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 2vhn_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MKVRASVKKL CRNcKIVKRD GVIRVIcSAE PKHKQRQG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 K N 1.756 122.160 120.400 0.008 0.000 2.034 2 K HA 0.264 4.584 4.320 0.000 0.000 0.225 2 K C 0.593 177.196 176.600 0.005 0.000 1.190 2 K CA -0.169 56.122 56.287 0.006 0.000 1.152 2 K CB -0.972 31.532 32.500 0.006 0.000 1.300 2 K HN 0.417 nan 8.250 nan 0.000 0.268 3 V N 1.532 121.449 119.914 0.005 0.000 2.305 3 V HA -0.324 3.796 4.120 0.000 0.000 0.207 3 V C 1.847 177.943 176.094 0.003 0.000 0.919 3 V CA 2.112 64.415 62.300 0.004 0.000 1.017 3 V CB -0.559 31.266 31.823 0.003 0.000 0.667 3 V HN 1.025 nan 8.190 nan 0.000 0.500 4 R N -2.900 117.602 120.500 0.003 0.000 1.462 4 R HA -0.018 4.322 4.340 0.000 0.000 0.050 4 R C 1.250 177.551 176.300 0.002 0.000 0.868 4 R CA 0.913 57.014 56.100 0.002 0.000 3.009 4 R CB -1.391 28.910 30.300 0.002 0.000 0.602 4 R HN 0.660 nan 8.270 nan 0.000 0.637 5 A N 0.870 123.691 122.820 0.002 0.000 3.281 5 A HA 0.331 4.651 4.320 0.000 0.000 0.207 5 A C 0.399 177.983 177.584 0.001 0.000 0.770 5 A CA 1.268 53.306 52.037 0.001 0.000 1.301 5 A CB -0.404 18.596 19.000 0.001 0.000 0.990 5 A HN 0.483 nan 8.150 nan 0.000 0.528 6 S N -1.569 114.131 115.700 0.001 0.000 2.382 6 S HA 0.496 4.966 4.470 0.000 0.000 0.228 6 S C -1.089 173.512 174.600 0.001 0.000 0.996 6 S CA -0.128 58.072 58.200 0.001 0.000 1.094 6 S CB 0.066 63.266 63.200 0.001 0.000 1.209 6 S HN 1.249 nan 8.310 nan 0.000 0.420 7 V N 3.602 123.517 119.914 0.001 0.000 3.001 7 V HA 0.643 4.763 4.120 0.000 0.000 0.314 7 V C 0.731 176.826 176.094 0.000 0.000 1.099 7 V CA -1.289 61.011 62.300 0.000 0.000 0.989 7 V CB 1.592 33.416 31.823 0.000 0.000 1.040 7 V HN 0.778 nan 8.190 nan 0.000 0.434 8 K N 2.338 122.738 120.400 -0.000 0.000 2.867 8 K HA 0.187 4.507 4.320 0.000 0.000 0.318 8 K C 0.626 177.226 176.600 -0.000 0.000 1.081 8 K CA 0.283 56.570 56.287 -0.000 0.000 1.275 8 K CB -0.222 32.277 32.500 -0.001 0.000 1.472 8 K HN 0.695 nan 8.250 nan 0.000 0.514 9 K N -0.176 120.223 120.400 -0.001 0.000 2.509 9 K HA 0.156 4.476 4.320 0.000 0.000 0.205 9 K C 1.374 177.972 176.600 -0.003 0.000 1.336 9 K CA 0.066 56.353 56.287 -0.001 0.000 0.912 9 K CB -1.062 31.438 32.500 0.000 0.000 1.568 9 K HN 0.510 nan 8.250 nan 0.000 0.475 10 L N 0.683 121.904 121.223 -0.004 0.000 6.889 10 L HA -0.396 3.944 4.340 0.000 0.000 0.053 10 L C 1.022 177.887 176.870 -0.008 0.000 1.907 10 L CA 2.370 57.206 54.840 -0.006 0.000 1.578 10 L CB -1.805 40.249 42.059 -0.008 0.000 2.819 10 L HN 0.917 nan 8.230 nan 0.000 1.095 11 C N -2.471 116.821 119.300 -0.013 0.000 0.168 11 C HA -0.278 4.182 4.460 0.000 0.000 0.017 11 C C 1.754 176.736 174.990 -0.015 0.000 0.171 11 C CA 1.721 60.728 59.018 -0.018 0.000 0.499 11 C CB -1.444 26.288 27.740 -0.014 0.000 3.212 11 C HN 0.960 nan 8.230 nan 0.000 1.118 12 R N -0.845 119.647 120.500 -0.013 0.000 5.102 12 R HA 0.186 4.526 4.340 0.000 0.000 0.103 12 R C 0.814 177.111 176.300 -0.004 0.000 0.765 12 R CA 0.507 56.601 56.100 -0.009 0.000 0.959 12 R CB -1.184 29.109 30.300 -0.012 0.000 1.436 12 R HN 0.792 nan 8.270 nan 0.000 0.396 13 N N 1.017 119.715 118.700 -0.003 0.000 3.085 13 N HA 0.069 4.809 4.740 0.000 0.000 0.313 13 N C -0.870 174.643 175.510 0.005 0.000 1.277 13 N CA -0.075 52.977 53.050 0.002 0.000 1.150 13 N CB -0.093 38.398 38.487 0.006 0.000 1.437 13 N HN 0.143 nan 8.380 nan 0.000 0.558 14 c N 0.400 119.002 118.600 0.003 0.000 2.667 14 c HA 0.355 4.925 4.570 0.000 0.000 0.323 14 c C -0.108 173.984 174.090 0.004 0.000 1.214 14 c CA -1.304 55.027 56.329 0.004 0.000 1.721 14 c CB 1.566 44.077 42.510 0.002 0.000 2.275 14 c HN 0.476 nan 8.230 nan 0.000 0.491 15 K N 2.368 122.771 120.400 0.006 0.000 2.322 15 K HA 0.269 4.589 4.320 0.000 0.000 0.283 15 K C 1.142 177.744 176.600 0.004 0.000 1.042 15 K CA -0.328 55.963 56.287 0.005 0.000 0.958 15 K CB 0.897 33.401 32.500 0.007 0.000 0.984 15 K HN 0.767 nan 8.250 nan 0.000 0.473 16 I N 2.473 123.045 120.570 0.003 0.000 2.113 16 I HA -0.358 3.812 4.170 0.000 0.000 0.242 16 I C 1.118 177.237 176.117 0.002 0.000 1.057 16 I CA 2.502 63.803 61.300 0.002 0.000 1.314 16 I CB 0.159 38.160 38.000 0.002 0.000 1.022 16 I HN 0.713 nan 8.210 nan 0.000 0.408 17 V N -1.013 118.902 119.914 0.002 0.000 5.982 17 V HA 0.001 4.121 4.120 0.000 0.000 0.973 17 V C 0.095 176.190 176.094 0.003 0.000 2.719 17 V CA -0.212 62.089 62.300 0.002 0.000 4.885 17 V CB -0.810 31.014 31.823 0.002 0.000 0.536 17 V HN 0.300 nan 8.190 nan 0.000 0.654 18 K N 1.248 121.649 120.400 0.003 0.000 2.270 18 K HA 0.649 4.969 4.320 0.000 0.000 0.276 18 K C 0.802 177.403 176.600 0.002 0.000 1.023 18 K CA 0.409 56.697 56.287 0.002 0.000 0.955 18 K CB 1.309 33.811 32.500 0.002 0.000 0.975 18 K HN 0.576 nan 8.250 nan 0.000 0.471 19 R N 1.522 122.023 120.500 0.002 0.000 1.676 19 R HA -0.059 4.281 4.340 0.000 0.000 0.028 19 R C -0.413 175.888 176.300 0.002 0.000 0.822 19 R CA 0.272 56.373 56.100 0.002 0.000 3.532 19 R CB -0.291 30.011 30.300 0.002 0.000 0.730 19 R HN 0.598 nan 8.270 nan 0.000 