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 2h4p_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 0.008 0.000 0.993 377 H CA 0.000 56.052 56.048 0.006 0.000 1.023 377 H CB 0.000 29.767 29.762 0.008 0.000 1.292 378 V N 1.596 121.516 119.914 0.010 0.000 2.384 378 V HA 0.497 4.487 4.120 -0.217 0.000 0.287 378 V C 0.198 176.306 176.094 0.023 0.000 1.020 378 V CA -0.590 61.718 62.300 0.014 0.000 0.850 378 V CB 0.954 32.783 31.823 0.010 0.000 0.987 378 V HN 0.846 nan 8.190 nan 0.000 0.436 379 L N 5.050 126.294 121.223 0.035 0.000 2.360 379 L HA 0.323 4.533 4.340 -0.217 0.000 0.276 379 L C 0.468 177.381 176.870 0.072 0.000 1.121 379 L CA 0.464 55.336 54.840 0.054 0.000 0.845 379 L CB 1.156 43.261 42.059 0.076 0.000 1.143 379 L HN 0.557 nan 8.230 nan 0.000 0.452 380 K N 5.788 126.222 120.400 0.056 0.000 2.316 380 K HA 0.222 4.412 4.320 -0.217 0.000 0.289 380 K C -0.809 175.841 176.600 0.082 0.000 1.070 380 K CA 0.030 56.351 56.287 0.056 0.000 0.928 380 K CB -0.436 32.075 32.500 0.018 0.000 1.039 380 K HN 0.536 nan 8.250 nan 0.000 0.480 381 F N 4.242 124.177 119.950 -0.025 0.000 2.449 381 F HA 0.349 4.744 4.527 -0.219 0.000 0.344 381 F C 0.188 175.954 175.800 -0.057 0.000 1.180 381 F CA -0.647 57.330 58.000 -0.039 0.000 1.209 381 F CB 0.741 39.706 39.000 -0.059 0.000 1.440 381 F HN 0.500 nan 8.300 nan 0.000 0.526 382 K N 4.140 124.538 120.400 -0.003 0.000 2.268 382 K HA 0.376 4.565 4.320 -0.217 0.000 0.276 382 K C -0.754 175.822 176.600 -0.039 0.000 1.080 382 K CA -0.401 55.894 56.287 0.014 0.000 0.910 382 K CB 0.945 33.459 32.500 0.024 0.000 1.163 382 K HN 0.317 nan 8.250 nan 0.000 0.465 383 V N 5.873 125.744 119.914 -0.071 0.000 2.071 383 V HA 0.004 3.994 4.120 -0.217 0.000 0.254 383 V C 0.263 176.303 176.094 -0.089 0.000 1.456 383 V CA -0.045 62.127 62.300 -0.213 0.000 1.383 383 V CB -0.343 31.229 31.823 -0.418 0.000 1.433 383 V HN 0.803 nan 8.190 nan 0.000 0.499 384 D N 1.339 121.763 120.400 0.041 0.000 2.538 384 D HA 0.092 4.601 4.640 -0.217 0.000 0.231 384 D C 0.371 176.838 176.300 0.279 0.000 1.229 384 D CA -0.149 53.944 54.000 0.153 0.000 0.828 384 D CB 0.268 41.150 40.800 0.136 0.000 1.035 384 D HN 0.623 nan 8.370 nan 0.000 0.495 385 H N -2.402 116.762 119.070 0.157 0.000 3.017 385 H HA 0.521 4.948 4.556 -0.214 0.000 0.346 385 H C -3.159 172.347 175.328 0.298 0.000 1.286 385 H CA -1.836 54.316 56.048 0.172 0.000 1.120 385 H CB -0.189 29.626 29.762 0.088 0.000 1.860 385 H HN -0.317 nan 8.280 nan 0.000 0.542 386 P HA 0.053 nan 4.420 nan 0.000 0.264 386 P C -0.789 176.648 177.300 0.227 0.000 1.179 386 P CA 0.637 63.854 63.100 0.195 0.000 0.763 386 P CB -0.019 31.748 31.700 0.112 0.000 0.806 387 F N -1.257 118.778 119.950 0.141 0.000 2.645 387 F HA 0.533 4.928 4.527 -0.219 0.000 0.310 387 F C -0.583 175.412 175.800 0.324 0.000 1.102 387 F CA -1.141 56.933 58.000 0.123 0.000 0.952 387 F CB 1.141 40.183 39.000 0.071 0.000 1.326 387 F HN 0.275 nan 8.300 nan 0.000 0.456 388 H N 0.942 120.179 119.070 0.278 0.000 2.481 388 H