB 1.131 43.065 42.059 -0.207 0.000 1.218 107 L HN 0.680 nan 8.230 nan 0.000 0.420 108 D N 3.802 124.011 120.400 -0.318 0.000 2.383 108 D HA 0.009 4.647 4.640 -0.005 0.000 0.245 108 D C 0.883 177.213 176.300 0.050 0.000 1.263 108 D CA 0.185 54.133 54.000 -0.088 0.000 0.936 108 D CB 1.012 41.809 40.800 -0.005 0.000 1.053 108 D HN 0.617 nan 8.370 nan 0.000 0.507 109 E N 2.047 122.253 120.200 0.010 0.000 2.150 109 E HA -0.167 4.180 4.350 -0.005 0.000 0.193 109 E C 1.660 178.272 176.600 0.019 0.000 0.985 109 E CA 0.674 57.092 56.400 0.029 0.000 0.814 109 E CB 0.270 29.976 29.700 0.009 0.000 0.752 109 E HN 0.515 nan 8.360 nan 0.000 0.466 110 Q N 0.465 120.262 119.800 -0.005 0.000 2.079 110 Q HA -0.124 4.213 4.340 -0.005 0.000 0.200 110 Q C 2.221 178.177 176.000 -0.074 0.000 0.974 110 Q CA 1.013 56.799 55.803 -0.028 0.000 0.840 110 Q CB -0.185 28.538 28.738 -0.024 0.000 0.898 110 Q HN 0.232 nan 8.270 nan 0.000 0.430 111 R N -0.245 120.180 120.500 -0.126 0.000 2.090 111 R HA -0.105 4.233 4.340 -0.005 0.000 0.228 111 R C 0.107 176.117 176.300 -0.484 0.000 1.110 111 R CA 0.893 56.796 56.100 -0.328 0.000 0.973 111 R CB 0.208 30.254 30.300 -0.424 0.000 0.869 111 R HN 0.142 nan 8.270 nan 0.000 0.440 112 Y N 2.113 122.387 120.300 -0.045 0.000 2.836 112 Y HA 0.411 4.958 4.550 -0.005 0.000 0.359 112 Y C -2.085 173.795 175.900 -0.035 0.000 1.060 112 Y CA -2.694 55.382 58.100 -0.040 0.000 1.161 112 Y CB 0.890 39.319 38.460 -0.052 0.000 1.225 112 Y HN 0.162 nan 8.280 nan 0.000 0.621 113 P HA 0.151 nan 4.420 nan 0.000 0.276 113 P C -0.433 176.891 177.300 0.039 0.000 1.252 113 P CA -0.539 62.581 63.100 0.035 0.000 0.802 113 P CB 1.829 33.532 31.700 0.005 0.000 1.035 114 L N 2.828 124.066 121.223 0.025 0.000 2.426 114 L HA 0.300 4.637 4.340 -0.005 0.000 0.271 114 L C -1.271 175.608 176.870 0.014 0.000 1.169 114 L CA -0.983 53.868 54.840 0.019 0.000 0.836 114 L CB -0.495 41.571 42.059 0.012 0.000 1.112 114 L HN 0.462 nan 8.230 nan 0.000 0.465 121 K N -1.232 119.176 120.400 0.012 0.000 3.104 121 K HA -0.284 4.033 4.320 -0.005 0.000 0.285 121 K C 0.252 176.859 176.600 0.012 0.000 1.136 121 K CA 1.568 57.862 56.287 0.012 0.000 0.842 121 K CB -2.776 29.730 32.500 0.010 0.000 1.217 121 K HN 0.560 nan 8.250 nan 0.000 0.467 122 N N 0.046 118.754 118.700 0.013 0.000 2.193 122 N HA 0.257 4.994 4.740 -0.005 0.000 0.236 122 N C -0.478 175.041 175.510 0.014 0.000 1.347 122 N CA 0.081 53.139 53.050 0.013 0.000 0.812 122 N CB 0.537 39.031 38.487 0.010 0.000 1.297 122 N HN 0.061 nan 