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_C 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 0.736 121.136 120.400 -0.001 0.000 1.985 2 K HA -0.166 4.153 4.320 -0.002 0.000 0.210 2 K C 2.375 178.974 176.600 -0.001 0.000 1.047 2 K CA 2.695 58.981 56.287 -0.001 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 -1.235 118.364 119.600 -0.001 0.000 2.358 3 M HA -0.086 4.394 4.480 -0.001 0.000 0.264 3 M C 1.709 178.009 176.300 -0.000 0.000 1.064 3 M CA 1.756 57.055 55.300 -0.001 0.000 1.093 3 M CB -0.598 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 -1.569 114.132 115.700 0.000 0.000 2.387 4 S HA -0.184 4.287 4.470 0.001 0.000 0.226 4 S C 1.653 176.254 174.600 0.001 0.000 1.026 4 S CA 3.677 61.878 58.200 0.001 0.000 0.972 4 S CB -0.616 62.585 63.200 0.001 0.000 0.814 4 S HN 0.020 8.181 8.310 -0.000 0.150 0.477 5 T N -0.201 114.353 114.554 0.000 0.000 3.067 5 T HA -0.153 4.198 4.350 0.001 0.000 0.261 5 T C 1.594 176.294 174.700 -0.001 0.000 1.110 5 T CA 2.552 64.652 62.100 0.000 0.000 1.113 5 T CB -0.012 68.855 68.868 -0.001 0.000 0.917 5 T HN -0.110 8.035 8.240 -0.000 0.095 0.499 6 A N 1.477 124.297 122.820 -0.001 0.000 1.975 6 A HA -0.015 4.302 4.320 -0.004 0.000 0.215 6 A C 1.486 179.070 177.584 -0.001 0.000 1.170 6 A CA 2.518 54.553 52.037 -0.002 0.000 0.656 6 A CB -0.526 18.473 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 -4.312 116.258 120.570 0.001 0.000 2.406 7 I HA -0.416 3.755 4.170 0.003 0.000 0.249 7 I C 1.345 177.465 176.117 0.005 0.000 1.122 7 I CA 3.255 64.556 61.300 0.003 0.000 1.431 7 I CB -0.349 37.653 38.000 0.003 0.000 1.087 7 I HN -0.378 7.721 8.210 0.001 0.112 0.424 8 S N 0.417 116.120 115.700 0.005 0.000 2.383 8 S HA -0.297 4.178 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 3.324 61.529 58.200 0.008 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 0.005 0.000 2.287 9 V HA -0.522 3.601 4.120 0.005 0.000 0.248 9 V C 1.222 177.319 176.094 0.005 0.000 1.053 9 V CA 3.909 66.210 62.300 0.002 0.000 1.027 9 V CB -0.080 31.739 31.823 -0.006 0.000 0.646 9 V HN -0.627 7.551 8.190 0.003 0.013 0.447 10 L N -1.283 119.942 121.223 0.004 0.000 1.971 10 L HA -0.469 3.873 4.340 0.004 0.000 0.215 10 L C 2.390 179.270 176.870 0.016 0.000 1.072 10 L CA 3.166 58.010 54.840 0.007 0.000 0.758 10 L CB -0.613 41.449 42.059 0.006 0.000 0.889 10 L HN -0.754 7.478 8.230 0.002 0.000 0.433 11 L N -3.230 118.004 121.223 0.017 0.000 2.127 11 L HA -0.390 3.964 4.340 0.025 0.000 0.211 11 L C 2.294 179.186 176.870 0.036 0.000 1.089 11 L CA 2.168 57.022 54.840 0.024 0.000 0.757 11 L CB -2.248 39.822 42.059 0.019 0.000 0.899 11 L HN -0.635 7.603 8.230 0.013 0.000 0.434 12 A N -0.069 122.771 122.820 0.035 0.000 1.859 12 A HA -0.525 3.830 4.320 0.058 0.000 0.217 12 A C 2.174 179.809 177.584 0.084 0.000 1.198 12 A CA 3.446 55.514 52.037 0.052 0.000 0.629 12 A CB -0.821 18.202 19.000 0.037 0.000 0.830 12 A HN 0.145 8.176 8.150 0.024 0.133 0.446 13 Q N -2.109 117.727 119.800 0.060 0.000 