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 3pcs_1_F DATA FIRST_RESID 122 DATA SEQUENCE AVLDVLKFYD SN 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 122 A HA 0.000 nan 4.320 nan 0.000 0.244 122 A C 0.000 177.595 177.584 0.018 0.000 1.274 122 A CA 0.000 52.047 52.037 0.017 0.000 0.836 122 A CB 0.000 19.008 19.000 0.013 0.000 0.831 123 V N -0.092 119.834 119.914 0.021 0.000 3.052 123 V HA 0.012 4.132 4.120 -0.000 0.000 0.254 123 V C 2.098 178.209 176.094 0.028 0.000 1.100 123 V CA 1.543 63.855 62.300 0.020 0.000 1.112 123 V CB -0.429 31.405 31.823 0.018 0.000 0.738 123 V HN 0.444 nan 8.190 nan 0.000 0.469 124 L N 0.133 121.382 121.223 0.042 0.000 2.313 124 L HA -0.039 4.301 4.340 -0.000 0.000 0.214 124 L C 2.068 178.975 176.870 0.062 0.000 1.119 124 L CA 1.314 56.194 54.840 0.067 0.000 0.809 124 L CB -0.701 41.413 42.059 0.091 0.000 0.933 124 L HN 0.243 nan 8.230 nan 0.000 0.449 125 D N -0.344 120.082 120.400 0.043 0.000 2.239 125 D HA -0.182 4.458 4.640 -0.000 0.000 0.202 125 D C 2.274 178.587 176.300 0.022 0.000 0.993 125 D CA 1.755 55.776 54.000 0.035 0.000 0.874 125 D CB -0.294 40.520 40.800 0.024 0.000 0.922 125 D HN 0.371 nan 8.370 nan 0.000 0.464 126 V N -1.470 118.450 119.914 0.010 0.000 2.913 126 V HA -0.032 4.088 4.120 -0.000 0.000 0.260 126 V C 1.026 177.093 176.094 -0.045 0.000 1.098 126 V CA 0.465 62.757 62.300 -0.013 0.000 1.121 126 V CB -0.735 31.078 31.823 -0.016 0.000 0.714 126 V HN 0.018 nan 8.190 nan 0.000 0.487 127 L N 1.541 122.734 121.223 -0.049 0.000 2.292 127 L HA 0.498 4.838 4.340 -0.000 0.000 0.284 127 L C -0.110 176.690 176.870 -0.117 0.000 1.065 127 L CA -0.175 54.562 54.840 -0.172 0.000 0.806 127 L CB 1.202 43.106 42.059 -0.258 0.000 1.175 127 L HN 0.173 nan 8.230 nan 0.000 0.431 128 K N 4.271 124.559 120.400 -0.187 0.000 2.559 128 K HA 0.443 4.763 4.320 -0.000 0.000 0.249 128 K C -1.088 175.455 176.600 -0.096 0.000 0.958 128 K CA -0.356 55.903 56.287 -0.048 0.000 0.901 128 K CB 1.384 33.875 32.500 -0.014 0.000 1.124 128 K HN 0.190 nan 8.250 nan 0.000 0.437 129 F N 1.750 121.723 119.950 0.040 0.000 2.418 129 F HA 0.129 4.656 4.527 0.000 0.000 0.341 129 F C 0.856 176.711 175.800 0.092 0.000 1.120 129 F CA -0.674 57.368 58.000 0.070 0.000 1.232 129 F CB 0.375 39.411 39.000 0.060 0.000 1.175 129 F HN 0.423 nan 8.300 nan 0.000 0.569 130 Y N 2.881 123.277 120.300 0.161 0.000 2.702 130 Y HA 0.041 4.591 4.550 -0.000 0.000 0.336 130 Y C -0.120 175.839 175.900 0.098 0.000 1.235 130 Y CA 0.150 58.306 58.100 0.094 0.000 1.492 130 Y CB 0.265 38.767 38.460 0.070 0.000 1.308 130 Y HN 0.535 nan 8.280 nan 0.000 0.589 131 D N 2.979 123.032 120.400 -0.578 0.000 2.819 131 D HA 0.167 4.807 4.640 -0.000 0.000 0.232 131 D C -0.079 175.810 176.300 -0.684 0.000 1.160 131 D CA -0.390 53.339 54.000 -0.452 0.000 0.858 131 D CB 2.551 43.238 40.800 -0.187 0.000 1.610 131 D HN 0.714 nan 8.370 nan 0.000 0.481 132 S N 1.719 117.187 115.700 -0.386 0.000 2.423 132 S HA -0.045 4.425 4.470 -0.000 0.000 0.231 132 S C 0.827 175.335 174.600 -0.154 0.000 1.014 132 S CA 0.525 58.589 58.200 -0.227 0.000 0.965 132 S CB -0.051 63.120 63.200 -0.049 0.000 0.785 132 S HN 0.486 nan 8.310 nan 0.000 0.495 133 N N 0.000 118.618 118.700 -0.137 0.000 1.763 133 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 133 N CA 0.000 52.998 53.050 -0.087 0.000 0.885 133 N CB 0.000 38.451 38.487 -0.061 0.000 1.341 133 N HN 0.000 nan 8.380 nan 0.000 0.667