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 1t1q_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSD LXEALYLVCG ERGFFYTKPT 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 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 1 F C 0.000 175.799 175.800 -0.001 0.000 0.967 1 F CA 0.000 57.998 58.000 -0.002 0.000 1.383 1 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 2 V N 4.867 124.497 119.914 -0.474 0.000 2.539 2 V HA -0.132 3.440 4.120 -0.913 0.000 0.300 2 V C -0.871 175.049 176.094 -0.290 0.000 1.019 2 V CA 0.121 62.102 62.300 -0.531 0.000 1.160 2 V CB 0.394 32.103 31.823 -0.190 0.000 0.901 2 V HN -0.075 8.129 8.190 0.024 0.000 0.481 3 N N 8.309 126.837 118.700 -0.287 0.000 3.254 3 N HA -0.050 4.620 4.740 -0.116 0.000 0.308 3 N C -1.438 174.050 175.510 -0.037 0.000 1.281 3 N CA -0.667 52.297 53.050 -0.142 0.000 1.212 3 N CB -1.456 36.943 38.487 -0.148 0.000 1.478 3 N HN 0.377 8.528 8.380 -0.381 0.000 0.548 4 Q N 1.350 121.139 119.800 -0.018 0.000 2.368 4 Q HA 0.066 4.467 4.340 0.101 0.000 0.256 4 Q C -0.956 175.095 176.000 0.085 0.000 0.980 4 Q CA -0.780 55.046 55.803 0.040 0.000 0.887 4 Q CB 0.805 29.520 28.738 -0.037 0.000 1.221 4 Q HN -0.428 7.737 8.270 -0.057 0.071 0.458 5 H N 4.114 123.144 119.070 -0.067 0.000 2.459 5 H HA 0.278 4.799 4.556 -0.057 0.000 0.332 5 H C -1.542 173.750 175.328 -0.060 0.000 1.094 5 H CA -1.196 54.817 56.048 -0.058 0.000 1.224 5 H CB -0.021 29.712 29.762 -0.048 0.000 1.449 5 H HN 0.267 8.972 8.280 0.708 0.000 0.484 6 L N 2.175 123.295 121.223 -0.172 0.000 2.556 6 L HA 0.310 4.465 4.340 -0.308 0.000 0.257 6 L C -1.039 175.746 176.870 -0.142 0.000 0.955 6 L CA -0.648 54.056 54.840 -0.227 0.000 0.850 6 L CB 1.596 43.521 42.059 -0.222 0.000 1.398 6 L HN 0.050 8.240 8.230 -0.067 0.000 0.412 7 C N -2.271 116.947 119.300 -0.136 0.000 3.235 7 C HA 0.393 4.784 4.460 -0.114 0.000 0.351 7 C C 0.385 175.292 174.990 -0.138 0.000 1.520 7 C CA -1.738 57.215 59.018 -0.108 0.000 1.474 7 C CB 3.055 30.767 27.740 -0.048 0.000 2.019 7 C HN 0.298 8.439 8.230 -0.149 0.000 0.446 8 G N -0.065 108.659 108.800 -0.125 0.000 2.596 8 G HA2 -0.445 3.461 3.960 -0.089 0.000 0.334 8 G HA3 -0.445 3.488 3.960 -0.045 0.000 0.334 8 G C 0.909 175.680 174.900 -0.215 0.000 1.351 8 G CA 1.647 46.674 45.100 -0.122 0.000 0.965 8 G HN 0.198 8.442 8.290 -0.076 0.000 0.533 9 S N 2.602 118.237 115.700 -0.109 0.000 2.389 9 S HA -0.439 3.984 4.470 -0.079 0.000 0.231 9 S C 2.132 176.647 174.600 -0.141 0.000 1.052 9 S CA 3.643 61.789 58.200 -0.091 