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 1zpx_1_A DATA FIRST_RESID 13 DATA SEQUENCE PcGSYcPSVc APAcAPVccY P 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 13 P HA 0.000 4.410 4.420 -0.016 0.000 0.216 13 P C 0.000 177.313 177.300 0.021 0.000 1.155 13 P CA 0.000 63.100 63.100 0.000 0.000 0.800 13 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 14 c N -0.847 117.753 118.600 -0.001 0.000 2.500 14 c HA 0.004 4.641 4.570 0.113 0.000 0.279 14 c C 1.904 176.057 174.090 0.105 0.000 1.288 14 c CA 1.140 57.492 56.329 0.038 0.000 1.710 14 c CB -0.249 42.193 42.510 -0.114 0.000 2.052 14 c HN 0.481 8.693 8.230 -0.029 0.000 0.488 15 G N 0.252 109.083 108.800 0.052 0.000 5.353 15 G HA2 -0.389 3.592 3.960 0.035 0.000 0.283 15 G HA3 -0.389 3.613 3.960 0.069 0.000 0.283 15 G C 0.009 174.940 174.900 0.052 0.000 1.457 15 G CA 1.200 46.333 45.100 0.054 0.000 0.951 15 G HN 0.128 8.430 8.290 0.020 0.000 0.731 16 S N 1.585 117.340 115.700 0.092 0.000 2.769 16 S HA 0.104 4.601 4.470 0.046 0.000 0.258 16 S C 0.747 175.415 174.600 0.113 0.000 1.080 16 S CA -0.071 58.179 58.200 0.084 0.000 0.943 16 S CB 1.419 64.669 63.200 0.084 0.000 0.893 16 S HN 0.101 8.454 8.310 0.148 0.046 0.490 17 Y N 1.991 122.287 120.300 -0.006 0.000 2.421 17 Y HA -0.098 4.464 4.550 0.021 0.000 0.292 17 Y C -1.573 174.268 175.900 -0.099 0.000 1.136 17 Y CA 0.098 58.190 58.100 -0.013 0.000 1.255 17 Y CB -0.120 38.353 38.460 0.021 0.000 0.991 17 Y HN -0.237 8.251 8.280 0.347 0.000 0.552 18 c N -1.646 116.719 118.600 -0.391 0.000 3.086 18 c HA 0.165 4.488 4.570 -0.410 0.000 0.311 18 c C -2.610 171.326 174.090 -0.257 0.000 1.260 18 c CA -2.649 53.406 56.329 -0.456 0.000 1.426 18 c CB 1.998 44.072 42.510 -0.727 0.000 1.826 18 c HN -0.657 7.380 8.230 -0.219 0.061 0.474 19 P HA -0.018 4.341 4.420 -0.102 0.000 0.259 19 P C -0.372 176.846 177.300 -0.136 0.000 1.211 19 P CA 0.271 63.291 63.100 -0.133 0.000 0.810 19 P CB -0.198 31.436 31.700 -0.110 0.000 0.815 20 S N 3.394 119.029 115.700 -0.107 0.000 2.754 20 S HA -0.191 4.215 4.470 -0.107 0.000 0.223 20 S C 0.761 175.324 174.600 -0.061 0.000 0.951 20 S CA 0.668 58.816 58.200 -0.087 0.000 0.954 20 S CB -0.054 63.106 63.200 -0.067 0.000 0.780 20 S HN 0.096 8.352 8.310 -0.091 0.000 0.509 21 V N -4.512 115.367 119.914 -0.059 0.000 2.626 21 V HA -0.078 4.019 4.120 -0.039 0.000 0.252 21 V C 0.573 176.636 176.094 -0.052 0.000 1.067 21 V CA 1.414 63.685 62.300 -0.048 0.000 1.081 21 V CB -0.303 31.495 31.823 -0.041 0.000 0.686 21 V HN -0.475 7.559 8.190 -0.070 0.115 0.468 22 c N -0.081 118.477 118.600 -0.069 0.000 2.511 22 c HA -0.131 4.406 4.570 -0.055 0.000 0.277 22 c C 0.117 174.168 174.090 -0.065 0.000 1.451 22 c CA 0.754 57.041 56.329 -0.070 0.000 1.735 22 c CB -2.363 40.090 42.510 -0.095 0.000 1.704 22 c HN -0.517 7.632 8.230 -0.083 0.031 0.571 23 A N 0.538 123.322 122.820 -0.060 0.000 2.507 23 A HA -0.131 4.153 4.320 -0.060 0.000 0.235 23 A C -1.191 176.375 177.584 -0.031 0.000 1.070 23 A CA 0.158 52.166 52.037 -0.048 0.000 0.768 23 A CB -0.187 18.790 19.000 -0.039 0.000 1.011 23 A HN -0.254 7.670 8.150 -0.063 0.188 0.502 24 P HA 0.245 4.651 4.420 -0.023 0.000 0.288 24 P C -0.930 176.367 177.300 -0.004 0.000 1.682 24 P CA -0.367 62.724 63.100 -0.014 0.000 1.270 24 P CB 0.831 32.530 31.700 -0.003 0.000 1.596 25 A N 0.551 123.361 122.820 -0.016 0.000 1.898 25 A HA -0.154 4.181 4.320 0.026 0.000 0.216 25 A C 0.339 177.910 177.584 -0.022 0.000 1.181 25 A CA 1.080 53.115 52.037 -0.004 0.000 0.620 25 A CB 0.182 19.175 19.000 -0.012 0.000 0.819 25 A HN 0.120 8.255 8.150 -0.026 0.000 0.442 26 c N -3.700 114.823 118.600 -0.129 0.000 3.873 26 c HA -0.274 4.085 4.570 -0.351 0.000 0.302 26 c C -1.023 172.814 174.090 -0.422 0.000 1.266 26 c CA -0.666 55.445 56.329 -0.364 0.000 2.185 26 c CB -3.125 39.105 42.510 -0.467 0.000 1.380 26 c HN 0.076 8.240 8.230 -0.110 0.000 0.623 27 A N 1.097 123.768 122.820 -0.247 0.000 2.309 27 A HA 0.231 4.533 4.320 -0.030 0.000 0.298 27 A C -1.299 176.201 177.584 -0.141 0.000 1.165 27 A CA -2.268 49.699 52.037 -0.116 0.000 0.821 27 A CB 0.727 19.685 19.000 -0.069 0.000 1.102 27 A HN -0.329 7.695 8.150 -0.210 0.000 0.500 28 P HA -0.318 4.004 4.420 -0.164 0.000 0.218 28 P C 0.253 177.560 177.300 0.011 0.000 1.147 28 P CA 2.802 65.920 63.100 0.030 0.000 0.827 28 P CB -0.012 31.832 31.700 0.240 0.000 0.778 29 V N -6.979 112.930 119.914 -0.008 0.000 2.379 29 V HA -0.255 3.879 4.120 0.023 0.000 0.245 29 V C 0.899 176.954 176.094 -0.064 0.000 1.044 29 V CA 2.436 64.728 62.300 -0.013 0.000 1.036 29 V CB -1.249 30.574 31.823 0.000 0.000 0.664 29 V HN -0.513 7.609 8.190 -0.014 0.060 0.453 30 c N -1.035 117.497 118.600 -0.113 0.000 2.450 30 c HA -0.246 4.263 4.570 -0.102 0.000 0.279 30 c C 1.664 175.622 174.090 -0.221 0.000 1.335 30 c CA 1.471 57.713 56.329 -0.144 0.000 1.749 30 c CB -2.291 40.131 42.510 -0.147 0.000 1.963 30 c HN -0.326 7.733 8.230 -0.123 0.096 0.501 31 c N -0.874 117.502 118.600 -0.374 0.000 2.476 31 c HA -0.160 4.131 4.570 -0.465 0.000 0.278 31 c C 0.523 174.314 174.090 -0.498 0.000 1.274 31 c CA 1.944 57.900 56.329 -0.621 0.000 1.713 31 c CB -0.183 41.618 42.510 -1.183 0.000 2.039 31 c HN -0.020 7.964 8.230 -0.338 0.043 0.484 32 Y N -1.212 119.084 120.300 -0.007 0.000 2.805 32 Y HA 0.417 4.972 4.550 0.008 0.000 0.339 32 Y C -2.220 173.681 175.900 0.001 0.000 1.012 32 Y CA -3.880 54.223 58.100 0.006 0.000 1.262 32 Y CB -0.846 37.626 38.460 0.020 0.000 1.100 32 Y HN -0.532 7.578 8.280 -0.283 0.000 0.559 33 P HA 0.000 4.445 4.420 0.041 0.000 0.216 33 P CA 0.000 63.132 63.100 0.053 0.000 0.800 33 P CB 0.000 31.715 31.700 0.024 0.000 0.726