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 1in2_1_A DATA FIRST_RESID 2 DATA SEQUENCE RAGPLQWLAE KYQG 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 2 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 2 R C 0.000 176.316 176.300 0.027 0.000 0.893 2 R CA 0.000 56.094 56.100 -0.009 0.000 0.921 2 R CB 0.000 30.271 30.300 -0.049 0.000 0.687 3 A N 5.447 128.284 122.820 0.027 0.000 3.077 3 A HA 0.192 4.530 4.320 0.029 0.000 0.255 3 A C -0.853 176.758 177.584 0.046 0.000 1.728 3 A CA 0.001 52.057 52.037 0.031 0.000 1.383 3 A CB -1.533 17.479 19.000 0.019 0.000 1.097 3 A HN 0.549 8.711 8.150 0.019 0.000 0.634 4 G N 0.557 109.398 108.800 0.070 0.000 2.409 4 G HA2 -0.103 3.895 3.960 0.064 0.000 0.231 4 G HA3 -0.103 3.895 3.960 0.064 0.000 0.231 4 G C -3.133 171.853 174.900 0.143 0.000 3.185 4 G CA -0.380 44.768 45.100 0.080 0.000 0.941 4 G HN -0.495 7.769 8.290 0.078 0.073 0.556 5 P HA 0.211 5.029 4.420 0.663 0.000 0.244 5 P C -1.665 175.707 177.300 0.119 0.000 1.769 5 P CA -0.120 63.212 63.100 0.387 0.000 1.102 5 P CB -0.842 31.085 31.700 0.378 0.000 1.937 6 L N 1.690 122.887 121.223 -0.043 0.000 1.978 6 L HA 0.194 4.311 4.340 -0.372 0.000 0.210 6 L C 0.088 176.787 176.870 -0.285 0.000 1.184 6 L CA 2.095 56.798 54.840 -0.229 0.000 1.208 6 L CB 0.325 42.334 42.059 -0.083 0.000 2.497 6 L HN 0.264 8.528 8.230 0.124 0.041 0.519 7 Q N 0.675 120.424 119.800 -0.085 0.000 2.061 7 Q HA -0.273 4.020 4.340 -0.078 0.000 0.204 7 Q C 1.737 177.697 176.000 -0.066 0.000 0.984 7 Q CA 3.472 59.247 55.803 -0.047 0.000 0.846 7 Q CB -0.366 28.397 28.738 0.041 0.000 0.902 7 Q HN -0.364 7.913 8.270 0.013 0.000 0.421 8 W N -2.902 118.335 121.300 -0.106 0.000 2.363 8 W HA -0.151 4.609 4.660 -0.101 -0.161 0.296 8 W C 1.534 177.923 176.519 -0.216 0.000 1.212 8 W CA 1.729 59.001 57.345 -0.122 0.000 1.260 8 W CB -1.786 27.621 29.460 -0.088 0.000 1.131 8 W HN 0.238 8.606 8.180 0.313 0.000 0.530 9 L N 0.838 121.360 121.223 -1.170 0.000 2.046 9 L HA -0.411 3.137 4.340 -1.321 0.000 0.208 9 L C 2.003 178.079 176.870 -1.324 0.000 1.077 9 L CA 2.735 56.724 54.840 -1.419 0.000 0.747 9 L CB -0.536 40.634 42.059 -1.483 0.000 0.896 9 L HN -0.683 6.584 8.230 -1.461 0.086 0.432 10 A N -0.984 121.388 122.820 -0.746 0.000 1.877 10 A HA -0.417 3.719 4.320 -0.307 0.000 0.216 10 A C 2.105 179.556 177.584 -0.222 0.000 1.186 10 A CA 3.359 55.170 52.037 -0.376 0.000 0.620 10 A CB -1.136 17.767 19.000 -0.162 0.000 0.822 10 A HN 0.311 8.107 8.150 -0.589 0.000 0.443 11 E N -2.066 118.029 120.200 -0.175 0.000 2.058 11 E HA -0.451 3.880 4.350 -0.032 0.000 0.194 11 E C 2.042 178.605 176.600 -0.061 0.000 0.997 11 E CA 2.783 59.142 56.400 -0.068 0.000 0.801 11 E CB -0.168 29.525 29.700 -0.012 0.000 0.746 11 E HN -0.326 7.920 8.360 -0.191 0.000 0.450 12 K N -1.779 118.541 120.400 -0.133 0.000 2.032 12 K HA -0.330 4.002 4.320 0.021 0.000 0.209 12 K C 2.689 179.313 176.600 0.040 0.000 1.048 12 K CA 2.857 59.109 56.287 -0.058 0.000 0.927 12 K CB 0.099 32.537 32.500 -0.103 0.000 0.712 12 K HN -0.301 7.816 8.250 -0.223 0.000 0.441 13 Y N -3.790 116.482 120.300 -0.047 0.000 2.145 13 Y HA -0.291 4.235 4.550 -0.038 0.000 0.286 13 Y C 2.791 178.676 175.900 -0.024 0.000 1.145 13 Y CA 0.818 58.892 58.100 -0.044 0.000 1.148 13 Y CB -0.243 38.177 38.460 -0.067 0.000 0.981 13 Y HN -0.126 7.926 8.280 -0.380 0.000 0.507 14 Q N -0.619 119.261 119.800 0.133 0.000 3.223 14 Q HA -0.101 4.281 4.340 0.070 0.000 0.299 14 Q C -0.195 175.835 176.000 0.051 0.000 1.385 14 Q CA 0.126 55.972 55.803 0.072 0.000 0.942 14 Q CB -1.701 27.066 28.738 0.047 0.000 1.748 14 Q HN -0.429 7.902 8.270 0.100 0.000 0.523 15 G N 0.000 108.835 108.800 0.059 0.000 5.446 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.987 3.960 0.045 0.000 0.244 15 G CA 0.000 45.128 45.100 0.047 0.000 0.502 15 G HN 0.000 8.263 8.290 0.076 0.072 0.925