0.000 1.053 9 S CB -0.578 62.605 63.200 -0.029 0.000 0.886 9 S HN 0.187 8.468 8.310 -0.048 0.000 0.456 10 D N 3.304 123.620 120.400 -0.140 0.000 2.254 10 D HA -0.260 4.295 4.640 -0.141 0.000 0.201 10 D C 0.787 176.965 176.300 -0.204 0.000 0.998 10 D CA 2.480 56.384 54.000 -0.160 0.000 0.885 10 D CB 0.093 40.794 40.800 -0.165 0.000 0.915 10 D HN -0.458 7.839 8.370 -0.118 0.003 0.460 14 A N 2.503 125.210 122.820 -0.188 0.000 1.927 14 A HA -0.405 3.839 4.320 -0.126 0.000 0.220 14 A C 1.411 178.851 177.584 -0.240 0.000 1.185 14 A CA 3.320 55.253 52.037 -0.174 0.000 0.639 14 A CB 0.015 18.917 19.000 -0.163 0.000 0.820 14 A HN -0.237 7.799 8.150 -0.189 0.000 0.451 15 L N -3.452 117.529 121.223 -0.403 0.000 2.012 15 L HA -0.461 3.631 4.340 -0.413 0.000 0.210 15 L C 2.216 178.675 176.870 -0.684 0.000 1.073 15 L CA 3.549 58.007 54.840 -0.636 0.000 0.748 15 L CB -0.501 40.869 42.059 -1.148 0.000 0.891 15 L HN 0.101 8.087 8.230 -0.408 0.000 0.431 16 Y N -2.584 117.304 120.300 -0.686 0.000 2.314 16 Y HA -0.314 4.068 4.550 -0.279 0.000 0.293 16 Y C 1.679 177.478 175.900 -0.169 0.000 1.129 16 Y CA 3.154 61.036 58.100 -0.364 0.000 1.201 16 Y CB 0.042 38.350 38.460 -0.253 0.000 0.999 16 Y HN -0.528 7.318 8.280 -0.547 0.105 0.541 17 L N -4.687 116.535 121.223 -0.002 0.000 2.477 17 L HA -0.128 4.229 4.340 0.028 0.000 0.220 17 L C 1.583 178.440 176.870 -0.022 0.000 1.106 17 L CA 0.806 55.644 54.840 -0.003 0.000 0.851 17 L CB -0.520 41.522 42.059 -0.029 0.000 0.994 17 L HN 0.385 8.340 8.230 -0.069 0.233 0.462 18 V N -0.456 119.420 119.914 -0.063 0.000 2.379 18 V HA -0.202 3.900 4.120 -0.031 0.000 0.243 18 V C 0.579 176.661 176.094 -0.021 0.000 1.035 18 V CA 3.917 66.186 62.300 -0.051 0.000 1.035 18 V CB 0.694 32.463 31.823 -0.089 0.000 0.673 18 V HN 0.470 8.346 8.190 -0.114 0.245 0.457 19 C N -4.236 115.052 119.300 -0.020 0.000 3.030 19 C HA 0.347 4.823 4.460 0.026 0.000 0.232 19 C C 0.639 175.671 174.990 0.070 0.000 2.248 19 C CA 0.831 59.865 59.018 0.027 0.000 1.528 19 C CB 2.026 29.789 27.740 0.038 0.000 1.255 19 C HN -0.186 8.006 8.230 -0.064 0.000 0.775 20 G N -0.239 108.631 108.800 0.116 0.000 3.597 20 G HA2 -0.320 3.821 3.960 0.301 0.000 0.256 20 G HA3 -0.320 3.741 3.960 0.168 0.000 0.256 20 G C 0.806 175.805 174.900 0.165 0.000 1.792 20 G CA 0.721 45.937 45.100 0.193 0.000 1.219 20 G HN -0.051 8.309 8.290 0.116 0.000 0.577 21 E N 2.889 123.159 120.200 0.117 0.000 2.268 21 E HA -0.222 4.183 4.350 0.091 0.000 0.195 21 E C 1.132 177.771 176.600 0.065 0.000 0.995 21 E CA 1.402 