2.181 13 Q HA -0.359 4.059 4.340 0.130 0.000 0.205 13 Q C 2.427 178.498 176.000 0.119 0.000 0.980 13 Q CA 2.525 58.378 55.803 0.084 0.000 0.862 13 Q CB -0.528 28.221 28.738 0.017 0.000 0.905 13 Q HN -0.286 8.002 8.270 0.030 0.000 0.429 14 A N -0.442 122.424 122.820 0.076 0.000 1.940 14 A HA -0.229 4.128 4.320 0.062 0.000 0.219 14 A C 2.434 180.060 177.584 0.070 0.000 1.176 14 A CA 2.978 55.053 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 7.765 8.150 0.056 0.122 0.446 15 V N -1.981 117.980 119.914 0.079 0.000 2.591 15 V HA -0.431 3.708 4.120 0.031 0.000 0.249 15 V C 1.175 177.310 176.094 0.069 0.000 1.053 15 V CA 3.382 65.717 62.300 0.059 0.000 1.068 15 V CB -0.022 31.831 31.823 0.050 0.000 0.689 15 V HN -0.376 7.741 8.190 0.083 0.124 0.462 16 F N 1.851 121.801 119.950 -0.000 0.000 2.046 16 F HA -0.461 4.066 4.527 -0.000 0.000 0.297 16 F C 1.400 177.200 175.800 -0.000 0.000 1.123 16 F CA 4.794 62.794 58.000 -0.000 0.000 1.199 16 F CB 0.351 39.351 39.000 -0.000 0.000 0.972 16 F HN -0.363 7.968 8.300 0.241 0.114 0.474 17 L N -4.218 117.122 121.223 0.196 0.000 2.263 17 L HA -0.366 4.039 4.340 0.109 0.000 0.216 17 L C 2.140 179.005 176.870 -0.007 0.000 1.111 17 L CA 2.461 57.357 54.840 0.093 0.000 0.773 17 L CB -0.868 41.250 42.059 0.098 0.000 0.906 17 L HN -0.171 8.224 8.230 0.274 0.000 0.439 18 L N 0.483 121.693 121.223 -0.021 0.000 2.005 18 L HA -0.224 4.101 4.340 -0.025 0.000 0.207 18 L C 1.570 178.387 176.870 -0.088 0.000 1.072 18 L CA 2.946 57.761 54.840 -0.041 0.000 0.744 18 L CB 0.055 42.100 42.059 -0.022 0.000 0.895 18 L HN -0.747 7.380 8.230 0.013 0.110 0.433 19 L N -4.628 116.501 121.223 -0.156 0.000 2.191 19 L HA -0.270 3.992 4.340 -0.129 0.000 0.212 19 L C 1.978 178.730 176.870 -0.197 0.000 1.103 19 L CA 3.014 57.739 54.840 -0.192 0.000 0.769 19 L CB -0.885 41.010 42.059 -0.274 0.000 0.908 19 L HN -0.378 7.750 8.230 -0.170 0.000 0.438 20 T N 1.279 115.704 114.554 -0.216 0.000 2.708 20 T HA -0.396 3.857 4.350 -0.161 0.000 0.266 20 T C 1.957 176.615 174.700 -0.071 0.000 1.037 20 T CA 4.379 66.395 62.100 -0.139 0.000 1.146 20 T CB -0.185 68.639 68.868 -0.074 0.000 0.865 20 T HN -0.095 7.872 8.240 -0.238 0.130 0.435 21 S N 0.844 116.513 115.700 -0.052 0.000 2.355 21 S HA -0.220 4.236 4.470 -0.023 0.000 0.222 21 S C 1.825 176.403 174.600 -0.037 0.000 1.031 21 S CA 2.621 60.802 58.200 -0.032 0.000 0.993 21 S CB 0.254 63.442 63.200 -0.020 0.000 0.859 21 S HN -0.426 7.850 8.310 -0.056 0.000 0.453 22 Q N -0.905 118.866 119.800 -0.048 0.000 2.488 22 Q HA -0.041 4.279 4.340 -0.033 0.000 0.211 22 Q C -0.276 175.695 176.000 -0.050 0.000 0.967 22 Q CA 0.634 56.411 55.803 -0.044 0.000 0.926 22 Q CB 0.486 29.197 28.738 -0.046 0.000 0.992 22 Q HN -0.447 7.790 8.270 -0.056 0.000 0.506 23 R N 0.000 120.463 120.500 -0.062 0.000 2.786 23 R HA 0.000 4.313 4.340 -0.045 0.000 0.208 23 R CA 0.000 56.064 56.100 -0.060 0.000 0.921 23 R CB 0.000 30.252 30.300 -0.079 0.000 0.687 23 R HN 0.000 8.085 8.270 -0.068 0.144 0.535