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 2vay_1_B DATA FIRST_RESID 1522 DATA SEQUENCE KFYATFLIQE HFRKFMKRQE E 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 1522 K HA 0.000 nan 4.320 nan 0.000 0.191 1522 K C 0.000 176.559 176.600 -0.068 0.000 0.988 1522 K CA 0.000 56.205 56.287 -0.137 0.000 0.838 1522 K CB 0.000 32.416 32.500 -0.140 0.000 1.064 1523 F N 0.548 120.554 119.950 0.093 0.000 2.046 1523 F HA -0.241 4.296 4.527 0.016 0.000 0.297 1523 F C 2.453 178.352 175.800 0.165 0.000 1.123 1523 F CA 1.735 59.800 58.000 0.109 0.000 1.199 1523 F CB -0.420 38.637 39.000 0.095 0.000 0.972 1523 F HN 0.115 nan 8.300 nan 0.000 0.474 1524 Y N 0.454 120.920 120.300 0.276 0.000 2.293 1524 Y HA -0.114 4.439 4.550 0.006 0.000 0.291 1524 Y C 2.287 178.329 175.900 0.237 0.000 1.137 1524 Y CA 0.758 58.991 58.100 0.221 0.000 1.202 1524 Y CB -0.380 38.163 38.460 0.138 0.000 0.990 1524 Y HN 0.023 nan 8.280 nan 0.000 0.537 1525 A N -0.426 122.508 122.820 0.190 0.000 1.902 1525 A HA -0.211 4.116 4.320 0.010 0.000 0.217 1525 A C 2.261 179.857 177.584 0.020 0.000 1.181 1525 A CA 2.254 54.338 52.037 0.078 0.000 0.623 1525 A CB -1.437 17.605 19.000 0.071 0.000 0.818 1525 A HN 0.569 nan 8.150 nan 0.000 0.443 1526 T N -3.081 111.506 114.554 0.055 0.000 2.867 1526 T HA -0.149 4.207 4.350 0.010 0.000 0.268 1526 T C 1.695 176.417 174.700 0.037 0.000 1.057 1526 T CA 1.413 63.536 62.100 0.038 0.000 1.136 1526 T CB -0.529 68.377 68.868 0.065 0.000 0.874 1526 T HN 0.397 nan 8.240 nan 0.000 0.466 1527 F N 2.002 121.900 119.950 -0.087 0.000 2.146 1527 F HA 0.179 4.709 4.527 0.006 0.000 0.298 1527 F C 1.936 177.633 175.800 -0.173 0.000 1.096 1527 F CA 0.719 58.641 58.000 -0.129 0.000 1.275 1527 F CB -0.403 38.480 39.000 -0.195 0.000 1.008 1527 F HN 0.050 nan 8.300 nan 0.000 0.480 1528 L N 0.127 121.184 121.223 -0.276 0.000 2.042 1528 L HA -0.256 4.090 4.340 0.010 0.000 0.210 1528 L C 2.505 179.260 176.870 -0.193 0.000 1.076 1528 L CA 1.579 56.250 54.840 -0.281 0.000 0.749 1528 L CB -0.737 41.237 42.059 -0.143 0.000 0.893 1528 L HN 0.219 nan 8.230 nan 0.000 0.432 1529 I N -0.671 119.825 120.570 -0.123 0.000 2.179 1529 I HA -0.316 3.860 4.170 0.010 0.000 0.242 1529 I C 2.644 178.742 176.117 -0.030 0.000 1.088 1529 I CA 1.330 62.598 61.300 -0.053 0.000 1.357 1529 I CB -0.299 37.670 38.000 -0.052 0.000 1.051 1529 I HN 0.345 nan 8.210 nan 0.000 0.409 1530 Q N 0.208 119.936 119.800 -0.120 0.000 2.124 1530 Q HA -0.279 4.068 4.340 0.010 0.000 0.202 1530 Q C 2.086 178.015 176.000 -0.120 0.000 0.977 1530 Q CA 1.767 57.512 55.803 -0.098 0.000 0.850 1530 Q CB -0.133 28.525 28.738 -0.133 0.000 0.901 1530 Q HN 0.401 nan 8.270 nan 0.000 0.429 1531 E N 0.331 120.320 120.200 -0.351 0.000 2.106 1531 E HA -0.212 4.144 4.350 0.010 0.000 0.192 1531 E C 1.822 178.365 176.600 -0.094 0.000 0.984 1531 E CA 1.139 57.337 56.400 -0.336 0.000 0.806 1531 E CB -0.188 29.150 29.700 -0.603 0.000 0.750 1531 E HN 0.415 nan 8.360 nan 0.000 0.458 1532 H N -0.870 118.142 119.070 -0.097 0.000 2.389 1532 H HA -0.126 4.436 4.556 0.010 