HA 0.643 5.076 4.556 -0.204 0.000 0.339 388 H C -1.224 174.296 175.328 0.321 0.000 1.131 388 H CA -0.680 55.439 56.048 0.118 0.000 1.301 388 H CB 1.874 31.682 29.762 0.076 0.000 1.476 388 H HN 0.660 nan 8.280 nan 0.000 0.529 389 F N 1.099 121.060 119.950 0.019 0.000 2.601 389 F HA 0.582 4.999 4.527 -0.184 0.000 0.309 389 F C -1.854 173.896 175.800 -0.083 0.000 1.089 389 F CA -1.378 56.642 58.000 0.033 0.000 0.940 389 F CB 1.259 40.372 39.000 0.189 0.000 1.273 389 F HN 0.414 nan 8.300 nan 0.000 0.450 390 F N 0.701 120.630 119.950 -0.035 0.000 2.654 390 F HA 0.801 5.187 4.527 -0.235 0.000 0.308 390 F C -1.990 173.913 175.800 0.172 0.000 1.108 390 F CA -1.663 56.326 58.000 -0.020 0.000 0.957 390 F CB 1.407 40.445 39.000 0.063 0.000 1.309 390 F HN 0.498 nan 8.300 nan 0.000 0.446 391 I N 3.158 123.965 120.570 0.394 0.000 2.336 391 I HA 0.495 4.535 4.170 -0.217 0.000 0.292 391 I C -0.291 176.060 176.117 0.391 0.000 0.991 391 I CA -0.575 60.917 61.300 0.320 0.000 1.227 391 I CB 1.669 39.894 38.000 0.376 0.000 1.366 391 I HN 0.693 nan 8.210 nan 0.000 0.466 392 R N 4.821 125.498 120.500 0.296 0.000 2.599 392 R HA 0.313 4.523 4.340 -0.217 0.000 0.295 392 R C -0.611 175.826 176.300 0.228 0.000 0.963 392 R CA -0.740 55.546 56.100 0.310 0.000 0.883 392 R CB 1.326 31.838 30.300 0.355 0.000 1.171 392 R HN 0.616 nan 8.270 nan 0.000 0.450 393 H N 4.751 123.900 119.070 0.131 0.000 2.864 393 H HA 0.071 4.494 4.556 -0.221 0.000 0.281 393 H C -0.081 175.295 175.328 0.080 0.000 1.093 393 H CA 0.020 56.122 56.048 0.090 0.000 1.453 393 H CB 0.894 30.697 29.762 0.068 0.000 1.462 393 H HN 0.618 nan 8.280 nan 0.000 0.480 394 N N 4.516 123.086 118.700 -0.217 0.000 2.142 394 N HA -0.151 4.459 4.740 -0.217 0.000 0.186 394 N C 1.807 177.260 175.510 -0.095 0.000 1.023 394 N CA 0.726 53.715 53.050 -0.101 0.000 0.852 394 N CB 0.037 38.469 38.487 -0.091 0.000 0.998 394 N HN 0.620 nan 8.380 nan 0.000 0.424 395 K N 0.941 121.210 120.400 -0.219 0.000 2.057 395 K HA -0.075 4.115 4.320 -0.217 0.000 0.207 395 K C 1.962 178.600 176.600 0.064 0.000 1.049 395 K CA 1.647 57.898 56.287 -0.061 0.000 0.931 395 K CB 0.005 32.476 32.500 -0.048 0.000 0.714 395 K HN 0.233 nan 8.250 nan 0.000 0.440 396 S N -0.163 115.658 115.700 0.202 0.000 2.501 396 S HA 0.060 4.400 4.470 -0.217 0.000 0.220 396 S C 0.160 174.843 174.600 0.140 0.000 0.997 396 S CA 0.205 58.527 58.200 0.202 0.000 0.919 396 S CB -0.063 63.295 63.200 0.263 0.000 0.778 396 S HN 0.324 nan 8.310 nan 0.000 0.523 397 K N 1.102 121.585 120.400 0.138 0.000 3.071 397 K HA -0.110 4.080 4.320 -0.217 0.000 0.265 397 K C -0.942 175.727 176.600 0.115 0.000 1.060 397 K CA 0.893 57.251 56.287 0.117 0.000 0.767 397 K CB -2.668 29.881 32.500 0.082 0.000 1.241 397 K HN 0.480 nan 8.250 nan 0.000 0.486 398 T N 1.287 115.930 114.554 0.148 0.000 2.767 398 T HA 0.429 4.649 4.350 -0.217 0.000 0.288 398 T C 0.686 175.460 174.700 0.123 0.000 0.963 398 T CA -0.608 61.550 62.100 0.096 0.000 1.019 398 T CB 0.972 69.876 68.868 0.060 0.000 0.923 398 