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 2h4q_1_B DATA FIRST_RESID 377 DATA SEQUENCE HVLKFKVDHP FHFFIRHNKS KTILFFGRFC CPV 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 377 H HA 0.000 nan 4.556 nan 0.000 0.296 377 H C 0.000 175.333 175.328 0.009 0.000 0.993 377 H CA 0.000 56.051 56.048 0.006 0.000 1.023 377 H CB 0.000 29.765 29.762 0.005 0.000 1.292 378 V N 1.919 121.838 119.914 0.009 0.000 2.694 378 V HA 0.194 4.317 4.120 0.004 0.000 0.306 378 V C 1.102 177.209 176.094 0.022 0.000 1.054 378 V CA 0.252 62.559 62.300 0.013 0.000 1.161 378 V CB 0.768 32.597 31.823 0.009 0.000 0.916 378 V HN 0.830 nan 8.190 nan 0.000 0.490 379 L N 5.639 126.881 121.223 0.033 0.000 2.367 379 L HA 0.269 4.611 4.340 0.004 0.000 0.275 379 L C 0.329 177.241 176.870 0.070 0.000 1.129 379 L CA 0.413 55.285 54.840 0.052 0.000 0.839 379 L CB 1.124 43.227 42.059 0.073 0.000 1.133 379 L HN 0.584 nan 8.230 nan 0.000 0.453 380 K N 5.747 126.182 120.400 0.058 0.000 2.276 380 K HA 0.281 4.603 4.320 0.004 0.000 0.285 380 K C -0.959 175.694 176.600 0.090 0.000 1.062 380 K CA -0.028 56.294 56.287 0.058 0.000 0.918 380 K CB -0.199 32.312 32.500 0.019 0.000 1.055 380 K HN 0.548 nan 8.250 nan 0.000 0.477 381 F N 4.130 124.064 119.950 -0.027 0.000 2.564 381 F HA 0.354 4.884 4.527 0.004 0.000 0.361 381 F C 0.042 175.809 175.800 -0.056 0.000 1.161 381 F CA -0.630 57.346 58.000 -0.041 0.000 1.198 381 F CB 0.867 39.831 39.000 -0.061 0.000 1.424 381 F HN 0.520 nan 8.300 nan 0.000 0.517 382 K N 4.683 125.069 120.400 -0.022 0.000 2.292 382 K HA 0.411 4.733 4.320 0.004 0.000 0.270 382 K C -0.911 175.667 176.600 -0.036 0.000 1.062 382 K CA -0.435 55.856 56.287 0.008 0.000 0.916 382 K CB 1.022 33.533 32.500 0.019 0.000 1.166 382 K HN 0.344 nan 8.250 nan 0.000 0.458 383 V N 5.810 125.690 119.914 -0.058 0.000 2.153 383 V HA 0.019 4.142 4.120 0.004 0.000 0.250 383 V C 0.182 176.247 176.094 -0.048 0.000 1.334 383 V CA -0.108 62.086 62.300 -0.177 0.000 1.249 383 V CB -0.260 31.334 31.823 -0.381 0.000 1.371 383 V HN 0.809 nan 8.190 nan 0.000 0.498 384 D N 1.533 121.984 120.400 0.086 0.000 2.571 384 D HA 0.109 4.752 4.640 0.004 0.000 0.239 384 D C 0.304 176.800 176.300 0.326 0.000 1.267 384 D CA -0.164 53.950 54.000 0.189 0.000 0.823 384 D CB 0.298 41.188 40.800 0.150 0.000 1.056 384 D HN 0.613 nan 8.370 nan 0.000 0.494 385 H N -2.534 116.638 119.070 0.170 0.000 2.990 385 H HA 0.527 5.085 4.556 0.004 0.000 0.336 385 H C -3.170 172.340 175.328 0.304 0.000 1.306 385 H CA -1.807 54.349 56.048 0.180 0.000 1.118 385 H CB -0.321 29.497 29.762 0.094 0.000 1.856 385 H HN -0.308 nan 8.280 nan 0.000 0.538 386 P HA 0.070 nan 4.420 nan 0.000 0.264 386 P C -0.767 176.664 177.300 0.219 0.000 1.179 386 P CA 0.606 63.812 63.100 0.178 0.000 0.763 386 P CB -0.017 31.744 31.700 0.102 0.000 0.806 387 F N -1.170 118.878 119.950 0.162 0.000 2.643 387 F HA 0.538 5.068 4.527 0.004 0.000 0.314 387 F C -0.534 175.490 175.800 0.373 0.000 1.096 387 F CA -1.131 56.964 58.000 0.157 0.000 0.953 387 F CB 1.177 40.226 39.000 0.082 0.000 1.345 