0.580 20 D N -1.082 119.319 120.400 0.002 0.000 2.848 20 D HA 0.261 4.901 4.640 0.000 0.000 0.303 20 D C -0.266 176.035 176.300 0.002 0.000 1.665 20 D CA 0.964 54.965 54.000 0.002 0.000 0.807 20 D CB 1.613 42.414 40.800 0.002 0.000 1.288 20 D HN 0.525 nan 8.370 nan 0.000 0.441 21 G N 0.443 109.244 108.800 0.002 0.000 2.215 21 G HA2 -0.222 3.738 3.960 0.000 0.000 0.198 21 G HA3 -0.222 3.738 3.960 0.000 0.000 0.198 21 G C 0.194 175.096 174.900 0.002 0.000 1.047 21 G CA -0.235 44.866 45.100 0.002 0.000 0.747 21 G HN 0.265 nan 8.290 nan 0.000 0.495 22 V N 2.871 122.787 119.914 0.003 0.000 2.055 22 V HA 0.233 4.353 4.120 0.000 0.000 0.248 22 V C 1.946 178.042 176.094 0.004 0.000 1.476 22 V CA 0.344 62.646 62.300 0.003 0.000 1.417 22 V CB -1.094 30.731 31.823 0.004 0.000 1.465 22 V HN 0.567 nan 8.190 nan 0.000 0.502 23 I N 1.353 121.925 120.570 0.003 0.000 5.379 23 I HA 0.363 4.533 4.170 0.000 0.000 0.163 23 I C 0.762 176.882 176.117 0.005 0.000 0.944 23 I CA -0.661 60.641 61.300 0.003 0.000 1.448 23 I CB -0.207 37.794 38.000 0.002 0.000 1.292 23 I HN 0.317 nan 8.210 nan 0.000 0.446 24 R N 0.435 120.937 120.500 0.004 0.000 2.823 24 R HA -0.060 4.280 4.340 0.000 0.000 0.294 24 R C -0.501 175.803 176.300 0.006 0.000 0.952 24 R CA 0.675 56.778 56.100 0.005 0.000 0.695 24 R CB -2.379 27.925 30.300 0.007 0.000 1.795 24 R HN 0.561 nan 8.270 nan 0.000 0.468 25 V N 2.353 122.270 119.914 0.004 0.000 2.975 25 V HA 0.107 4.227 4.120 0.000 0.000 0.300 25 V C 1.606 177.702 176.094 0.004 0.000 1.186 25 V CA 1.641 63.942 62.300 0.002 0.000 1.311 25 V CB 0.505 32.327 31.823 -0.002 0.000 0.917 25 V HN 0.796 nan 8.190 nan 0.000 0.512 26 I N 2.474 123.045 120.570 0.001 0.000 3.503 26 I HA -0.137 4.033 4.170 0.000 0.000 0.307 26 I C 0.278 176.399 176.117 0.008 0.000 0.474 26 I CA 0.500 61.800 61.300 -0.000 0.000 1.067 26 I CB -1.090 36.920 38.000 0.016 0.000 3.868 26 I HN 1.128 nan 8.210 nan 0.000 1.083 27 c N 0.974 119.582 118.600 0.013 0.000 0.168 27 c HA -0.126 4.444 4.570 0.000 0.000 0.017 27 c C 1.518 175.623 174.090 0.025 0.000 0.171 27 c CA 0.523 56.861 56.329 0.014 0.000 0.499 27 c CB -1.602 40.913 42.510 0.007 0.000 3.212 27 c HN 0.790 nan 8.230 nan 0.000 1.118 28 S N 2.380 118.093 115.700 0.021 0.000 2.233 28 S HA 0.159 4.629 4.470 0.000 0.000 0.334 28 S C 1.489 176.107 174.600 0.030 0.000 1.401 28 S CA 1.933 60.147 58.200 0.023 0.000 2.486 28 S CB -0.395 62.815 63.200 0.016 0.000 0.525 28 S HN 2.834 nan 8.310 nan 0.000 0.348 29 A N 0.445 123.279 122.820 0.023 0.000 2.253 29 A HA -0.125 4.195 4.320 0.000 0.000 