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 1g7b_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPK 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 4.533 4.527 0.010 0.000 0.279 1 F C 0.000 175.808 175.800 0.014 0.000 0.967 1 F CA 0.000 58.007 58.000 0.011 0.000 1.383 1 F CB 0.000 39.008 39.000 0.014 0.000 1.145 2 V N 3.357 123.398 119.914 0.212 0.000 2.607 2 V HA 0.100 4.273 4.120 0.088 0.000 0.289 2 V C -0.365 175.807 176.094 0.129 0.000 1.053 2 V CA -0.325 62.050 62.300 0.125 0.000 0.996 2 V CB 0.575 32.451 31.823 0.088 0.000 0.995 2 V HN 0.022 8.372 8.190 0.266 0.000 0.476 3 N N 5.396 124.157 118.700 0.102 0.000 2.399 3 N HA -0.028 4.777 4.740 0.108 0.000 0.259 3 N C 0.412 175.992 175.510 0.116 0.000 1.160 3 N CA -0.063 53.052 53.050 0.108 0.000 0.946 3 N CB 0.763 39.311 38.487 0.101 0.000 1.156 3 N HN 0.254 8.685 8.380 0.085 0.000 0.489 4 Q N 7.284 127.159 119.800 0.124 0.000 2.124 4 Q HA -0.394 4.015 4.340 0.116 0.000 0.202 4 Q C 1.491 177.582 176.000 0.152 0.000 0.977 4 Q CA 3.126 59.007 55.803 0.130 0.000 0.850 4 Q CB 0.149 28.959 28.738 0.121 0.000 0.901 4 Q HN 0.725 9.065 8.270 0.117 0.000 0.429 5 H N 0.735 119.854 119.070 0.083 0.000 2.326 5 H HA -0.250 4.364 4.556 0.095 0.000 0.301 5 H C 2.227 177.602 175.328 0.080 0.000 1.081 5 H CA 3.505 59.601 56.048 0.080 0.000 1.334 5 H CB 0.097 29.895 29.762 0.060 0.000 1.385 5 H HN -0.487 8.058 8.280 0.254 -0.112 0.504 6 L N -1.663 119.601 121.223 0.068 0.000 2.093 6 L HA -0.344 3.985 4.340 -0.018 0.000 0.208 6 L C 1.790 178.729 176.870 0.115 0.000 1.085 6 L CA 2.836 57.715 54.840 0.066 0.000 0.755 6 L CB -0.226 41.912 42.059 0.132 0.000 0.904 6 L HN -0.286 8.383 8.230 0.169 -0.337 0.435 7 C N 0.680 120.034 119.300 0.090 0.000 2.413 7 C HA -0.410 4.102 4.460 0.088 0.000 0.276 7 C C 1.940 176.968 174.990 0.063 0.000 1.236 7 C CA 3.442 62.511 59.018 0.085 0.000 1.735 7 C CB -1.819 25.966 27.740 0.074 0.000 2.031 7 C HN 0.299 8.582 8.230 0.088 0.000 0.474 8 G N -1.045 107.772 108.800 0.030 0.000 2.422 8 G HA2 -0.405 3.573 3.960 0.031 0.000 0.218 8 G HA3 -0.405 3.581 3.960 0.043 0.000 0.218 8 G C 0.884 175.657 174.900 -0.211 0.000 1.146 8 G CA 2.338 47.420 45.100 -0.030 0.000 0.769 8 G HN 0.394 8.603 8.290 0.039 0.103 0.547 9 S N 1.547 117.117 115.700 -0.216 0.000 2.370 9 S HA -0.328 3.964 4.470 -0.296 0.000 0.226 9 S C 2.107 176.556 174.600 -0.252 0.000 1.033 9 S CA 3.380 61.416 58.200 -0.273 0.000 1.011 9 S CB -0.039 62.979 63.200 -0.303 0.000 0.852 9 S HN -0.575 7.611 8.310 -0.207 0.000 0.457 10 H N 0.952 119.945 119.070 -0.127 0.000 2.395 10 H HA -0.148 4.359 4.556 -0.083 0.000 0.299 10 H C 2.609 177.871 175.328 -0.109 0.000 1.070 10 H CA 