0.000 0.299 1532 H C 1.752 177.119 175.328 0.065 0.000 1.081 1532 H CA 1.508 57.547 56.048 -0.014 0.000 1.345 1532 H CB -0.283 29.472 29.762 -0.011 0.000 1.393 1532 H HN 0.357 nan 8.280 nan 0.000 0.520 1533 F N 1.874 121.800 119.950 -0.040 0.000 2.146 1533 F HA -0.084 4.447 4.527 0.007 0.000 0.298 1533 F C 2.758 178.551 175.800 -0.012 0.000 1.096 1533 F CA 1.067 59.047 58.000 -0.033 0.000 1.275 1533 F CB -0.282 38.712 39.000 -0.010 0.000 1.008 1533 F HN -0.030 nan 8.300 nan 0.000 0.480 1534 R N 0.515 120.996 120.500 -0.031 0.000 2.083 1534 R HA -0.181 4.165 4.340 0.010 0.000 0.237 1534 R C 2.266 178.450 176.300 -0.193 0.000 1.137 1534 R CA 1.954 57.984 56.100 -0.117 0.000 0.951 1534 R CB -0.355 29.916 30.300 -0.048 0.000 0.851 1534 R HN 0.301 nan 8.270 nan 0.000 0.434 1535 K N -0.417 119.880 120.400 -0.172 0.000 2.103 1535 K HA -0.185 4.141 4.320 0.010 0.000 0.207 1535 K C 1.911 178.381 176.600 -0.217 0.000 1.048 1535 K CA 1.421 57.605 56.287 -0.173 0.000 0.930 1535 K CB -0.273 32.136 32.500 -0.151 0.000 0.716 1535 K HN 0.103 nan 8.250 nan 0.000 0.444 1536 F N 1.691 121.371 119.950 -0.450 0.000 2.075 1536 F HA -0.164 4.368 4.527 0.008 0.000 0.297 1536 F C 1.898 177.464 175.800 -0.390 0.000 1.113 1536 F CA 1.326 59.070 58.000 -0.427 0.000 1.218 1536 F CB -0.095 38.616 39.000 -0.482 0.000 0.984 1536 F HN -0.101 nan 8.300 nan 0.000 0.472 1537 M N 0.542 119.849 119.600 -0.488 0.000 2.706 1537 M HA -0.130 4.356 4.480 0.010 0.000 0.251 1537 M C 1.309 177.401 176.300 -0.346 0.000 1.070 1537 M CA 1.281 56.297 55.300 -0.474 0.000 1.073 1537 M CB -1.208 31.119 32.600 -0.454 0.000 1.449 1537 M HN 0.309 nan 8.290 nan 0.000 0.531 1538 K N -0.598 119.609 120.400 -0.322 0.000 2.367 1538 K HA 0.157 4.484 4.320 0.010 0.000 0.198 1538 K C 1.633 178.087 176.600 -0.243 0.000 1.132 1538 K CA 0.017 56.170 56.287 -0.225 0.000 0.941 1538 K CB 0.376 32.779 32.500 -0.161 0.000 1.052 1538 K HN 0.217 nan 8.250 nan 0.000 0.507 1539 R N 1.006 121.327 120.500 -0.299 0.000 2.346 1539 R HA 0.028 4.374 4.340 0.010 0.000 0.199 1539 R C 1.449 177.532 176.300 -0.361 0.000 1.015 1539 R CA 0.584 56.520 56.100 -0.274 0.000 1.058 1539 R CB 0.151 30.309 30.300 -0.238 0.000 0.921 1539 R HN 0.193 nan 8.270 nan 0.000 0.475 1540 Q N -0.329 119.208 119.800 -0.439 0.000 2.548 1540 Q HA -0.033 4.313 4.340 0.010 0.000 0.230 1540 Q C 1.667 177.519 176.000 -0.248 0.000 0.899 1540 Q CA 0.553 56.103 55.803 -0.422 0.000 0.936 1540 Q CB 0.017 28.399 28.738 -0.592 0.000 1.114 1540 Q HN 0.087 nan 8.270 nan 0.000 0.606 1541 E N 2.054 122.122 120.200 -0.220 0.000 2.048 1541 E HA -0.219 4.137 4.350 0.010 0.000 0.202 1541 E C 0.222 176.753 176.600 -0.114 0.000 1.021 1541 E CA 1.876 58.190 56.400 -0.143 0.000 0.825 1541 E CB -0.041 29.584 29.700 -0.125 0.000 0.756 1541 E HN 0.225 nan 8.360 nan 0.000 0.454 1542 E N 0.000 120.131 120.200 -0.115 0.000 2.725 1542 E HA 0.000 4.356 4.350 0.010 0.000 0.291 1542 E CA 0.000 56.347 56.400 -0.089 0.000 0.976 1542 E CB 0.000 29.648 29.700 -0.087 0.000 0.812 1542 E HN 0.000 nan 8.360 nan 0.000 0.440