T HN 0.136 nan 8.240 nan 0.000 0.468 399 I N 4.316 124.930 120.570 0.074 0.000 2.436 399 I HA 0.093 4.133 4.170 -0.217 0.000 0.289 399 I C 1.148 177.292 176.117 0.046 0.000 1.083 399 I CA -0.054 61.315 61.300 0.115 0.000 1.372 399 I CB 0.668 38.678 38.000 0.016 0.000 1.408 399 I HN 0.617 nan 8.210 nan 0.000 0.516 400 L N 6.320 127.590 121.223 0.078 0.000 2.253 400 L HA 0.227 4.437 4.340 -0.217 0.000 0.205 400 L C -0.186 176.375 176.870 -0.514 0.000 1.078 400 L CA 0.705 55.433 54.840 -0.188 0.000 0.805 400 L CB 0.049 42.067 42.059 -0.067 0.000 0.963 400 L HN 0.384 nan 8.230 nan 0.000 0.459 401 F N -1.552 118.490 119.950 0.154 0.000 2.591 401 F HA 0.466 5.024 4.527 0.051 0.000 0.309 401 F C -0.682 175.218 175.800 0.167 0.000 1.098 401 F CA -0.794 57.286 58.000 0.133 0.000 0.937 401 F CB 2.104 41.179 39.000 0.124 0.000 1.250 401 F HN -0.332 nan 8.300 nan 0.000 0.447 402 F N 0.812 120.805 119.950 0.071 0.000 2.578 402 F HA 0.863 5.222 4.527 -0.281 0.000 0.311 402 F C -0.391 175.213 175.800 -0.327 0.000 1.094 402 F CA -0.436 57.499 58.000 -0.107 0.000 0.923 402 F CB 2.190 41.118 39.000 -0.119 0.000 1.230 402 F HN 0.612 nan 8.300 nan 0.000 0.450 403 G N 3.853 111.989 108.800 -1.107 0.000 2.623 403 G HA2 0.495 4.325 3.960 -0.217 0.000 0.290 403 G HA3 0.495 4.325 3.960 -0.217 0.000 0.290 403 G C -2.362 172.072 174.900 -0.777 0.000 1.437 403 G CA -1.076 43.512 45.100 -0.854 0.000 0.798 403 G HN 0.736 nan 8.290 nan 0.000 0.488 404 R N -0.031 120.320 120.500 -0.247 0.000 2.480 404 R HA 0.570 4.780 4.340 -0.217 0.000 0.306 404 R C -1.933 174.401 176.300 0.056 0.000 0.958 404 R CA -0.811 55.262 56.100 -0.046 0.000 0.861 404 R CB 1.542 31.846 30.300 0.007 0.000 1.171 404 R HN 0.396 nan 8.270 nan 0.000 0.445 405 F N 5.967 125.747 119.950 -0.284 0.000 2.361 405 F HA 0.281 4.673 4.527 -0.225 0.000 0.364 405 F C 0.403 176.006 175.800 -0.329 0.000 1.117 405 F CA -0.544 57.237 58.000 -0.365 0.000 1.071 405 F CB 0.808 39.401 39.000 -0.678 0.000 1.188 405 F HN 0.710 nan 8.300 nan 0.000 0.464 406 C N 1.310 120.303 119.300 -0.513 0.000 3.724 406 C HA 0.498 4.827 4.460 -0.217 0.000 0.327 406 C C -0.271 174.485 174.990 -0.390 0.000 1.490 406 C CA -0.676 58.158 59.018 -0.306 0.000 1.825 406 C CB -1.243 26.421 27.740 -0.128 0.000 2.613 406 C HN 0.690 nan 8.230 nan 0.000 0.692 407 C N 2.842 121.731 119.300 -0.685 0.000 2.547 407 C HA 0.552 4.881 4.460 -0.217 0.000 0.327 407 C C -2.473 172.214 174.990 -0.506 0.000 1.076 407 C CA -0.782 57.976 59.018 -0.432 0.000 1.390 407 C CB -0.158 27.429 27.740 -0.256 0.000 1.918 407 C HN 0.467 nan 8.230 nan 0.000 0.438 408 P HA 0.401 nan 4.420 nan 0.000 0.266 408 P C 0.439 177.750 177.300 0.019 0.000 1.193 408 P CA 1.179 64.298 63.100 0.031 0.000 0.770 408 P CB 0.204 31.982 31.700 0.130 0.000 0.836 409 V N 0.000 119.970 119.914 0.094 0.000 2.409 409 V HA 0.000 3.990 4.120 -0.217 0.000 0.244 409 V CA 0.000 62.336 62.300 0.059 0.000 1.235 409 V CB 0.000 31.847 31.823 0.040 0.000 1.184 409 V HN 0.000 nan 8.190 nan 0.000 0.556