387 F HN 0.268 nan 8.300 nan 0.000 0.468 388 H N 0.949 120.197 119.070 0.297 0.000 2.472 388 H HA 0.630 5.189 4.556 0.004 0.000 0.335 388 H C -1.268 174.258 175.328 0.330 0.000 1.136 388 H CA -0.674 55.464 56.048 0.149 0.000 1.264 388 H CB 1.957 31.797 29.762 0.129 0.000 1.486 388 H HN 0.675 nan 8.280 nan 0.000 0.517 389 F N 1.207 121.148 119.950 -0.016 0.000 2.631 389 F HA 0.581 5.111 4.527 0.004 0.000 0.308 389 F C -1.873 173.852 175.800 -0.124 0.000 1.097 389 F CA -1.336 56.658 58.000 -0.010 0.000 0.952 389 F CB 1.299 40.396 39.000 0.162 0.000 1.307 389 F HN 0.393 nan 8.300 nan 0.000 0.450 390 F N 0.688 120.598 119.950 -0.067 0.000 2.631 390 F HA 0.804 5.332 4.527 0.003 0.000 0.308 390 F C -1.933 173.962 175.800 0.157 0.000 1.097 390 F CA -1.693 56.280 58.000 -0.046 0.000 0.952 390 F CB 1.431 40.473 39.000 0.070 0.000 1.307 390 F HN 0.500 nan 8.300 nan 0.000 0.450 391 I N 2.997 123.806 120.570 0.399 0.000 2.336 391 I HA 0.501 4.673 4.170 0.004 0.000 0.292 391 I C -0.353 176.000 176.117 0.393 0.000 0.991 391 I CA -0.612 60.891 61.300 0.338 0.000 1.227 391 I CB 1.744 39.988 38.000 0.406 0.000 1.366 391 I HN 0.697 nan 8.210 nan 0.000 0.466 392 R N 4.874 125.559 120.500 0.309 0.000 2.599 392 R HA 0.301 4.644 4.340 0.004 0.000 0.295 392 R C -0.569 175.865 176.300 0.224 0.000 0.963 392 R CA -0.726 55.557 56.100 0.305 0.000 0.883 392 R CB 1.331 31.845 30.300 0.357 0.000 1.171 392 R HN 0.619 nan 8.270 nan 0.000 0.450 393 H N 4.803 123.946 119.070 0.121 0.000 2.944 393 H HA 0.059 4.618 4.556 0.004 0.000 0.278 393 H C -0.131 175.242 175.328 0.075 0.000 1.083 393 H CA 0.088 56.186 56.048 0.083 0.000 1.479 393 H CB 0.896 30.693 29.762 0.058 0.000 1.486 393 H HN 0.618 nan 8.280 nan 0.000 0.493 394 N N 4.624 123.177 118.700 -0.244 0.000 2.171 394 N HA -0.147 4.596 4.740 0.004 0.000 0.184 394 N C 1.841 177.277 175.510 -0.124 0.000 1.021 394 N CA 0.651 53.629 53.050 -0.120 0.000 0.854 394 N CB 0.007 38.437 38.487 -0.095 0.000 0.994 394 N HN 0.634 nan 8.380 nan 0.000 0.426 395 K N 0.962 121.200 120.400 -0.270 0.000 2.032 395 K HA -0.090 4.233 4.320 0.004 0.000 0.209 395 K C 1.933 178.562 176.600 0.049 0.000 1.048 395 K CA 1.729 57.963 56.287 -0.088 0.000 0.927 395 K CB -0.015 32.447 32.500 -0.064 0.000 0.712 395 K HN 0.245 nan 8.250 nan 0.000 0.441 396 S N -0.187 115.628 115.700 0.191 0.000 2.501 396 S HA 0.049 4.522 4.470 0.004 0.000 0.220 396 S C 0.312 174.994 174.600 0.136 0.000 0.997 396 S CA 0.438 58.759 58.200 0.202 0.000 0.919 396 S CB -0.039 63.323 63.200 0.269 0.000 0.778 396 S HN 0.353 nan 8.310 nan 0.000 0.523 397 K N 0.777 121.256 120.400 0.133 0.000 3.160 397 K HA -0.114 4.208 4.320 0.004 0.000 0.280 397 K C -0.838 175.827 176.600 0.108 0.000 1.154 397 K CA 0.954 57.307 56.287 0.109 0.000 0.822 397 K CB -2.707 29.838 32.500 0.074 0.000 1.239 397 K HN 0.496 nan 8.250 nan 0.000 0.489 398 T N 1.507 116.145 114.554 0.139 0.000 2.794 398 T HA 0.350 4.703 4.350 0.004 0.000 0.296 398 T C 0.754 175.514 174.700 0.100 0.000 0.949 398 T CA -0.417 61.731 62.100 0.080 0.000 1.101 