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 1vsp_1_b DATA FIRST_RESID 2 DATA SEQUENCE KVRASVKRIC DKCKVIRRHG RVYVICENPK HKQRQ 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.609 176.600 0.015 0.000 0.988 2 K CA 0.000 56.295 56.287 0.014 0.000 0.838 2 K CB 0.000 32.504 32.500 0.007 0.000 1.064 3 V N -0.153 119.777 119.914 0.026 0.000 3.156 3 V HA 0.548 4.668 4.120 -0.000 0.000 0.306 3 V C -0.691 175.420 176.094 0.027 0.000 1.468 3 V CA -0.460 61.854 62.300 0.023 0.000 1.047 3 V CB 2.647 34.486 31.823 0.027 0.000 1.078 3 V HN 0.225 nan 8.190 nan 0.000 0.468 4 R N -0.411 120.102 120.500 0.022 0.000 5.519 4 R HA 0.690 5.030 4.340 -0.000 0.000 0.077 4 R C 0.181 176.490 176.300 0.014 0.000 0.759 4 R CA 0.519 56.630 56.100 0.018 0.000 1.051 4 R CB 0.452 30.760 30.300 0.013 0.000 1.313 4 R HN 0.823 nan 8.270 nan 0.000 0.388 5 A N 0.167 122.992 122.820 0.009 0.000 3.837 5 A HA 0.472 4.792 4.320 -0.000 0.000 0.159 5 A C -0.321 177.267 177.584 0.006 0.000 1.157 5 A CA 0.136 52.177 52.037 0.007 0.000 0.890 5 A CB 0.104 19.107 19.000 0.004 0.000 1.553 5 A HN 0.196 nan 8.150 nan 0.000 0.642 6 S N -0.630 115.073 115.700 0.004 0.000 3.636 6 S HA -0.006 4.464 4.470 -0.000 0.000 0.142 6 S C -0.448 174.155 174.600 0.004 0.000 0.328 6 S CA 0.381 58.583 58.200 0.003 0.000 1.415 6 S CB -1.617 61.584 63.200 0.002 0.000 1.171 6 S HN 1.060 nan 8.310 nan 0.000 0.260 7 V N 4.958 124.876 119.914 0.006 0.000 2.789 7 V HA 0.494 4.614 4.120 -0.000 0.000 0.311 7 V C 0.178 176.278 176.094 0.010 0.000 1.073 7 V CA -0.797 61.507 62.300 0.008 0.000 0.921 7 V CB 2.339 34.169 31.823 0.012 0.000 1.009 7 V HN 0.618 nan 8.190 nan 0.000 0.426 8 K N 2.073 122.479 120.400 0.010 0.000 2.438 8 K HA 0.513 4.833 4.320 -0.000 0.000 0.206 8 K C -0.204 176.407 176.600 0.017 0.000 1.081 8 K CA -0.345 55.949 56.287 0.012 0.000 1.053 8 K CB 0.467 32.973 32.500 0.009 0.000 0.908 8 K HN 0.614 nan 8.250 nan 0.000 0.556 9 R N -0.176 120.336 120.500 0.019 0.000 0.920 9 R HA -0.119 4.221 4.340 -0.000 0.000 0.433 9 R C 0.025 176.343 176.300 0.029 0.000 1.361 9 R CA -0.004 56.113 56.100 0.029 0.000 1.010 9 R CB -0.925 29.397 30.300 0.036 0.000 3.119 9 R HN -0.067 nan 8.270 nan 0.000 0.520 10 I N 1.658 122.250 120.570 0.036 0.000 2.803 10 I HA -0.045 4.125 4.170 -0.000 0.000 0.227 10 I C 1.632 177.821 176.117 0.121 0.000 1.053 10 I CA 1.053 62.377 61.300 0.039 0.000 1.413 10 I CB -1.163 36.796 38.000 -0.069 0.000 1.247 10 I HN 0.807 nan 8.210 nan 0.000 0.423 11 C N 2.454 121.906 119.300 0.252 0.000 2.629 11 C HA 0.199 4.659 4.460 -0.000 0.000 0.410 11 C C 1.145 176.185 174.990 0.082 0.000 1.339 11 C CA -0.906 58.220 59.018 0.181 0.000 1.810 11 C CB -0.359 27.457 27.740 0.128 0.000 2.549 11 C HN 0.432 nan 8.230 nan 0.000 0.589 12 D N 1.800 122.231 120.400 0.050 0.000 2.368 12 D HA -0.050 4.590 4.640 -0.000 0.000 0.250 12 D C 1.356 177.668 176.300 0.021 0.000 1.142 12 D CA 0.826 54.845 54.000 0.031 0.000 0.925 12 D CB 0.083 40.897 40.800 0.023 0.000 0.896 12 D HN 0.764 nan 8.370 nan 0.000 0.525 13 K N -0.566 119.845 120.400 0.018 0.000 2.360 13 K HA 0.105 4.425 4.320 -0.000 0.000 0.196 13 K C 1.010 177.619 176.600 0.015 0.000 1.049 13 K CA -0.204 56.087 