0.278 29 A C 0.154 177.763 177.584 0.042 0.000 1.381 29 A CA 1.773 53.826 52.037 0.026 0.000 0.771 29 A CB -1.872 17.141 19.000 0.021 0.000 1.092 29 A HN 0.654 nan 8.150 nan 0.000 0.360 30 E N -1.588 118.637 120.200 0.042 0.000 2.649 30 E HA 0.234 4.584 4.350 0.000 0.000 0.308 30 E C -2.439 174.174 176.600 0.022 0.000 1.017 30 E CA -1.015 55.420 56.400 0.058 0.000 0.848 30 E CB 1.091 30.864 29.700 0.122 0.000 1.240 30 E HN 0.146 nan 8.360 nan 0.000 0.421 31 P HA -0.062 nan 4.420 nan 0.000 0.215 31 P C 0.789 178.060 177.300 -0.048 0.000 1.157 31 P CA 1.013 64.097 63.100 -0.027 0.000 0.859 31 P CB 0.438 32.116 31.700 -0.036 0.000 0.786 32 K N -2.296 118.042 120.400 -0.104 0.000 2.286 32 K HA 0.052 4.372 4.320 0.000 0.000 0.203 32 K C 0.498 177.045 176.600 -0.088 0.000 1.078 32 K CA 0.133 56.342 56.287 -0.129 0.000 0.957 32 K CB -0.154 32.220 32.500 -0.210 0.000 1.018 32 K HN 0.142 nan 8.250 nan 0.000 0.484 33 H N 2.898 121.968 119.070 -0.000 0.000 3.991 33 H HA -0.005 4.551 4.556 -0.000 0.000 0.212 33 H C -0.379 174.949 175.328 -0.000 0.000 1.175 33 H CA 0.782 56.831 56.048 -0.000 0.000 1.482 33 H CB -0.442 29.320 29.762 -0.000 0.000 1.690 33 H HN -0.082 nan 8.280 nan 0.000 0.673 34 K N 3.537 123.994 120.400 0.095 0.000 2.756 34 K HA 0.144 4.464 4.320 0.000 0.000 0.218 34 K C -0.345 176.279 176.600 0.040 0.000 1.057 34 K CA -0.584 55.734 56.287 0.052 0.000 1.056 34 K CB 1.749 34.264 32.500 0.025 0.000 1.235 34 K HN 0.422 nan 8.250 nan 0.000 0.547 35 Q N 2.600 122.423 119.800 0.038 0.000 2.322 35 Q HA 0.533 4.873 4.340 0.000 0.000 0.265 35 Q C 0.094 176.105 176.000 0.018 0.000 0.985 35 Q CA -0.758 55.060 55.803 0.026 0.000 0.849 35 Q CB 2.310 31.062 28.738 0.024 0.000 1.274 35 Q HN 0.518 nan 8.270 nan 0.000 0.449 36 R N -0.010 120.498 120.500 0.014 0.000 3.452 36 R HA 0.242 4.582 4.340 0.000 0.000 0.260 36 R C -0.168 176.136 176.300 0.008 0.000 1.023 36 R CA -0.882 55.224 56.100 0.010 0.000 0.877 36 R CB -0.317 29.989 30.300 0.010 0.000 1.574 36 R HN 0.549 nan 8.270 nan 0.000 0.409 37 Q N -0.124 119.680 119.800 0.006 0.000 3.055 37 Q HA 0.535 4.875 4.340 0.000 0.000 0.190 37 Q C 0.088 176.090 176.000 0.005 0.000 1.173 37 Q CA 0.086 55.892 55.803 0.005 0.000 1.266 37 Q CB -0.094 28.647 28.738 0.004 0.000 1.338 37 Q HN 0.936 nan 8.270 nan 0.000 0.707 38 G N 0.000 108.802 108.800 0.004 0.000 0.000 38 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 38 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 38 G CA 0.000 45.102 45.100 0.003 0.000 0.000 38 G HN 0.000 nan 8.290 nan 0.000 0.000