57.853 56.400 0.085 0.000 0.836 21 E CB -0.733 29.006 29.700 0.065 0.000 0.763 21 E HN 0.251 8.674 8.360 0.105 0.000 0.491 22 R N -1.015 119.526 120.500 0.068 0.000 2.120 22 R HA -0.117 4.251 4.340 0.047 0.000 0.234 22 R C 0.021 176.353 176.300 0.054 0.000 1.123 22 R CA 0.639 56.773 56.100 0.057 0.000 0.975 22 R CB 0.172 30.506 30.300 0.057 0.000 0.866 22 R HN -0.261 8.016 8.270 0.077 0.039 0.446 23 G N -0.897 107.939 108.800 0.060 0.000 2.784 23 G HA2 -0.276 3.618 3.960 -0.110 0.000 0.686 23 G HA3 -0.276 3.676 3.960 -0.015 0.000 0.686 23 G C -1.870 173.050 174.900 0.034 0.000 1.156 23 G CA -0.558 44.532 45.100 -0.016 0.000 0.757 23 G HN -0.675 7.658 8.290 0.097 0.015 0.642 24 F N -0.077 119.805 119.950 -0.114 0.000 2.588 24 F HA 0.400 4.773 4.527 -0.257 0.000 0.318 24 F C -1.819 173.894 175.800 -0.146 0.000 1.155 24 F CA -1.968 55.900 58.000 -0.219 0.000 0.967 24 F CB 1.697 40.512 39.000 -0.308 0.000 1.236 24 F HN -0.456 7.409 8.300 -0.725 0.000 0.455 25 F N 3.960 123.945 119.950 0.058 0.000 2.415 25 F HA 0.335 4.805 4.527 -0.095 0.000 0.348 25 F C -1.223 174.706 175.800 0.216 0.000 1.119 25 F CA -1.605 56.412 58.000 0.029 0.000 1.069 25 F CB 0.766 39.762 39.000 -0.008 0.000 1.124 25 F HN -0.107 7.724 8.300 -0.783 0.000 0.472 26 Y N 8.927 129.339 120.300 0.186 0.000 2.593 26 Y HA 0.137 4.738 4.550 0.085 0.000 0.331 26 Y C -1.160 174.841 175.900 0.168 0.000 0.986 26 Y CA -1.819 56.371 58.100 0.152 0.000 1.262 26 Y CB 0.011 38.568 38.460 0.161 0.000 1.098 26 Y HN 0.282 8.759 8.280 0.329 0.000 0.506 27 T N 5.312 119.857 114.554 -0.014 0.000 2.856 27 T HA -0.132 4.131 4.350 -0.144 0.000 0.306 27 T C -0.499 173.865 174.700 -0.560 0.000 1.062 27 T CA 0.414 62.405 62.100 -0.182 0.000 1.083 27 T CB 0.710 69.592 68.868 0.024 0.000 0.984 27 T HN 0.050 8.453 8.240 0.271 0.000 0.542 28 K N 2.566 122.742 120.400 -0.373 0.000 7.036 28 K HA -0.231 3.977 4.320 -0.187 0.000 0.759 28 K C -2.118 174.156 176.600 -0.543 0.000 2.417 28 K CA 0.573 56.665 56.287 -0.324 0.000 1.750 28 K CB -0.299 32.102 32.500 -0.166 0.000 1.984 28 K HN 0.265 8.375 8.250 -0.234 0.000 0.300 29 P HA -0.013 4.351 4.420 -0.094 0.000 0.207 29 P C -1.017 176.344 177.300 0.101 0.000 1.212 29 P CA 1.703 64.758 63.100 -0.076 0.000 0.914 29 P CB 0.700 32.387 31.700 -0.021 0.000 0.750 30 T N 0.000 114.594 114.554 0.067 0.000 3.816 30 T HA 0.000 4.430 4.350 0.133 0.000 0.228 30 T CA 0.000 62.154 62.100 0.091 0.000 1.349 30 T CB 0.000 68.918 68.868 0.083 0.000 0.612 30 T HN 0.000 8.257 8.240 0.028 0.000 0.658