56.287 0.006 0.000 1.049 13 K CB 0.568 33.058 32.500 -0.017 0.000 0.881 13 K HN 0.025 nan 8.250 nan 0.000 0.542 14 C N 2.235 121.554 119.300 0.032 0.000 2.883 14 C HA 0.084 4.544 4.460 -0.000 0.000 0.347 14 C C 0.479 175.489 174.990 0.034 0.000 1.361 14 C CA 0.021 59.063 59.018 0.040 0.000 2.102 14 C CB -0.346 27.426 27.740 0.055 0.000 2.496 14 C HN 0.376 nan 8.230 nan 0.000 0.758 15 K N -0.296 120.128 120.400 0.041 0.000 2.580 15 K HA 0.354 4.674 4.320 -0.000 0.000 0.258 15 K C -1.639 174.995 176.600 0.057 0.000 0.936 15 K CA -0.459 55.852 56.287 0.041 0.000 0.852 15 K CB 1.505 34.025 32.500 0.033 0.000 1.329 15 K HN 0.411 nan 8.250 nan 0.000 0.430 16 V N 4.227 124.173 119.914 0.054 0.000 2.614 16 V HA 0.386 4.506 4.120 -0.000 0.000 0.291 16 V C 0.355 176.497 176.094 0.080 0.000 1.049 16 V CA -0.273 62.068 62.300 0.068 0.000 1.038 16 V CB 0.515 32.363 31.823 0.041 0.000 0.980 16 V HN 0.564 nan 8.190 nan 0.000 0.481 17 I N 4.743 125.393 120.570 0.132 0.000 2.646 17 I HA 0.618 4.788 4.170 -0.000 0.000 0.299 17 I C 0.203 176.328 176.117 0.012 0.000 1.036 17 I CA -0.762 60.628 61.300 0.150 0.000 1.074 17 I CB 2.215 40.404 38.000 0.316 0.000 1.258 17 I HN 0.528 nan 8.210 nan 0.000 0.430 18 R N 3.671 124.153 120.500 -0.030 0.000 2.640 18 R HA 0.249 4.589 4.340 -0.000 0.000 0.240 18 R C -0.535 175.719 176.300 -0.077 0.000 1.519 18 R CA -0.565 55.451 56.100 -0.139 0.000 1.570 18 R CB 1.140 31.385 30.300 -0.092 0.000 1.446 18 R HN 0.498 nan 8.270 nan 0.000 0.738 19 R N -0.156 120.323 120.500 -0.036 0.000 2.457 19 R HA 0.164 4.504 4.340 -0.000 0.000 0.284 19 R C 0.242 176.607 176.300 0.108 0.000 1.024 19 R CA 0.090 56.225 56.100 0.057 0.000 1.025 19 R CB 0.458 30.835 30.300 0.129 0.000 1.063 19 R HN 0.487 nan 8.270 nan 0.000 0.493 20 H N 0.922 119.984 119.070 -0.013 0.000 5.008 20 H HA -0.282 4.274 4.556 0.000 0.000 0.076 20 H C 0.758 176.066 175.328 -0.033 0.000 0.562 20 H CA 2.862 58.902 56.048 -0.012 0.000 1.089 20 H CB -1.125 28.640 29.762 0.004 0.000 0.500 20 H HN 0.871 nan 8.280 nan 0.000 0.725 21 G N -1.310 107.519 108.800 0.049 0.000 3.897 21 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.207 21 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.207 21 G C -0.154 174.696 174.900 -0.083 0.000 0.872 21 G CA -0.065 45.023 45.100 -0.019 0.000 0.872 21 G HN 0.397 nan 8.290 nan 0.000 0.442 22 R N 0.203 120.625 120.500 -0.130 0.000 2.758 22 R HA 0.364 4.704 4.340 -0.000 0.000 0.263 22 R C -0.369 175.644 176.300 -0.479 0.000 1.010 22 R CA 0.520 56.429 56.100 -0.319 0.000 1.114 22 R CB 0.890 30.923 30.300 -0.445 0.000 0.985 22 R HN 0.039 nan 8.270 nan 0.000 0.439 23 V N 4.471 124.118 119.914 -0.446 0.000 2.315 23 V HA 0.218 4.338 4.120 -0.000 0.000 0.265 23 V C -0.949 175.019 176.094 -0.210 0.000 1.019 23 V CA -0.509 61.612 62.300 -0.298 0.000 0.824 23 V CB -0.574 31.173 31.823 -0.126 0.000 1.072 23 V HN 0.671 nan 8.190 nan 0.000 0.448 24 Y N 2.430 122.739 120.300 0.014 0.000 3.258 24 Y HA 0.910 5.460 4.550 -0.000 0.000 0.311 24 Y C -0.102 175.806 175.900 0.013 0.000 1.587 24 Y CA -2.128 55.979 58.100 0.012 0.000 0.925 24 Y CB 0.950 39.416 38.460 0.011 0.000 1.323 24 Y HN 0.193 nan 8.280 nan 0.000 