398 T CB 0.778 69.672 68.868 0.043 0.000 0.905 398 T HN 0.124 nan 8.240 nan 0.000 0.516 399 I N 4.357 124.954 120.570 0.045 0.000 2.436 399 I HA 0.071 4.244 4.170 0.004 0.000 0.289 399 I C 1.208 177.331 176.117 0.010 0.000 1.083 399 I CA -0.047 61.298 61.300 0.076 0.000 1.372 399 I CB 0.579 38.565 38.000 -0.024 0.000 1.408 399 I HN 0.625 nan 8.210 nan 0.000 0.516 400 L N 6.344 127.582 121.223 0.024 0.000 2.253 400 L HA 0.219 4.562 4.340 0.004 0.000 0.205 400 L C -0.151 176.352 176.870 -0.611 0.000 1.078 400 L CA 0.732 55.410 54.840 -0.270 0.000 0.805 400 L CB 0.018 41.961 42.059 -0.194 0.000 0.963 400 L HN 0.386 nan 8.230 nan 0.000 0.459 401 F N -1.531 118.501 119.950 0.137 0.000 2.591 401 F HA 0.456 4.986 4.527 0.004 0.000 0.309 401 F C -0.671 175.211 175.800 0.137 0.000 1.098 401 F CA -0.774 57.295 58.000 0.114 0.000 0.937 401 F CB 2.111 41.175 39.000 0.106 0.000 1.250 401 F HN -0.328 nan 8.300 nan 0.000 0.447 402 F N 0.928 120.909 119.950 0.053 0.000 2.578 402 F HA 0.871 5.400 4.527 0.003 0.000 0.311 402 F C -0.382 175.213 175.800 -0.343 0.000 1.094 402 F CA -0.445 57.480 58.000 -0.125 0.000 0.923 402 F CB 2.158 41.091 39.000 -0.111 0.000 1.230 402 F HN 0.599 nan 8.300 nan 0.000 0.450 403 G N 3.752 111.839 108.800 -1.188 0.000 2.660 403 G HA2 0.509 4.472 3.960 0.004 0.000 0.290 403 G HA3 0.509 4.472 3.960 0.004 0.000 0.290 403 G C -2.327 172.128 174.900 -0.742 0.000 1.432 403 G CA -1.132 43.461 45.100 -0.845 0.000 0.807 403 G HN 0.790 nan 8.290 nan 0.000 0.485 404 R N -0.127 120.236 120.500 -0.228 0.000 2.480 404 R HA 0.610 4.953 4.340 0.004 0.000 0.306 404 R C -1.817 174.505 176.300 0.035 0.000 0.958 404 R CA -0.811 55.244 56.100 -0.075 0.000 0.861 404 R CB 1.353 31.612 30.300 -0.069 0.000 1.171 404 R HN 0.374 nan 8.270 nan 0.000 0.445 405 F N 6.118 125.876 119.950 -0.320 0.000 2.361 405 F HA 0.289 4.818 4.527 0.004 0.000 0.364 405 F C 0.364 175.949 175.800 -0.358 0.000 1.117 405 F CA -0.600 57.142 58.000 -0.431 0.000 1.071 405 F CB 0.900 39.394 39.000 -0.844 0.000 1.188 405 F HN 0.755 nan 8.300 nan 0.000 0.464 406 C N 1.379 120.340 119.300 -0.565 0.000 3.724 406 C HA 0.502 4.965 4.460 0.004 0.000 0.327 406 C C -0.297 174.438 174.990 -0.425 0.000 1.490 406 C CA -0.688 58.124 59.018 -0.344 0.000 1.825 406 C CB -1.253 26.399 27.740 -0.146 0.000 2.613 406 C HN 0.701 nan 8.230 nan 0.000 0.692 407 C N 2.567 121.425 119.300 -0.736 0.000 3.078 407 C HA 0.487 4.950 4.460 0.004 0.000 0.320 407 C C -2.604 172.086 174.990 -0.500 0.000 1.039 407 C CA -0.771 57.977 59.018 -0.450 0.000 1.386 407 C CB -0.319 27.263 27.740 -0.263 0.000 1.836 407 C HN 0.439 nan 8.230 nan 0.000 0.514 408 P HA 0.223 nan 4.420 nan 0.000 0.263 408 P C 0.557 177.864 177.300 0.012 0.000 1.175 408 P CA 0.930 64.047 63.100 0.028 0.000 0.761 408 P CB 0.339 32.123 31.700 0.139 0.000 0.794 409 V N 0.000 119.962 119.914 0.081 0.000 2.409 409 V HA 0.000 4.123 4.120 0.004 0.000 0.244 409 V CA 0.000 62.329 62.300 0.049 0.000 1.235 409 V CB 0.000 31.849 31.823 0.044 0.000 1.184 409 V HN 0.000 nan 8.190 nan 0.000 0.556