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 1q71_1_A DATA FIRST_RESID 1 DATA SEQUENCE GGAGHVPEYF VGIGTPISFY G 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.132 3.960 0.286 0.000 0.244 1 G C 0.000 175.027 174.900 0.211 0.000 0.946 1 G CA 0.000 45.261 45.100 0.268 0.000 0.502 2 G N -1.124 107.796 108.800 0.200 0.000 2.552 2 G HA2 0.072 4.098 3.960 0.110 0.000 0.137 2 G HA3 0.072 4.127 3.960 0.159 0.000 0.137 2 G C -2.839 172.169 174.900 0.181 0.000 1.135 2 G CA 1.266 46.461 45.100 0.158 0.000 1.047 2 G HN -0.391 8.023 8.290 0.206 0.000 0.501 3 A N -0.972 121.932 122.820 0.140 0.000 2.520 3 A HA 0.647 5.125 4.320 0.264 0.000 0.298 3 A C -1.713 175.870 177.584 -0.002 0.000 1.051 3 A CA -0.640 51.460 52.037 0.104 0.000 0.690 3 A CB 2.262 21.264 19.000 0.004 0.000 1.281 3 A HN 0.260 8.465 8.150 0.092 0.000 0.402 4 G N -0.661 108.047 108.800 -0.153 0.000 2.609 4 G HA2 -0.072 3.681 3.960 -0.345 0.000 0.082 4 G HA3 -0.072 3.862 3.960 -0.015 0.016 0.082 4 G C -1.932 172.639 174.900 -0.549 0.000 1.075 4 G CA 0.627 45.576 45.100 -0.252 0.000 1.172 4 G HN -0.008 8.090 8.290 -0.321 0.000 0.532 5 H N -0.808 118.252 119.070 -0.017 0.000 2.657 5 H HA 0.244 4.714 4.556 -0.142 0.000 0.262 5 H C -1.004 174.506 175.328 0.304 0.000 0.965 5 H CA 0.377 56.441 56.048 0.027 0.000 1.184 5 H CB 1.992 31.768 29.762 0.023 0.000 1.443 5 H HN -0.077 8.152 8.280 0.245 0.198 0.462 6 V N 3.372 123.555 119.914 0.449 0.000 2.432 6 V HA 0.127 4.439 4.120 0.319 0.000 0.271 6 V C -1.961 174.334 176.094 0.335 0.000 1.046 6 V CA -2.208 60.311 62.300 0.365 0.000 0.945 6 V CB 1.030 33.024 31.823 0.285 0.000 0.992 6 V HN -0.315 8.012 8.190 0.402 0.104 0.471 7 P HA 0.112 4.096 4.420 -0.998 -0.163 0.271 7 P C -1.057 176.068 177.300 -0.292 0.000 1.216 7 P CA -0.497 62.308 63.100 -0.492 0.000 0.771 7 P CB 0.616 31.880 31.700 -0.727 0.000 0.864 8 E N 1.906 121.901 120.200 -0.341 0.000 2.062 8 E HA 0.006 4.247 4.350 -0.180 0.000 0.196 8 E C 0.110 176.536 176.600 -0.291 0.000 0.949 8 E CA 1.256 57.536 56.400 -0.199 0.000 0.889 8 E CB 1.349 31.075 29.700 0.043 0.000 0.928 8 E HN 0.525 8.465 8.360 -0.476 0.135 0.476 9 Y N -2.793 117.372 120.300 -0.225 0.000 2.387 9 Y HA 0.145 4.763 4.550 0.114 0.000 0.336 9 Y C -0.854 174.903 175.900 -0.238 0.000 1.067 9 Y CA -0.612 57.438 58.100 -0.084 0.000 1.114 9 Y CB 1.634 40.066 38.460 -0.048 0.000 1.208 9 Y HN -0.193 8.144 8.280 0.096 0.000 0.458 10 F N 0.371 120.343 119.950 0.037 0.000 2.522 10 F HA 0.271 4.857 4.527 -0.030 -0.077 0.324 10 F C 0.177 175.989 175.800 0.021 0.000 1.077 10 F CA -1.475 56.521 58.000 -0.007 0.000 0.944 10 F CB 2.945 41.922 39.000 -0.038 0.000 1.175 10 F HN -0.009 8.610 8.300 0.532 0.000 0.468 11 V N -0.576 119.443 119.914 0.174 0.000 3.665 11 V HA 0.305 4.486 4.120 0.101 0.000 0.279 11 V C 1.357 177.509 176.094 