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 1sp7_1_A DATA FIRST_RESID 1 DATA SEQUENCE PcPPVcVAQc VPTcPQYccP AKRK 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 P HA 0.000 4.491 4.420 0.118 0.000 0.216 1 P C 0.000 177.345 177.300 0.074 0.000 1.155 1 P CA 0.000 63.157 63.100 0.095 0.000 0.800 1 P CB 0.000 31.732 31.700 0.053 0.000 0.726 2 c N 1.865 120.504 118.600 0.066 0.000 2.325 2 c HA 0.205 4.774 4.570 -0.001 0.000 0.347 2 c C -0.928 173.168 174.090 0.011 0.000 1.263 2 c CA -1.830 54.514 56.329 0.025 0.000 1.806 2 c CB -1.493 41.035 42.510 0.031 0.000 2.405 2 c HN -0.048 8.230 8.230 0.079 0.000 0.537 3 P HA 0.309 4.731 4.420 0.002 0.000 0.277 3 P C -0.726 176.570 177.300 -0.006 0.000 1.240 3 P CA -1.709 61.389 63.100 -0.004 0.000 0.798 3 P CB -0.068 31.626 31.700 -0.009 0.000 0.979 4 P HA -0.234 4.185 4.420 -0.001 0.000 0.218 4 P C 1.103 178.399 177.300 -0.007 0.000 1.146 4 P CA 2.061 65.159 63.100 -0.003 0.000 0.813 4 P CB -0.154 31.545 31.700 -0.002 0.000 0.778 5 V N -6.731 113.176 119.914 -0.010 0.000 2.809 5 V HA -0.209 3.904 4.120 -0.010 0.000 0.256 5 V C 1.454 177.537 176.094 -0.018 0.000 1.080 5 V CA 2.694 64.987 62.300 -0.013 0.000 1.102 5 V CB -0.485 31.330 31.823 -0.014 0.000 0.705 5 V HN -0.046 8.104 8.190 -0.010 0.034 0.475 6 c N -0.260 118.327 118.600 -0.022 0.000 2.467 6 c HA 0.036 4.810 4.570 -0.035 -0.225 0.279 6 c C 2.479 176.556 174.090 -0.022 0.000 1.347 6 c CA 2.797 59.107 56.329 -0.031 0.000 1.748 6 c CB -1.301 41.181 42.510 -0.046 0.000 1.977 6 c HN -0.168 7.901 8.230 -0.020 0.149 0.501 7 V N -0.005 119.901 119.914 -0.013 0.000 2.358 7 V HA -0.372 3.744 4.120 -0.006 0.000 0.246 7 V C 1.735 177.826 176.094 -0.006 0.000 1.047 7 V CA 3.647 65.943 62.300 -0.006 0.000 1.035 7 V CB -0.251 31.572 31.823 -0.001 0.000 0.658 7 V HN -0.690 7.401 8.190 -0.012 0.092 0.452 8 A N -3.803 119.012 122.820 -0.007 0.000 2.081 8 A HA -0.001 4.316 4.320 -0.005 0.000 0.214 8 A C -0.463 177.116 177.584 -0.009 0.000 1.158 8 A CA 1.160 53.194 52.037 -0.007 0.000 0.724 8 A CB 0.993 19.990 19.000 -0.006 0.000 0.826 8 A HN -0.520 7.625 8.150 -0.008 0.000 0.463 9 Q N -3.759 116.034 119.800 -0.013 0.000 2.284 9 Q HA 0.226 4.559 4.340 -0.012 0.000 0.269 9 Q C -1.968 174.020 176.000 -0.020 0.000 1.026 9 Q CA -1.568 54.226 55.803 -0.014 0.000 0.831 9 Q CB 3.958 32.688 28.738 -0.013 0.000 1.322 9 Q HN -0.332 7.742 8.270 -0.014 0.187 0.419 10 c N 5.639 124.227 118.600 -0.020 0.000 2.615 10 c HA 0.030 4.580 4.570 -0.034 0.000 0.503 10 c C 0.352 174.425 174.090 -0.028 0.000 1.039 10 c CA -0.783 55.529 56.329 -0.027 0.000 1.226 10 c CB -2.799 39.697 42.510 -0.023 0.000 1.447 10 c HN 0.511 8.731 8.230 -0.016 0.000 0.572 11 V N 3.610 123.505 119.914 -0.031 0.000 3.083 11 V HA 0.433 4.540 4.120 -0.023 0.000 0.306 11 V C -0.493 175.580 176.094 -0.035 0.000 1.077 11 V CA -2.746 59.536 62.300 -0.028 0.000 1.073 11 V CB -0.263 31.544 31.823 -0.025 0.000 1.081 11 V HN -0.606 7.521 8.190 -0.033 0.043 0.474 12 P HA 0.028 4.429 4.420 -0.032 0.000 0.223 12 P C -0.059 177.219 177.300 -0.037 0.000 1.151 12 P CA 1.771 64.853 63.100 -0.030 0.000 0.787 12 P CB -0.042 31.645 31.700 -0.021 0.000 