8.380 nan 0.000 0.499 123 L N 2.393 123.626 121.223 0.017 0.000 2.301 123 L HA 0.608 4.945 4.340 -0.005 0.000 0.278 123 L C -2.153 174.733 176.870 0.026 0.000 1.022 123 L CA -1.993 52.859 54.840 0.020 0.000 0.854 123 L CB 0.841 42.911 42.059 0.019 0.000 1.226 123 L HN 0.094 nan 8.230 nan 0.000 0.429 124 P HA 0.111 nan 4.420 nan 0.000 0.264 124 P C -0.345 176.982 177.300 0.046 0.000 1.183 124 P CA -0.012 63.108 63.100 0.033 0.000 0.763 124 P CB 0.430 32.145 31.700 0.025 0.000 0.807 125 S N 2.126 117.865 115.700 0.064 0.000 2.584 125 S HA 0.090 4.557 4.470 -0.005 0.000 0.270 125 S C 1.444 176.104 174.600 0.099 0.000 1.346 125 S CA -0.616 57.636 58.200 0.088 0.000 1.018 125 S CB 0.323 63.600 63.200 0.129 0.000 0.899 125 S HN 0.372 nan 8.310 nan 0.000 0.542 126 L N 0.680 121.968 121.223 0.108 0.000 2.083 126 L HA -0.027 4.311 4.340 -0.005 0.000 0.209 126 L C 2.334 179.312 176.870 0.181 0.000 1.083 126 L CA 1.405 56.315 54.840 0.117 0.000 0.752 126 L CB -0.614 41.503 42.059 0.097 0.000 0.899 126 L HN 0.776 nan 8.230 nan 0.000 0.433 127 F N 1.205 121.186 119.950 0.052 0.000 2.161 127 F HA -0.232 4.293 4.527 -0.004 0.000 0.300 127 F C 2.399 178.280 175.800 0.134 0.000 1.089 127 F CA 1.568 59.619 58.000 0.085 0.000 1.282 127 F CB -0.221 38.798 39.000 0.033 0.000 1.010 127 F HN 0.093 nan 8.300 nan 0.000 0.485 128 E N -0.393 119.819 120.200 0.021 0.000 2.085 128 E HA -0.205 4.143 4.350 -0.005 0.000 0.194 128 E C 2.476 179.019 176.600 -0.096 0.000 0.994 128 E CA 1.109 57.463 56.400 -0.076 0.000 0.801 128 E CB -0.736 28.968 29.700 0.006 0.000 0.743 128 E HN 0.547 nan 8.360 nan 0.000 0.453 129 G N 0.376 109.163 108.800 -0.022 0.000 2.422 129 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.218 129 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.218 129 G C 1.321 176.204 174.900 -0.028 0.000 1.140 129 G CA 0.304 45.393 45.100 -0.018 0.000 0.775 129 G HN 0.252 nan 8.290 nan 0.000 0.545 130 F N 1.644 121.505 119.950 -0.148 0.000 2.095 130 F HA -0.025 4.500 4.527 -0.004 0.000 0.298 130 F C 2.563 178.234 175.800 -0.215 0.000 1.104 130 F CA 1.766 59.676 58.000 -0.150 0.000 1.232 130 F CB 0.092 39.029 39.000 -0.104 0.000 0.987 130 F HN -0.072 nan 8.300 nan 0.000 0.475 131 K N 0.492 120.703 120.400 -0.316 0.000 2.097 131 K HA -0.046 4.271 4.320 -0.005 0.000 0.205 131 K C 2.279 178.704 176.600 -0.291 0.000 1.050 131 K CA 1.086 57.150 56.287 -0.373 0.000 0.938 131 K CB -0.819 31.445 32.500 -0.393 0.000 0.718 131 K HN 0.401 nan 8.250 nan 0.000 0.442 132 A