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 1eq8_1_E DATA FIRST_RESID 1 DATA SEQUENCE EKMSTAISVL LAQAVFLLLT SQR 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 E HA 0.000 4.350 4.350 0.000 0.000 0.291 1 E C 0.000 176.600 176.600 -0.000 0.000 1.382 1 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 1 E CB 0.000 29.700 29.700 0.000 0.000 0.812 2 K N 0.737 121.136 120.400 -0.001 0.000 1.985 2 K HA -0.165 4.154 4.320 -0.002 0.000 0.210 2 K C 2.376 178.975 176.600 -0.001 0.000 1.047 2 K CA 2.693 58.979 56.287 -0.002 0.000 0.932 2 K CB -0.428 32.071 32.500 -0.002 0.000 0.716 2 K HN -0.024 8.225 8.250 -0.001 0.000 0.439 3 M N -1.230 118.369 119.600 -0.001 0.000 2.358 3 M HA -0.086 4.393 4.480 -0.001 0.000 0.264 3 M C 1.710 178.010 176.300 -0.000 0.000 1.064 3 M CA 1.761 57.060 55.300 -0.001 0.000 1.093 3 M CB -0.597 32.002 32.600 -0.001 0.000 1.401 3 M HN -0.239 8.051 8.290 -0.001 0.000 0.440 4 S N -1.574 114.126 115.700 0.000 0.000 2.387 4 S HA -0.184 4.287 4.470 0.001 0.000 0.226 4 S C 1.654 176.255 174.600 0.001 0.000 1.026 4 S CA 3.679 61.880 58.200 0.001 0.000 0.972 4 S CB -0.618 62.583 63.200 0.001 0.000 0.814 4 S HN 0.020 8.180 8.310 -0.000 0.150 0.477 5 T N -0.197 114.357 114.554 0.000 0.000 3.067 5 T HA -0.154 4.197 4.350 0.001 0.000 0.261 5 T C 1.597 176.296 174.700 -0.001 0.000 1.110 5 T CA 2.560 64.660 62.100 0.000 0.000 1.113 5 T CB -0.013 68.855 68.868 -0.001 0.000 0.917 5 T HN -0.111 8.034 8.240 -0.000 0.095 0.499 6 A N 1.478 124.297 122.820 -0.001 0.000 1.975 6 A HA -0.016 4.301 4.320 -0.004 0.000 0.215 6 A C 1.490 179.074 177.584 -0.001 0.000 1.170 6 A CA 2.520 54.556 52.037 -0.002 0.000 0.656 6 A CB -0.528 18.470 19.000 -0.003 0.000 0.821 6 A HN -0.241 7.753 8.150 -0.001 0.155 0.449 7 I N -4.310 116.260 120.570 0.001 0.000 2.333 7 I HA -0.417 3.755 4.170 0.003 0.000 0.246 7 I C 1.346 177.465 176.117 0.005 0.000 1.106 7 I CA 3.255 64.557 61.300 0.003 0.000 1.411 7 I CB -0.352 37.650 38.000 0.003 0.000 1.082 7 I HN -0.379 7.720 8.210 0.001 0.112 0.420 8 S N 0.415 116.118 115.700 0.005 0.000 2.383 8 S HA -0.297 4.179 4.470 0.009 0.000 0.227 8 S C 2.235 176.840 174.600 0.009 0.000 1.026 8 S CA 3.321 61.525 58.200 0.007 0.000 0.981 8 S CB -0.108 63.096 63.200 0.007 0.000 0.818 8 S HN -0.568 7.744 8.310 0.003 0.000 0.472 9 V N 2.486 122.403 119.914 0.004 0.000 2.295 9 V HA -0.522 3.601 4.120 0.005 0.000 0.246 9 V C 1.221 177.318 176.094 0.005 0.000 1.049 9 V CA 3.908 66.210 62.300 0.002 0.000 1.024 9 V CB -0.080 31.739 31.823 -0.006 0.000 0.648 9 V HN -0.625 7.553 8.190 0.002 0.013 0.447 10 L N -1.280 119.946 121.223 0.005 0.000 1.971 10 L HA -0.469 3.874 4.340 0.005 0.000 0.215 10 L C 2.389 179.270 176.870 0.017 0.000 1.072 10 L CA 3.169 58.014 54.840 0.008 0.000 0.758 10 L CB -0.612 41.450 42.059 0.006 0.000 0.889 10 L HN -0.754 7.478 8.230 0.003 0.000 0.433 11 L N -3.216 118.017 121.223 0.018 0.000 2.127 11 L HA -0.391 3.964 4.340 0.025 0.000 0.211 11 L C 2.290 179.182 176.870 0.036 0.000 1.089 11 L CA 2.192 57.047 54.840 0.024 0.000 0.757 11 L CB -2.218 39.852 42.059 0.019 0.000 0.899 11 L HN -0.634 7.604 8.230 0.013 0.000 0.434 12 A N -0.078 122.763 122.820 0.034 0.000 1.859 12 A HA -0.524 3.830 4.320 0.057 0.000 0.217 12 A C 