0.098 0.000 1.000 11 V CA -2.474 59.890 62.300 0.107 0.000 0.935 11 V CB 0.019 31.877 31.823 0.058 0.000 1.240 11 V HN 0.597 8.754 8.190 0.148 0.122 0.418 12 G N 0.646 109.482 108.800 0.061 0.000 2.440 12 G HA2 -0.159 3.825 3.960 0.040 0.000 0.218 12 G HA3 -0.159 3.821 3.960 0.033 0.000 0.218 12 G C 0.231 175.155 174.900 0.041 0.000 1.154 12 G CA 2.202 47.328 45.100 0.043 0.000 0.767 12 G HN 0.584 8.904 8.290 0.051 0.000 0.552 13 I N -2.788 117.811 120.570 0.047 0.000 3.780 13 I HA 0.278 4.467 4.170 0.032 0.000 0.312 13 I C 0.188 176.345 176.117 0.067 0.000 1.377 13 I CA -2.047 59.279 61.300 0.045 0.000 1.224 13 I CB -1.376 36.647 38.000 0.038 0.000 1.110 13 I HN -0.763 7.476 8.210 0.049 0.000 0.418 14 G N 1.361 110.213 108.800 0.087 0.000 2.296 14 G HA2 -0.344 3.702 3.960 0.142 0.000 0.282 14 G HA3 -0.344 3.659 3.960 0.070 0.000 0.282 14 G C -1.146 173.914 174.900 0.266 0.000 1.014 14 G CA 0.882 46.065 45.100 0.138 0.000 0.812 14 G HN -0.275 7.934 8.290 0.073 0.125 0.508 15 T N 1.048 115.716 114.554 0.190 0.000 2.749 15 T HA 0.256 4.683 4.350 0.129 0.000 0.287 15 T C -2.177 172.516 174.700 -0.011 0.000 0.970 15 T CA -2.486 59.679 62.100 0.109 0.000 0.980 15 T CB 1.031 69.931 68.868 0.054 0.000 0.924 15 T HN -0.488 7.807 8.240 0.146 0.032 0.456 16 P HA 0.457 4.700 4.420 -0.706 -0.246 0.287 16 P C -1.019 176.028 177.300 -0.422 0.000 1.294 16 P CA -0.502 62.189 63.100 -0.681 0.000 0.776 16 P CB 0.792 31.728 31.700 -1.273 0.000 0.889 17 I N 5.196 125.592 120.570 -0.290 0.000 3.531 17 I HA 0.135 4.255 4.170 -0.084 0.000 0.341 17 I C -1.280 174.769 176.117 -0.113 0.000 1.550 17 I CA -0.266 60.953 61.300 -0.135 0.000 1.087 17 I CB -0.463 37.503 38.000 -0.056 0.000 1.408 17 I HN 0.057 8.105 8.210 -0.270 0.000 0.484 18 S N -1.728 113.809 115.700 -0.271 0.000 2.608 18 S HA 0.195 4.817 4.470 0.093 -0.096 0.285 18 S C -1.655 172.738 174.600 -0.346 0.000 1.108 18 S CA -0.329 57.808 58.200 -0.105 0.000 0.858 18 S CB 2.048 65.256 63.200 0.014 0.000 1.077 18 S HN -0.596 7.278 8.310 -0.588 0.084 0.450 19 F N -0.702 119.260 119.950 0.021 0.000 2.814 19 F HA 0.554 5.262 4.527 0.019 -0.169 0.353 19 F C -1.386 174.515 175.800 0.168 0.000 1.177 19 F CA -0.903 57.126 58.000 0.047 0.000 1.036 19 F CB 3.619 42.621 39.000 0.004 0.000 1.455 19 F HN 0.712 9.092 8.300 0.332 0.119 0.520 20 Y N -0.332 120.110 120.300 0.236 0.000 2.886 20 Y HA 0.169 4.793 4.550 0.124 0.000 0.244 20 Y C -1.228 174.751 175.900 0.131 0.000 1.017 20 Y CA -0.705 57.481 58.100 0.144 0.000 1.389 20 Y CB 4.145 42.670 38.460 0.108 0.000 1.477 20 Y HN 0.348 8.930 8.280 0.503 0.000 0.466 21 G N 0.000 108.885 108.800 0.141 0.000 5.446 21 G HA2 0.000 nan 3.960 nan 0.000 0.244 21 G HA3 0.000 3.910 3.960 -0.083 0.000 0.244 21 G CA 0.000 45.129 45.100 0.049 0.000 0.502 21 G HN 0.000 8.491 8.290 0.335 0.000 0.925