0.719 25 V N 0.561 120.652 119.914 0.295 0.000 2.901 25 V HA 0.496 4.616 4.120 -0.000 0.000 0.257 25 V C -2.313 173.822 176.094 0.067 0.000 1.709 25 V CA -0.960 61.427 62.300 0.146 0.000 0.926 25 V CB 1.539 33.422 31.823 0.101 0.000 1.291 25 V HN 0.720 nan 8.190 nan 0.000 0.460 26 I N 6.906 127.499 120.570 0.039 0.000 2.497 26 I HA 0.501 4.671 4.170 -0.000 0.000 0.284 26 I C 0.184 176.311 176.117 0.016 0.000 1.060 26 I CA -0.337 60.967 61.300 0.005 0.000 1.071 26 I CB 1.593 39.566 38.000 -0.045 0.000 1.216 26 I HN 0.884 nan 8.210 nan 0.000 0.442 27 C N 4.274 123.592 119.300 0.029 0.000 2.536 27 C HA 0.317 4.777 4.460 -0.000 0.000 0.385 27 C C 1.881 176.868 174.990 -0.004 0.000 2.253 27 C CA -0.129 58.898 59.018 0.016 0.000 1.823 27 C CB 1.212 28.972 27.740 0.032 0.000 2.000 27 C HN 0.900 nan 8.230 nan 0.000 0.444 28 E N 0.364 120.543 120.200 -0.036 0.000 2.385 28 E HA 0.059 4.409 4.350 -0.000 0.000 0.194 28 E C -0.329 176.245 176.600 -0.044 0.000 1.013 28 E CA 0.363 56.737 56.400 -0.044 0.000 0.866 28 E CB 0.051 29.717 29.700 -0.057 0.000 0.832 28 E HN 0.438 nan 8.360 nan 0.000 0.500 29 N N 1.062 119.728 118.700 -0.056 0.000 2.419 29 N HA 0.117 4.857 4.740 -0.000 0.000 0.277 29 N C -2.280 173.293 175.510 0.105 0.000 1.006 29 N CA -1.673 51.385 53.050 0.012 0.000 0.923 29 N CB 1.573 40.044 38.487 -0.027 0.000 1.140 29 N HN -0.169 nan 8.380 nan 0.000 0.488 30 P HA -0.006 nan 4.420 nan 0.000 0.250 30 P C 0.376 177.715 177.300 0.065 0.000 1.239 30 P CA 1.056 64.186 63.100 0.050 0.000 0.756 30 P CB 0.268 31.982 31.700 0.023 0.000 1.013 31 K N -2.102 118.383 120.400 0.141 0.000 2.370 31 K HA 0.099 4.419 4.320 -0.000 0.000 0.194 31 K C 0.358 176.924 176.600 -0.057 0.000 1.070 31 K CA 0.439 56.760 56.287 0.057 0.000 0.998 31 K CB 0.169 32.707 32.500 0.063 0.000 0.911 31 K HN 0.293 nan 8.250 nan 0.000 0.533 32 H N 1.370 120.437 119.070 -0.004 0.000 2.472 32 H HA 0.134 4.690 4.556 -0.000 0.000 0.287 32 H C -0.841 174.486 175.328 -0.002 0.000 1.112 32 H CA -0.395 55.653 56.048 -0.001 0.000 1.021 32 H CB 0.019 29.781 29.762 -0.000 0.000 1.635 32 H HN 0.053 nan 8.280 nan 0.000 0.559 33 K N 0.106 120.554 120.400 0.081 0.000 2.259 33 K HA 0.617 4.937 4.320 -0.000 0.000 0.252 33 K C -0.781 175.829 176.600 0.016 0.000 0.936 33 K CA -0.914 55.395 56.287 0.038 0.000 0.810 33 K CB 2.379 34.886 32.500 0.012 0.000 1.143 33 K HN 0.071 nan 8.250 nan 0.000 0.427 34 Q N 1.351 121.163 119.800 0.020 0.000 2.683 34 Q HA 0.606 4.946 4.340 -0.000 0.000 0.302 34 Q C -1.340 174.697 176.000 0.062 0.000 1.042 34 Q CA -1.354 54.471 55.803 0.035 0.000 0.773 34 Q CB 2.567 31.335 28.738 0.050 0.000 1.508 34 Q HN 0.557 nan 8.270 nan 0.000 0.459 35 R N 0.157 120.721 120.500 0.107 0.000 2.647 35 R HA 0.237 4.577 4.340 -0.000 0.000 0.260 35 R C -1.562 174.841 176.300 0.171 0.000 1.154 35 R CA -0.382 55.850 56.100 0.219 0.000 1.029 35 R CB 2.059 32.447 30.300 0.146 0.000 1.262 35 R HN 0.493 nan 8.270 nan 0.000 0.437 36 Q N 0.000 119.901 119.800 0.169 0.000 0.000 36 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 36 Q CA 0.000 55.845 55.803 0.069 0.000 0.000 36 Q CB 0.000 28.751 28.738 0.022 0.000 0.000 36 Q HN 0.000 nan 8.270 nan 0.000 0.000