2.173 179.807 177.584 0.083 0.000 1.198 12 A CA 3.446 55.514 52.037 0.051 0.000 0.629 12 A CB -0.818 18.203 19.000 0.036 0.000 0.830 12 A HN 0.144 8.175 8.150 0.024 0.133 0.446 13 Q N -2.107 117.729 119.800 0.060 0.000 2.181 13 Q HA -0.359 4.062 4.340 0.135 0.000 0.205 13 Q C 2.426 178.498 176.000 0.121 0.000 0.980 13 Q CA 2.525 58.381 55.803 0.088 0.000 0.862 13 Q CB -0.526 28.226 28.738 0.023 0.000 0.905 13 Q HN -0.287 8.001 8.270 0.031 0.000 0.429 14 A N -0.435 122.431 122.820 0.077 0.000 1.940 14 A HA -0.228 4.129 4.320 0.062 0.000 0.219 14 A C 2.433 180.058 177.584 0.068 0.000 1.176 14 A CA 2.979 55.054 52.037 0.062 0.000 0.631 14 A CB -0.760 18.263 19.000 0.038 0.000 0.814 14 A HN -0.297 7.766 8.150 0.057 0.121 0.446 15 V N -1.974 117.987 119.914 0.078 0.000 2.591 15 V HA -0.432 3.706 4.120 0.029 0.000 0.249 15 V C 1.167 177.300 176.094 0.066 0.000 1.053 15 V CA 3.381 65.716 62.300 0.057 0.000 1.068 15 V CB -0.020 31.833 31.823 0.050 0.000 0.689 15 V HN -0.378 7.738 8.190 0.083 0.124 0.462 16 F N 1.855 121.805 119.950 -0.000 0.000 2.046 16 F HA -0.464 4.063 4.527 -0.000 0.000 0.297 16 F C 1.388 177.188 175.800 -0.000 0.000 1.123 16 F CA 4.783 62.783 58.000 -0.000 0.000 1.199 16 F CB 0.362 39.362 39.000 -0.000 0.000 0.972 16 F HN -0.364 7.966 8.300 0.238 0.114 0.474 17 L N -4.223 117.106 121.223 0.176 0.000 2.263 17 L HA -0.365 4.026 4.340 0.085 0.000 0.216 17 L C 2.145 179.002 176.870 -0.022 0.000 1.111 17 L CA 2.461 57.347 54.840 0.077 0.000 0.773 17 L CB -0.876 41.239 42.059 0.093 0.000 0.906 17 L HN -0.169 8.222 8.230 0.268 0.000 0.439 18 L N 0.486 121.690 121.223 -0.032 0.000 2.005 18 L HA -0.228 4.093 4.340 -0.031 0.000 0.207 18 L C 1.574 178.387 176.870 -0.096 0.000 1.072 18 L CA 2.945 57.757 54.840 -0.048 0.000 0.744 18 L CB 0.056 42.100 42.059 -0.025 0.000 0.895 18 L HN -0.746 7.376 8.230 0.003 0.110 0.433 19 L N -4.824 116.300 121.223 -0.166 0.000 2.191 19 L HA -0.278 3.983 4.340 -0.132 0.000 0.212 19 L C 2.005 178.749 176.870 -0.210 0.000 1.103 19 L CA 3.034 57.755 54.840 -0.199 0.000 0.769 19 L CB -0.880 41.017 42.059 -0.271 0.000 0.908 19 L HN -0.380 7.743 8.230 -0.179 0.000 0.438 20 T N 1.297 115.709 114.554 -0.237 0.000 2.708 20 T HA -0.395 3.847 4.350 -0.180 0.000 0.266 20 T C 1.971 176.621 174.700 -0.082 0.000 1.037 20 T CA 4.352 66.356 62.100 -0.159 0.000 1.146 20 T CB -0.179 68.629 68.868 -0.101 0.000 0.865 20 T HN -0.098 7.852 8.240 -0.266 0.130 0.435 21 S N 0.881 116.545 115.700 -0.061 0.000 2.355 21 S HA -0.218 4.235 4.470 -0.027 0.000 0.222 21 S C 1.824 176.399 174.600 -0.042 0.000 1.031 21 S CA 2.600 60.777 58.200 -0.037 0.000 0.993 21 S CB 0.236 63.421 63.200 -0.025 0.000 0.859 21 S HN -0.429 7.841 8.310 -0.067 0.000 0.453 22 Q N -0.538 119.231 119.800 -0.052 0.000 2.488 22 Q HA -0.030 4.289 4.340 -0.035 0.000 0.211 22 Q C -0.218 175.751 176.000 -0.052 0.000 0.967 22 Q CA 0.626 56.401 55.803 -0.047 0.000 0.926 22 Q CB 0.396 29.105 28.738 -0.049 0.000 0.992 22 Q HN -0.393 7.840 8.270 -0.061 0.000 0.506 23 R N 0.000 120.461 120.500 -0.065 0.000 2.786 23 R HA 0.000 4.312 4.340 -0.047 0.000 0.208 23 R CA 0.000 56.062 56.100 -0.063 0.000 0.921 23 R CB 0.000 30.250 30.300 -0.083 0.000 0.687 23 R HN 0.000 8.082 8.270 -0.073 0.144 0.535