0.788 13 T N -5.800 108.732 114.554 -0.037 0.000 3.043 13 T HA -0.076 4.253 4.350 -0.036 0.000 0.263 13 T C 0.116 174.779 174.700 -0.061 0.000 1.094 13 T CA -0.029 62.047 62.100 -0.040 0.000 1.127 13 T CB -0.281 68.569 68.868 -0.030 0.000 0.905 13 T HN -0.343 7.840 8.240 -0.033 0.037 0.490 14 c N 4.526 123.083 118.600 -0.072 0.000 2.644 14 c HA 0.100 4.608 4.570 -0.104 0.000 0.417 14 c C -1.340 172.648 174.090 -0.169 0.000 1.304 14 c CA -1.019 55.245 56.329 -0.107 0.000 2.035 14 c CB 0.071 42.526 42.510 -0.092 0.000 2.673 14 c HN -0.532 7.519 8.230 -0.059 0.144 0.602 15 P HA 0.006 4.191 4.420 -0.392 0.000 0.271 15 P C 0.626 177.629 177.300 -0.494 0.000 1.220 15 P CA -0.251 62.533 63.100 -0.527 0.000 0.768 15 P CB 0.962 32.077 31.700 -0.976 0.000 0.848 16 Q N 4.811 124.409 119.800 -0.337 0.000 2.135 16 Q HA -0.351 3.919 4.340 -0.117 0.000 0.204 16 Q C 1.409 177.350 176.000 -0.097 0.000 0.981 16 Q CA 2.737 58.451 55.803 -0.149 0.000 0.856 16 Q CB -0.405 28.311 28.738 -0.038 0.000 0.902 16 Q HN 0.694 8.795 8.270 -0.282 0.000 0.425 17 Y N -8.713 111.587 120.300 -0.000 0.000 2.509 17 Y HA -0.088 4.462 4.550 -0.000 0.000 0.293 17 Y C -0.038 175.862 175.900 -0.000 0.000 1.133 17 Y CA 0.118 58.218 58.100 -0.000 0.000 1.283 17 Y CB -0.857 37.603 38.460 -0.000 0.000 1.001 17 Y HN -0.397 7.573 8.280 -0.488 0.017 0.555 18 c N -2.992 115.540 118.600 -0.113 0.000 2.735 18 c HA 0.038 4.656 4.570 0.081 0.000 0.271 18 c C -0.505 173.567 174.090 -0.030 0.000 1.281 18 c CA -0.392 55.921 56.329 -0.028 0.000 1.719 18 c CB -1.351 41.100 42.510 -0.097 0.000 2.024 18 c HN -0.622 7.189 8.230 -0.410 0.173 0.566 19 c N 3.790 122.358 118.600 -0.054 0.000 2.633 19 c HA 0.124 4.673 4.570 -0.036 0.000 0.415 19 c C -1.445 172.641 174.090 -0.006 0.000 1.393 19 c CA -2.055 54.254 56.329 -0.033 0.000 1.700 19 c CB -0.114 42.373 42.510 -0.038 0.000 2.541 19 c HN -0.667 7.400 8.230 -0.090 0.109 0.603 20 P HA 0.018 4.445 4.420 0.011 0.000 0.273 20 P C -1.549 175.753 177.300 0.003 0.000 1.428 20 P CA -0.530 62.572 63.100 0.004 0.000 0.995 20 P CB -0.302 31.400 31.700 0.003 0.000 1.286 21 A N 6.368 129.192 122.820 0.007 0.000 2.395 21 A HA 0.009 4.330 4.320 0.003 0.000 0.286 21 A C -0.159 177.429 177.584 0.006 0.000 1.193 21 A CA -0.472 51.569 52.037 0.006 0.000 0.852 21 A CB 0.425 19.430 19.000 0.009 0.000 1.118 21 A HN -0.011 8.146 8.150 0.012 0.000 0.524 22 K N 4.599 125.001 120.400 0.004 0.000 1.985 22 K HA -0.178 4.144 4.320 0.004 0.000 0.234 22 K C -0.519 176.083 176.600 0.004 0.000 1.140 22 K CA 0.821 57.110 56.287 0.003 0.000 1.141 22 K CB -0.765 31.736 32.500 0.002 0.000 1.165 22 K HN 0.506 8.757 8.250 0.002 0.000 0.301 23 R N 2.366 122.869 120.500 0.005 0.000 2.829 23 R HA 0.129 4.472 4.340 0.004 0.000 0.283 23 R C -2.216 174.087 176.300 0.006 0.000 1.013 23 R CA -0.075 56.028 56.100 0.005 0.000 0.848 23 R CB 2.094 32.397 30.300 0.005 0.000 1.291 23 R HN 0.026 8.281 8.270 0.006 0.018 0.496 24 K N 0.000 120.403 120.400 0.005 0.000 2.780 24 K HA 0.000 4.324 4.320 0.007 0.000 0.191 24 K CA 0.000 56.290 56.287 0.006 0.000 0.838 24 K CB 0.000 32.503 32.500 0.005 0.000 1.064 24 K HN 0.000 8.253 8.250 0.005 0.000 0.543