N 0.689 123.379 122.820 -0.217 0.000 1.898 132 A HA -0.108 4.209 4.320 -0.005 0.000 0.216 132 A C 2.298 179.777 177.584 -0.175 0.000 1.181 132 A CA 1.917 53.860 52.037 -0.157 0.000 0.620 132 A CB -0.747 18.190 19.000 -0.105 0.000 0.819 132 A HN 0.245 nan 8.150 nan 0.000 0.442 133 T N -0.501 113.924 114.554 -0.214 0.000 2.821 133 T HA -0.077 4.270 4.350 -0.005 0.000 0.267 133 T C 1.847 176.390 174.700 -0.262 0.000 1.046 133 T CA 1.461 63.438 62.100 -0.204 0.000 1.139 133 T CB -0.268 68.493 68.868 -0.178 0.000 0.871 133 T HN 0.135 nan 8.240 nan 0.000 0.454 134 V N 1.245 120.907 119.914 -0.421 0.000 2.427 134 V HA -0.143 3.974 4.120 -0.005 0.000 0.248 134 V C 2.675 178.634 176.094 -0.226 0.000 1.051 134 V CA 1.803 63.869 62.300 -0.391 0.000 1.048 134 V CB -0.657 30.809 31.823 -0.596 0.000 0.666 134 V HN 0.491 nan 8.190 nan 0.000 0.456 135 S N 0.758 116.339 115.700 -0.198 0.000 2.356 135 S HA -0.202 4.265 4.470 -0.005 0.000 0.223 135 S C 2.012 176.552 174.600 -0.100 0.000 1.032 135 S CA 2.113 60.237 58.200 -0.126 0.000 1.005 135 S CB -0.416 62.719 63.200 -0.110 0.000 0.867 135 S HN 0.675 nan 8.310 nan 0.000 0.449 136 I N -0.347 120.161 120.570 -0.103 0.000 2.493 136 I HA 0.050 4.217 4.170 -0.005 0.000 0.254 136 I C 1.976 178.050 176.117 -0.072 0.000 1.160 136 I CA 1.297 62.551 61.300 -0.077 0.000 1.445 136 I CB -0.468 37.491 38.000 -0.069 0.000 1.086 136 I HN 0.269 nan 8.210 nan 0.000 0.433 137 I N 0.905 121.421 120.570 -0.090 0.000 2.361 137 I HA -0.229 3.939 4.170 -0.005 0.000 0.251 137 I C 2.335 178.417 176.117 -0.059 0.000 1.133 137 I CA 0.991 62.246 61.300 -0.075 0.000 1.413 137 I CB -0.495 37.450 38.000 -0.092 0.000 1.073 137 I HN 0.374 nan 8.210 nan 0.000 0.424 138 Q N 0.231 119.993 119.800 -0.064 0.000 2.226 138 Q HA -0.193 4.145 4.340 -0.005 0.000 0.204 138 Q C 1.986 177.964 176.000 -0.037 0.000 0.975 138 Q CA 1.281 57.056 55.803 -0.048 0.000 0.866 138 Q CB -0.228 28.481 28.738 -0.049 0.000 0.915 138 Q HN 0.604 nan 8.270 nan 0.000 0.440 139 Q N 0.066 119.843 119.800 -0.038 0.000 2.042 139 Q HA 0.048 4.385 4.340 -0.005 0.000 0.194 139 Q C 0.231 176.215 176.000 -0.027 0.000 0.978 139 Q CA 0.127 55.912 55.803 -0.030 0.000 0.828 139 Q CB 0.404 29.125 28.738 -0.029 0.000 0.901 139 Q HN 0.247 nan 8.270 nan 0.000 0.461 140 R N 0.000 120.482 120.500 -0.030 0.000 0.000 140 R HA 0.000 4.337 4.340 -0.005 0.000 0.000 140 R CA 0.000 56.085 56.100 -0.025 0.000 0.000 140 R CB 0.000 30.285 30.300 -0.025 0.000 0.000 140 R HN 0.000 nan 8.270 nan 0.000 0.000