3.713 59.705 56.048 -0.093 0.000 1.356 10 H CB 0.347 30.073 29.762 -0.060 0.000 1.401 10 H HN -0.522 7.770 8.280 0.033 0.008 0.524 11 L N -1.375 119.840 121.223 -0.012 0.000 2.046 11 L HA -0.343 3.970 4.340 -0.044 0.000 0.208 11 L C 2.135 178.886 176.870 -0.199 0.000 1.077 11 L CA 3.451 58.244 54.840 -0.079 0.000 0.747 11 L CB -0.085 41.949 42.059 -0.043 0.000 0.896 11 L HN 0.228 8.384 8.230 0.003 0.076 0.432 12 V N -6.061 113.681 119.914 -0.287 0.000 2.515 12 V HA -0.490 3.357 4.120 -0.455 0.000 0.250 12 V C 1.555 177.558 176.094 -0.151 0.000 1.058 12 V CA 4.367 66.487 62.300 -0.299 0.000 1.064 12 V CB -0.539 31.132 31.823 -0.253 0.000 0.675 12 V HN 0.049 8.053 8.190 -0.310 0.000 0.461 13 E N 0.691 120.829 120.200 -0.104 0.000 2.106 13 E HA -0.335 4.033 4.350 0.031 0.000 0.192 13 E C 1.926 178.537 176.600 0.017 0.000 0.984 13 E CA 3.030 59.418 56.400 -0.021 0.000 0.806 13 E CB -0.548 29.113 29.700 -0.065 0.000 0.750 13 E HN -0.644 7.633 8.360 -0.138 0.000 0.458 14 A N -0.057 122.736 122.820 -0.046 0.000 1.898 14 A HA -0.180 4.135 4.320 -0.008 0.000 0.216 14 A C 2.054 179.564 177.584 -0.122 0.000 1.181 14 A CA 3.118 55.125 52.037 -0.050 0.000 0.620 14 A CB -0.662 18.310 19.000 -0.046 0.000 0.819 14 A HN -0.196 7.823 8.150 -0.068 0.090 0.442 15 L N -1.908 119.147 121.223 -0.281 0.000 2.083 15 L HA -0.368 3.773 4.340 -0.331 0.000 0.209 15 L C 2.155 178.827 176.870 -0.330 0.000 1.083 15 L CA 2.872 57.408 54.840 -0.506 0.000 0.752 15 L CB -0.528 40.807 42.059 -1.206 0.000 0.899 15 L HN 0.175 8.141 8.230 -0.312 0.077 0.433 16 Y N 0.434 120.618 120.300 -0.193 0.000 2.114 16 Y HA -0.457 4.306 4.550 0.354 0.000 0.282 16 Y C 1.684 177.612 175.900 0.046 0.000 1.165 16 Y CA 3.686 61.853 58.100 0.112 0.000 1.148 16 Y CB -0.235 38.288 38.460 0.106 0.000 0.972 16 Y HN -0.273 7.897 8.280 -0.051 0.079 0.504 17 L N -3.523 117.630 121.223 -0.117 0.000 2.056 17 L HA -0.392 3.768 4.340 -0.301 0.000 0.207 17 L C 1.888 178.665 176.870 -0.155 0.000 1.078 17 L CA 2.693 57.435 54.840 -0.164 0.000 0.749 17 L CB 0.105 42.162 42.059 -0.004 0.000 0.901 17 L HN -0.701 7.559 8.230 0.057 0.004 0.433 18 V N -2.483 117.364 119.914 -0.112 0.000 2.358 18 V HA -0.452 3.628 4.120 -0.067 0.000 0.246 18 V C 1.908 177.957 176.094 -0.074 0.000 1.047 18 V CA 4.052 66.302 62.300 -0.083 0.000 1.035 18 V CB 0.335 32.114 31.823 -0.074 0.000 0.658 18 V HN -0.243 7.882 8.190 -0.108 0.000 0.452 19 C N -2.932 116.325 119.300 -0.070 0.000 2.485 19 C HA -0.104 4.361 4.460 0.008 0.000 0.277 19 C C 1.052 176.022 174.990 -0.033 0.000 1.376 19 C CA 1.444 60.462 59.018 0.001 0.000 1.759 19 C CB -1.766 26.054 27.740 0.134 0.000 1.970 19 C HN 0.093 8.157 8.230 -0.099 0.107 