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 2jyv_1_A DATA FIRST_RESID 1 DATA SEQUENCE AIQcPDSQFE cPDFSTcCVM VDGSWGcCPM PQ 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 A HA 0.000 4.363 4.320 0.072 0.000 0.244 1 A C 0.000 177.611 177.584 0.045 0.000 1.274 1 A CA 0.000 52.073 52.037 0.060 0.000 0.836 1 A CB 0.000 19.034 19.000 0.056 0.000 0.831 2 I N 0.264 120.862 120.570 0.047 0.000 2.910 2 I HA 0.433 4.618 4.170 0.025 0.000 0.310 2 I C -0.621 175.514 176.117 0.031 0.000 1.043 2 I CA -1.518 59.803 61.300 0.034 0.000 1.053 2 I CB 2.493 40.514 38.000 0.034 0.000 1.242 2 I HN 0.304 8.549 8.210 0.058 0.000 0.452 3 Q N 0.846 120.651 119.800 0.008 0.000 2.162 3 Q HA 0.123 4.458 4.340 -0.007 0.000 0.197 3 Q C -0.611 175.368 176.000 -0.035 0.000 1.013 3 Q CA 0.808 56.600 55.803 -0.018 0.000 1.040 3 Q CB 1.312 30.026 28.738 -0.041 0.000 1.114 3 Q HN 0.180 8.453 8.270 0.004 0.000 0.547 4 c N -1.717 116.817 118.600 -0.110 0.000 2.924 4 c HA 0.411 4.918 4.570 -0.105 0.000 0.400 4 c C -2.700 171.172 174.090 -0.363 0.000 1.032 4 c CA -2.948 53.272 56.329 -0.182 0.000 1.236 4 c CB -0.834 41.586 42.510 -0.149 0.000 1.660 4 c HN 0.420 8.568 8.230 -0.137 0.000 0.510 5 P HA -0.044 4.216 4.420 -0.267 0.000 0.271 5 P C -0.881 176.104 177.300 -0.524 0.000 1.238 5 P CA 0.348 63.266 63.100 -0.303 0.000 0.794 5 P CB 0.473 32.080 31.700 -0.154 0.000 0.959 6 D N -4.626 115.536 120.400 -0.396 0.000 2.911 6 D HA -0.355 4.134 4.640 -0.252 0.000 0.227 6 D C -1.790 174.012 176.300 -0.832 0.000 1.164 6 D CA 1.532 55.284 54.000 -0.413 0.000 0.782 6 D CB -0.973 39.740 40.800 -0.144 0.000 1.094 6 D HN 0.271 8.477 8.370 -0.273 0.000 0.425 7 S N -3.721 111.481 115.700 -0.829 0.000 2.569 7 S HA 0.186 4.071 4.470 -0.976 0.000 0.280 7 S C -1.061 173.095 174.600 -0.741 0.000 1.111 7 S CA -1.520 56.105 58.200 -0.959 0.000 0.887 7 S CB 1.757 64.332 63.200 -1.042 0.000 1.095 7 S HN -0.583 7.316 8.310 -0.622 0.038 0.476 8 Q N 2.239 121.412 119.800 -1.045 0.000 2.247 8 Q HA 0.255 4.342 4.340 -0.421 0.000 0.211 8 Q C -0.483 175.208 176.000 -0.514 0.000 0.861 8 Q CA 0.009 55.408 55.803 -0.672 0.000 0.949 8 Q CB 1.128 29.577 28.738 -0.481 0.000 1.115 8 Q HN 0.406 7.675 8.270 -1.669 0.000 0.507 9 F N -2.436 117.473 119.950 -0.068 0.000 2.691 9 F HA 0.411 4.919 4.527 -0.031 0.000 0.334 9 F C -1.404 174.371 175.800 -0.041 0.000 1.107 9 F CA -2.097 55.882 58.000 -0.035 0.000 0.991 9 F CB 0.959 39.959 39.000 0.001 0.000 1.400 9 F HN -0.353 7.155 8.300 -1.221 0.059 0.503 10 E N -1.481 118.858 120.200 0.232 0.000 2.334 10 E HA 0.251 4.659 4.350 0.097 0.000 0.256 10 E C -1.212 175.477 176.600 0.148 0.000 0.958 10 E CA -1.590 54.889 56.400 0.132 0.000 0.821 10 E CB 2.981 32.724 29.700 0.072 0.000 1.269 10 E HN -0.130 8.379 8.360 0.249 0.000 0.413 11 c N -0.005 118.664 118.600 0.114 0.000 2.609 11 c HA 0.542 5.174 4.570 0.104 0.000 0.313 11 c C -2.313 171.834 174.090 0.096 0.000 1.175 11 c CA -2.044 54.352 56.329 0.112 0.000 1.434 11 c CB 0.522 43.113 42.510 0.136 0.000 2.005 11 c HN 0.154 8.439 8.230 0.092 0.000 0.471 12 P HA 0.280 4.761 4.420 0.101 0.000 0.293 12 P C -0.816 176.579 177.300 0.158 0.000 1.304 12 P CA -0.821 62.353 63.100 0.125 0.000 0.767 12 P CB 1.238 33.013 31.700 0.125 0.000 1.247 13 D N -3.005 117.506 120.400 0.185 0.000 2.363 13 D HA -0.087 4.602 4.640 0.082 0.000 0.226 13 D C 0.287 176.650 176.300 0.105 0.000 1.020 13 D CA 1.568 55.643 54.000 0.124 0.000 0.892 13 D CB -0.439 40.411 40.800 0.083 0.000 0.900 13 D HN 0.114 8.605 8.370 0.202 0.000 0.531 14 F N -2.680 117.280 119.950 0.018 0.000 2.530 14 F HA 0.076 4.610 4.527 0.012 0.000 0.292 14 F C -0.580 175.230 175.800 0.017 0.000 1.109 14 F CA 0.948 58.957 58.000 0.014 0.000 1.450 14 F CB 1.203 40.209 39.000 0.011 0.000 1.114 14 F HN -0.574 7.861 8.300 0.410 0.111 0.560 15 S N -3.586 112.227 115.700 0.188 0.000 2.536 15 S HA 0.239 4.803 4.470 0.090 -0.040 0.271 15 S C -1.450 173.212 174.600 0.105 0.000 1.134 15 S CA -0.824 57.448 58.200 0.120 0.000 0.897 15 S CB 2.720 65.991 63.200 0.118 0.000 1.094 15 S HN -0.789 7.644 8.310 0.204 0.000 0.473 16 T N 2.573 117.179 114.554 0.087 0.000 2.874 16 T HA 0.156 4.565 4.350 0.098 0.000 0.281 16 T C -1.056 173.725 174.700 0.135 0.000 0.994 16 T CA -0.865 61.294 62.100 0.097 0.000 1.015 16 T CB 2.152 71.065 68.868 0.075 0.000 1.028 16 T HN 0.159 8.442 8.240 0.072 0.000 0.523 17 c N 5.420 124.129 118.600 0.180 0.000 2.416 17 c HA 0.045 4.799 4.570 0.307 0.000 0.355 17 c C -0.342 173.936 174.090 0.313 0.000 1.211 17 c CA 0.592 57.104 56.329 0.304 0.000 1.699 17 c CB -2.259 40.457 42.510 0.344 0.000 2.310 17 c HN 0.489 8.815 8.230 0.159 0.000 0.539 18 C N 7.403 126.823 119.300 0.201 0.000 3.119 18 C HA 0.374 4.772 4.460 -0.105 0.000 0.359 18 C C -2.429 172.383 174.990 -0.298 0.000 1.486 18 C CA -2.008 56.978 59.018 -0.054 0.000 1.556 18 C CB 3.806 31.523 27.740 -0.039 0.000 2.063 18 C HN 0.827 9.193 8.230 0.227 0.000 0.454 19 V N -2.773 116.874 119.914 -0.446 0.000 3.164 19 V HA 0.625 4.534 4.120 -0.505 -0.092 0.313 19 V C -1.414 174.528 176.094 -0.252 0.000 1.188 19 V CA -2.816 59.166 62.300 -0.531 0.000 1.058 19 V CB 2.537 33.865 31.823 -0.826 0.000 1.110 19 V HN 0.026 8.013 8.190 -0.339 0.000 0.453 20 M N -0.691 118.791 119.600 -0.196 0.000 2.819 20 M HA 0.407 4.829 4.480 -0.097 0.000 0.300 20 M C 0.660 176.904 176.300 -0.094 0.000 1.237 20 M CA -0.934 54.302 55.300 -0.107 0.000 0.813 20 M CB 1.664 34.230 32.600 -0.058 0.000 1.755 20 M HN -0.147 8.005 8.290 -0.230 0.000 0.484 21 V N 0.264 120.141 119.914 -0.060 0.000 2.719 21 V HA -0.242 3.845 4.120 -0.055 0.000 0.252 21 V C 0.940 177.014 176.094 -0.033 0.000 1.065 21 V CA 2.337 64.609 62.300 -0.047 0.000 1.086 21 V CB -0.534 31.269 31.823 -0.034 0.000 0.700 21 V HN 0.316 8.476 8.190 -0.051 0.000 0.467 22 D N -0.142 120.244 120.400 -0.024 0.000 2.092 22 D HA -0.136 4.501 4.640 -0.006 0.000 0.193 22 D C 0.761 177.059 176.300 -0.003 0.000 0.994 22 D CA 1.275 55.270 54.000 -0.008 0.000 0.828 22 D CB 0.786 41.587 40.800 0.001 0.000 0.963 22 D HN -0.295 8.036 8.370 -0.027 0.022 0.450 23 G N -1.899 106.897 108.800 -0.007 0.000 2.363 23 G HA2 -0.174 3.774 3.960 -0.020 0.000 0.213 23 G HA3 -0.174 3.798 3.960 0.021 0.000 0.213 23 G C -1.285 173.645 174.900 0.049 0.000 1.028 23 G CA -0.508 44.596 45.100 0.007 0.000 0.822 23 G HN -0.280 7.998 8.290 -0.019 0.000 0.536 24 S N -0.240 115.489 115.700 0.048 0.000 2.599 24 S HA 0.226 4.839 4.470 0.239 0.000 0.294 24 S C -1.125 173.566 174.600 0.151 0.000 1.094 24 S CA -0.923 57.373 58.200 0.160 0.000 0.931 24 S CB 2.156 65.454 63.200 0.163 0.000 1.093 24 S HN -0.379 7.934 8.310 0.006 0.000 0.488 25 W N 0.593 122.023 121.300 0.218 0.000 2.253 25 W HA 0.047 4.892 4.660 0.158 -0.090 0.348 25 W C 0.366 177.038 176.519 0.255 0.000 1.229 25 W CA -0.009 57.493 57.345 0.261 0.000 1.335 25 W CB 1.757 31.409 29.460 0.320 0.000 1.165 25 W HN 0.043 8.629 8.180 0.677 0.000 0.631 26 G N -1.835 107.223 108.800 0.429 0.000 2.556 26 G HA2 0.098 4.108 3.960 0.083 0.000 0.294 26 G HA3 0.098 4.099 3.960 0.069 0.000 0.294 26 G C -2.935 172.069 174.900 0.173 0.000 1.516 26 G CA 0.221 45.429 45.100 0.180 0.000 0.824 26 G HN 0.515 9.095 8.290 0.483 0.000 0.535 27 c N 1.867 120.530 118.600 0.105 0.000 2.373 27 c HA 0.762 5.640 4.570 0.153 -0.216 0.354 27 c C 0.557 174.688 174.090 0.068 0.000 1.249 27 c CA -1.045 55.349 56.329 0.109 0.000 1.784 27 c CB -1.913 40.654 42.510 0.095 0.000 2.408 27 c HN 0.410 8.662 8.230 0.036 0.000 0.542 28 C N 6.477 125.817 119.300 0.067 0.000 2.376 28 C HA 0.336 4.816 4.460 0.035 0.000 0.335 28 C C -2.262 172.758 174.990 0.049 0.000 1.229 28 C CA -3.067 55.976 59.018 0.042 0.000 1.867 28 C CB 2.637 30.390 27.740 0.021 0.000 2.319 28 C HN 0.762 9.043 8.230 0.084 0.000 0.515 29 P HA -0.115 4.341 4.420 0.060 0.000 0.264 29 P C -0.996 176.319 177.300 0.026 0.000 1.193 29 P CA 0.281 63.407 63.100 0.044 0.000 0.763 29 P CB 0.305 32.028 31.700 0.039 0.000 0.810 30 M N 3.673 123.284 119.600 0.018 0.000 2.252 30 M HA 0.006 4.495 4.480 0.014 0.000 0.333 30 M C -1.494 174.806 176.300 -0.001 0.000 1.111 30 M CA -0.461 54.843 55.300 0.007 0.000 1.140 30 M CB -0.204 32.394 32.600 -0.004 0.000 1.538 30 M HN 0.203 8.505 8.290 0.020 0.000 0.448 31 P HA 0.143 4.561 4.420 -0.003 0.000 0.276 31 P C -1.412 175.884 177.300 -0.008 0.000 1.264 31 P CA -0.181 62.917 63.100 -0.004 0.000 0.769 31 P CB -0.022 31.677 31.700 -0.002 0.000 0.840 32 Q N 0.000 119.794 119.800 -0.010 0.000 0.000 32 Q HA 0.000 4.330 4.340 -0.016 0.000 0.000 32 Q CA 0.000 55.795 55.803 -0.013 0.000 0.000 32 Q CB 0.000 28.728 28.738 -0.017 0.000 0.000 32 Q HN 0.000 8.265 8.270 -0.008 0.000 0.000