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 3aa1_1_C DATA FIRST_RESID 149 DATA SEQUENCE YLAHPTRDRA KIQHSRRPPT R 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 149 Y HA 0.000 nan 4.550 nan 0.000 0.201 149 Y C 0.000 175.847 175.900 -0.089 0.000 1.272 149 Y CA 0.000 58.077 58.100 -0.039 0.000 1.940 149 Y CB 0.000 38.448 38.460 -0.020 0.000 1.050 150 L N 1.599 122.841 121.223 0.031 0.000 2.399 150 L HA 0.663 5.010 4.340 0.012 0.000 0.266 150 L C 0.508 177.138 176.870 -0.401 0.000 1.114 150 L CA -0.544 54.225 54.840 -0.118 0.000 0.804 150 L CB 0.993 43.000 42.059 -0.087 0.000 1.146 150 L HN 0.124 nan 8.230 nan 0.000 0.451 151 A N 1.185 123.830 122.820 -0.292 0.000 2.354 151 A HA 0.365 4.692 4.320 0.012 0.000 0.269 151 A C -0.427 176.935 177.584 -0.371 0.000 1.109 151 A CA -0.385 51.475 52.037 -0.294 0.000 0.800 151 A CB 0.044 18.976 19.000 -0.112 0.000 1.045 151 A HN 0.723 nan 8.150 nan 0.000 0.489 152 H N 3.706 122.782 119.070 0.009 0.000 2.360 152 H HA 0.203 4.766 4.556 0.013 0.000 0.233 152 H C -1.942 173.387 175.328 0.003 0.000 1.473 152 H CA -1.868 54.184 56.048 0.007 0.000 1.352 152 H CB 0.326 30.091 29.762 0.005 0.000 1.493 152 H HN 0.543 nan 8.280 nan 0.000 0.533 153 P HA -0.142 nan 4.420 nan 0.000 0.221 153 P C 1.490 178.820 177.300 0.049 0.000 1.145 153 P CA 1.146 64.277 63.100 0.051 0.000 0.795 153 P CB -0.007 31.711 31.700 0.030 0.000 0.775 154 T N -3.394 111.195 114.554 0.059 0.000 3.072 154 T HA -0.004 4.353 4.350 0.012 0.000 0.266 154 T C 1.925 176.639 174.700 0.023 0.000 1.127 154 T CA 0.431 62.551 62.100 0.033 0.000 1.107 154 T CB -0.527 68.356 68.868 0.026 0.000 0.910 154 T HN 0.097 nan 8.240 nan 0.000 0.513 155 R N 0.996 121.519 120.500 0.037 0.000 2.148 155 R HA 0.024 4.371 4.340 0.012 0.000 0.223 155 R C 0.987 177.296 176.300 0.016 0.000 1.088 155 R CA 1.317 57.430 56.100 0.023 0.000 0.985 155 R CB 0.071 30.397 30.300 0.043 0.000 0.880 155 R HN 0.538 nan 8.270 nan 0.000 0.451 156 D N 0.182 120.595 120.400 0.021 0.000 2.431 156 D HA -0.001 4.646 4.640 0.012 0.000 0.213 156 D C 0.227 176.531 176.300 0.006 0.000 1.130 156 D CA -0.015 53.992 54.000 0.012 0.000 0.834 156 D CB 0.417 41.227 40.800 0.016 0.000 0.985 156 D HN 0.261 nan 8.370 nan 0.000 0.504 157 R N 0.815 121.319 120.500 0.006 0.000 2.560 157 R HA 0.560 4.907 4.340 0.012 0.000 0.270 157 R C 0.141 176.438 176.300 -0.006 0.000 1.074 157 R CA -0.559 55.542 56.100 0.001 0.000 1.140 157 R CB 0.847 31.149 30.300 0.004 0.000 1.073 157 R HN -0.213 nan 8.270 nan 0.000 0.527 158 A N 2.628 125.443 122.820 -0.008 0.000 2.603 158 A HA 0.030 4.358 4.320 0.012 0.000 0.235 158 A C -0.291 177.278 177.584 -0.024 0.000 1.035 158 A CA 0.372 52.400 52.037 -0.016 0.000 0.755 158 A CB 0.089 19.081 19.000 -0.015 0.000 0.954 158 A HN 0.672 nan 8.150 nan 0.000 0.511 159 K N 1.973 122.352 120.400 -0.034 0.000 2.208 159 K HA 0.471 4.798 4.320 0.012 0.000 0.247 159 K C -0.331 176.218 176.600 -0.085 0.000 0.953 159 K CA -0.736 55.521 56.287 -0.051 0.000 0.837 159 K CB 1.718 34.191 32.500 -0.045 0.000 1.131 159 K HN 0.659 nan 8.250 nan 0.000 0.431 160 I N 2.062 122.560 120.570 -0.120 0.000 2.752 160 I HA -0.171 4.006 4.170 0.012 0.000 0.289 160 I C 1.226 177.185 176.117 -0.263 0.000 1.197 160 I CA 0.755 61.911 61.300 -0.240 0.000 1.432 160 I CB 0.377 38.216 38.000 -0.268 0.000 1.359 160 I HN 0.525 nan 8.210 nan 0.000 0.571 161 Q N 3.917 123.524 119.800 -0.322 0.000 2.164 161 Q HA 0.101 4.448 4.340 0.012 0.000 0.226 161 Q C -0.503 175.439 176.000 -0.097 0.000 0.813 161 Q CA -0.040 55.667 55.803 -0.160 0.000 0.978 161 Q CB 0.351 29.040 28.738 -0.080 0.000 1.149 161 Q HN 0.779 nan 8.270 nan 0.000 0.489 162 H N -2.726 116.344 119.070 0.000 0.000 2.509 162 H HA 0.653 5.216 4.556 0.012 0.000 0.359 162 H C -0.356 174.972 175.328 -0.000 0.000 1.253 162 H CA -0.861 55.187 56.048 -0.000 0.000 1.373 162 H CB 0.673 30.435 29.762 -0.000 0.000 1.555 162 H HN -0.216 nan 8.280 nan 0.000 0.586 163 S N 2.624 118.422 115.700 0.164 0.000 2.422 163 S HA 0.076 4.553 4.470 0.012 0.000 0.283 163 S C 0.960 175.652 174.600 0.154 0.000 1.163 163 S CA -0.970 57.288 58.200 0.096 0.000 1.054 163 S CB 0.379 63.616 63.200 0.061 0.000 0.967 163 S HN 0.505 nan 8.310 nan 0.000 0.499 164 R N 2.974 123.536 120.500 0.104 0.000 2.383 164 R HA -0.162 4.185 4.340 0.012 0.000 0.213 164 R C -0.069 176.291 176.300 0.101 0.000 1.056 164 R CA 1.265 57.431 56.100 0.110 0.000 0.805 164 R CB -0.522 29.802 30.300 0.040 0.000 0.844 164 R HN 0.715 nan 8.270 nan 0.000 0.417 165 R N 0.240 120.773 120.500 0.055 0.000 1.382 165 R HA -0.039 4.308 4.340 0.012 0.000 0.416 165 R C -2.406 173.909 176.300 0.025 0.000 1.132 165 R CA -0.190 55.931 56.100 0.035 0.000 0.538 165 R CB -0.922 29.396 30.300 0.031 0.000 2.282 165 R HN 0.453 nan 8.270 nan 0.000 0.507 166 P HA 0.160 nan 4.420 nan 0.000 0.268 166 P C -1.927 175.379 177.300 0.010 0.000 1.208 166 P CA -0.720 62.387 63.100 0.012 0.000 0.777 166 P CB 0.017 31.722 31.700 0.008 0.000 0.875 167 P HA 0.215 nan 4.420 nan 0.000 0.278 167 P C -0.792 176.511 177.300 0.004 0.000 1.266 167 P CA -0.284 62.820 63.100 0.006 0.000 0.807 167 P CB 0.515 32.218 31.700 0.006 0.000 1.094 168 T N 1.542 116.098 114.554 0.004 0.000 2.743 168 T HA 0.291 4.648 4.350 0.012 0.000 0.292 168 T C 0.422 175.123 174.700 0.002 0.000 0.972 168 T CA -0.600 61.502 62.100 0.002 0.000 0.967 168 T CB 0.968 69.837 68.868 0.002 0.000 0.926 168 T HN 0.397 nan 8.240 nan 0.000 0.459 169 R N 0.000 120.501 120.500 0.001 0.000 2.786 169 R HA 0.000 4.347 4.340 0.012 0.000 0.208 169 R CA 0.000 56.101 56.100 0.001 0.000 0.921 169 R CB 0.000 30.300 30.300 0.000 0.000 0.687 169 R HN 0.000 nan 8.270 nan 0.000 0.535