0.509 20 G N -0.127 108.586 108.800 -0.144 0.000 2.614 20 G HA2 -0.488 3.270 3.960 -0.336 0.000 0.303 20 G HA3 -0.488 3.395 3.960 -0.129 0.000 0.303 20 G C 0.312 175.164 174.900 -0.081 0.000 1.270 20 G CA 1.895 46.890 45.100 -0.176 0.000 0.988 20 G HN -0.421 7.732 8.290 -0.228 0.000 0.551 21 E N 3.846 124.019 120.200 -0.045 0.000 2.333 21 E HA -0.259 4.088 4.350 -0.005 0.000 0.198 21 E C 1.101 177.709 176.600 0.013 0.000 1.007 21 E CA 1.676 58.070 56.400 -0.009 0.000 0.845 21 E CB -0.875 28.822 29.700 -0.005 0.000 0.766 21 E HN 0.433 8.763 8.360 -0.051 0.000 0.507 22 R N -1.036 119.479 120.500 0.025 0.000 2.148 22 R HA -0.175 4.190 4.340 0.043 0.000 0.223 22 R C 0.758 177.104 176.300 0.076 0.000 1.088 22 R CA 0.620 56.750 56.100 0.051 0.000 0.985 22 R CB 0.426 30.762 30.300 0.060 0.000 0.880 22 R HN -0.507 7.716 8.270 0.012 0.054 0.451 23 G N -0.787 108.071 108.800 0.096 0.000 2.750 23 G HA2 -0.289 3.745 3.960 0.124 0.000 0.228 23 G HA3 -0.289 3.666 3.960 -0.008 0.000 0.228 23 G C -2.190 172.863 174.900 0.257 0.000 1.367 23 G CA -0.210 44.947 45.100 0.095 0.000 0.871 23 G HN -0.467 7.738 8.290 0.082 0.134 0.560 24 F N -5.123 114.869 119.950 0.071 0.000 2.770 24 F HA 0.275 4.924 4.527 0.203 0.000 0.313 24 F C -2.073 173.808 175.800 0.136 0.000 1.154 24 F CA -0.972 57.116 58.000 0.146 0.000 0.923 24 F CB 0.712 39.788 39.000 0.127 0.000 1.301 24 F HN -0.439 7.618 8.300 -0.405 0.000 0.449 25 F N 1.520 121.611 119.950 0.236 0.000 2.421 25 F HA 0.286 4.845 4.527 0.053 0.000 0.337 25 F C -0.833 175.203 175.800 0.394 0.000 1.105 25 F CA -0.941 57.162 58.000 0.172 0.000 1.049 25 F CB 1.568 40.627 39.000 0.098 0.000 1.139 25 F HN -0.061 8.639 8.300 0.667 0.000 0.479 26 Y N 6.736 127.241 120.300 0.341 0.000 2.356 26 Y HA 0.142 4.877 4.550 0.309 0.000 0.334 26 Y C -1.170 174.858 175.900 0.213 0.000 0.958 26 Y CA -0.892 57.392 58.100 0.305 0.000 1.196 26 Y CB 1.012 39.654 38.460 0.303 0.000 1.137 26 Y HN 0.149 8.631 8.280 0.338 0.000 0.485 27 T N 5.885 120.281 114.554 -0.264 0.000 3.150 27 T HA 0.439 4.654 4.350 -0.225 0.000 0.383 27 T C -1.042 173.411 174.700 -0.411 0.000 1.313 27 T CA -2.644 59.301 62.100 -0.257 0.000 1.235 27 T CB 0.059 68.902 68.868 -0.041 0.000 1.088 27 T HN 0.073 8.236 8.240 -0.128 0.000 0.556 28 P HA -0.156 4.044 4.420 -0.366 0.000 0.217 28 P C -0.492 176.721 177.300 -0.144 0.000 1.150 28 P CA 1.096 63.962 63.100 -0.389 0.000 0.832 28 P CB 0.314 31.831 31.700 -0.304 0.000 0.787 29 K N 0.000 120.336 120.400 -0.107 0.000 0.000 29 K HA 0.000 4.299 4.320 -0.034 0.000 0.000 29 K CA 0.000 56.258 56.287 -0.049 0.000 0.000 29 K CB 0.000 32.483 32.500 -0.028 0.000 0.000 29 K HN 0.000 8.174 8.250 -0.127 0.000 0.000