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 1j34_1_C DATA FIRST_RESID 401 DATA SEQUENCE YNSGKLXXFV RGNLXRXcKX XKcSFXXARX VFXNTXKTTX FWKQYV 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 401 Y HA 0.000 nan 4.550 nan 0.000 0.201 401 Y C 0.000 175.926 175.900 0.044 0.000 1.272 401 Y CA 0.000 58.141 58.100 0.068 0.000 1.940 401 Y CB 0.000 38.500 38.460 0.067 0.000 1.050 402 N N 3.495 121.765 118.700 -0.716 0.000 2.469 402 N HA 0.255 4.998 4.740 0.004 0.000 0.253 402 N C 0.072 175.122 175.510 -0.766 0.000 0.970 402 N CA -0.033 52.699 53.050 -0.530 0.000 0.940 402 N CB 1.927 40.236 38.487 -0.298 0.000 1.128 402 N HN 0.656 nan 8.380 nan 0.000 0.503 403 S N 0.995 116.472 115.700 -0.373 0.000 2.474 403 S HA -0.002 4.470 4.470 0.004 0.000 0.235 403 S C 1.423 175.952 174.600 -0.118 0.000 0.997 403 S CA 0.870 58.980 58.200 -0.151 0.000 0.949 403 S CB -0.070 63.137 63.200 0.011 0.000 0.766 403 S HN 0.894 nan 8.310 nan 0.000 0.517 404 G N 0.762 109.481 108.800 -0.135 0.000 2.131 404 G HA2 -0.203 3.759 3.960 0.004 0.000 0.223 404 G HA3 -0.203 3.759 3.960 0.004 0.000 0.223 404 G C 0.479 175.350 174.900 -0.048 0.000 0.990 404 G CA 0.454 45.507 45.100 -0.079 0.000 0.671 404 G HN 0.329 nan 8.290 nan 0.000 0.521 405 K N -0.707 119.659 120.400 -0.057 0.000 4.493 405 K HA 0.720 5.042 4.320 0.004 0.000 0.206 405 K C 1.309 177.844 176.600 -0.108 0.000 1.105 405 K CA -0.152 56.092 56.287 -0.073 0.000 1.928 405 K CB -0.415 32.038 32.500 -0.078 0.000 2.779 405 K HN 0.314 nan 8.250 nan 0.000 0.614 410 V N 0.194 120.203 119.914 0.159 0.000 2.863 410 V HA 0.552 4.674 4.120 0.004 0.000 0.307 410 V C 0.776 176.879 176.094 0.016 0.000 1.061 410 V CA -1.033 61.307 62.300 0.066 0.000 1.024 410 V CB 1.395 33.243 31.823 0.042 0.000 1.049 410 V HN 0.299 nan 8.190 nan 0.000 0.471 411 R N 1.826 122.322 120.500 -0.008 0.000 2.697 411 R HA 0.260 4.603 4.340 0.004 0.000 0.265 411 R C 0.602 176.868 176.300 -0.056 0.000 1.009 411 R CA 0.647 56.725 56.100 -0.037 0.000 1.099 411 R CB 0.063 30.340 30.300 -0.038 0.000 0.965 411 R HN 1.227 nan 8.270 nan 0.000 0.428 412 G N 2.044 110.790 108.800 -0.091 0.000 2.527 412 G HA2 0.041 4.003 3.960 0.004 0.000 0.248 412 G HA3 0.041 4.003 3.960 0.004 0.000 0.248 412 G C -0.682 174.132 174.900 -0.144 0.000 1.231 412 G CA -0.412 44.611 45.100 -0.128 0.000 0.838 412 G HN 0.726 nan 8.290 nan 0.000 0.570 413 N N 1.106 119.715 118.700 -0.152 0.000 2.519 413 N HA 0.138 4.881 4.740 0.004 0.000 0.291 413 N C -0.481 174.926 175.510 -0.173 0.000 1.107 413 N CA -0.644 52.320 53.050 -0.142 0.000 0.904 413 N CB 2.143 40.583 38.487 -0.079 0.000 1.500 413 N HN 0.297 nan 8.380 nan 0.000 0.510 423 c N 1.069 119.952 118.600 0.472 0.000 2.707 423 c HA 0.852 5.425 4.570 0.004 0.000 0.313 423 c C 0.447 174.823 174.090 0.478 0.000 1.209 423 c CA -0.465 56.081 56.329 0.363 0.000 1.635 423 c CB 0.985 43.607 42.510 0.187 0.000 2.206 423 c HN 0.846 nan 8.230 nan 0.000 0.485 424 S N 1.735 117.628 115.700 0.320 0.000 2.632 424 S HA 0.570 5.042 4.470 0.004 0.000 0.267 424 S C -0.223 174.463 174.600 0.144 0.000 1.276 424 S CA -0.350 58.033 58.200 0.305 0.000 0.998 424 S CB 0.450 63.753 63.200 0.170 0.000 0.953 424 S HN 1.214 nan 8.310 nan 0.000 0.547 438 T N 1.947 116.373 114.554 -0.214 0.000 2.857 438 T HA -0.002 4.350 4.350 0.004 0.000 0.266 438 T C 1.106 175.857 174.700 0.085 0.000 1.048 438 T CA 1.303 63.330 62.100 -0.122 0.000 1.139 438 T CB -0.037 68.578 68.868 -0.421 0.000 0.874 438 T HN 0.151 nan 8.240 nan 0.000 0.455 442 W N 3.451 124.772 121.300 0.035 0.000 2.342 442 W HA -0.188 4.473 4.660 0.002 0.000 0.297 442 W C 1.647 178.172 176.519 0.009 0.000 1.213 442 W CA 2.275 59.654 57.345 0.055 0.000 1.251 442 W CB -0.013 29.667 29.460 0.366 0.000 1.136 442 W HN 0.095 nan 8.180 nan 0.000 0.526 443 K N -0.523 119.959 120.400 0.137 0.000 2.097 443 K HA -0.219 4.103 4.320 0.004 0.000 0.206 443 K C 1.897 178.440 176.600 -0.094 0.000 1.049 443 K CA 1.251 57.543 56.287 0.009 0.000 0.933 443 K CB -0.294 32.240 32.500 0.057 0.000 0.717 443 K HN 0.125 nan 8.250 nan 0.000 0.442 444 Q N -0.933 118.803 119.800 -0.106 0.000 2.408 444 Q HA -0.039 4.303 4.340 0.004 0.000 0.205 444 Q C 1.502 177.394 176.000 -0.180 0.000 0.919 444 Q CA 0.651 56.383 55.803 -0.120 0.000 0.932 444 Q CB 0.175 28.876 28.738 -0.062 0.000 1.058 444 Q HN 0.374 nan 8.270 nan 0.000 0.517 445 Y N 0.976 120.966 120.300 -0.516 0.000 2.231 445 Y HA -0.028 4.525 4.550 0.005 0.000 0.294 445 Y C 1.153 176.778 175.900 -0.458 0.000 1.120 445 Y CA 0.078 57.825 58.100 -0.589 0.000 1.141 445 Y CB -0.039 37.848 38.460 -0.955 0.000 1.022 445 Y HN -0.266 nan 8.280 nan 0.000 0.523 446 V N 0.000 119.571 119.914 -0.571 0.000 2.409 446 V HA 0.000 4.122 4.120 0.004 0.000 0.244 446 V CA 0.000 61.955 62.300 -0.575 0.000 1.235 446 V CB 0.000 31.480 31.823 -0.573 0.000 1.184 446 V HN 0.000 nan 8.190 nan 0.000 0.556