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_H DATA FIRST_RESID 122 DATA SEQUENCE AVLDVLKFYD SNT 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 0.000 177.593 177.584 0.015 0.000 1.274 122 A CA 0.000 52.046 52.037 0.015 0.000 0.836 122 A CB 0.000 19.006 19.000 0.011 0.000 0.831 123 V N 0.491 120.415 119.914 0.015 0.000 2.515 123 V HA -0.174 3.946 4.120 0.000 0.000 0.250 123 V C 2.302 178.407 176.094 0.018 0.000 1.058 123 V CA 1.998 64.306 62.300 0.013 0.000 1.064 123 V CB -0.832 30.998 31.823 0.012 0.000 0.675 123 V HN 0.487 nan 8.190 nan 0.000 0.461 124 L N 0.292 121.534 121.223 0.031 0.000 2.261 124 L HA -0.180 4.160 4.340 0.000 0.000 0.216 124 L C 2.060 178.955 176.870 0.042 0.000 1.114 124 L CA 1.658 56.527 54.840 0.049 0.000 0.777 124 L CB -0.989 41.113 42.059 0.073 0.000 0.910 124 L HN 0.286 nan 8.230 nan 0.000 0.440 125 D N -0.606 119.812 120.400 0.030 0.000 2.221 125 D HA -0.136 4.504 4.640 0.000 0.000 0.204 125 D C 2.260 178.566 176.300 0.010 0.000 0.982 125 D CA 1.542 55.557 54.000 0.025 0.000 0.857 125 D CB -0.125 40.686 40.800 0.018 0.000 0.934 125 D HN 0.377 nan 8.370 nan 0.000 0.475 126 V N -1.559 118.353 119.914 -0.002 0.000 3.141 126 V HA 0.000 4.120 4.120 0.000 0.000 0.265 126 V C 0.966 177.030 176.094 -0.050 0.000 1.126 126 V CA 0.393 62.681 62.300 -0.021 0.000 1.141 126 V CB -0.715 31.095 31.823 -0.022 0.000 0.743 126 V HN -0.001 nan 8.190 nan 0.000 0.492 127 L N 1.654 122.839 121.223 -0.064 0.000 2.275 127 L HA 0.512 4.852 4.340 0.000 0.000 0.288 127 L C -0.105 176.675 176.870 -0.150 0.000 1.046 127 L CA -0.245 54.491 54.840 -0.173 0.000 0.805 127 L CB 1.424 43.321 42.059 -0.271 0.000 1.193 127 L HN 0.171 nan 8.230 nan 0.000 0.426 128 K N 4.491 124.779 120.400 -0.188 0.000 2.521 128 K HA 0.414 4.734 4.320 0.000 0.000 0.248 128 K C -0.970 175.575 176.600 -0.093 0.000 0.978 128 K CA -0.486 55.759 56.287 -0.072 0.000 0.947 128 K CB 1.261 33.747 32.500 -0.022 0.000 1.165 128 K HN 0.185 nan 8.250 nan 0.000 0.445 129 F N 1.663 121.631 119.950 0.030 0.000 2.496 129 F HA 0.031 4.558 4.527 0.000 0.000 0.344 129 F C 0.858 176.699 175.800 0.068 0.000 1.155 129 F CA -0.365 57.667 58.000 0.052 0.000 1.302 129 F CB 0.282 39.304 39.000 0.036 0.000 1.159 129 F HN 0.421 nan 8.300 nan 0.000 0.595 130 Y N 3.034 123.446 120.300 0.188 0.000 2.442 130 Y HA 0.128 4.678 4.550 0.000 0.000 0.330 130 Y C -0.336 175.625 175.900 0.102 0.000 1.129 130 Y CA -0.399 57.765 58.100 0.106 0.000 1.365 130 Y CB 0.282 38.788 38.460 0.076 0.000 1.233 130 Y HN 0.512 nan 8.280 nan 0.000 0.529 131 D N 4.356 124.321 120.400 -0.725 0.000 2.620 131 D HA 0.140 4.780 4.640 0.000 0.000 0.252 131 D C 0.219 176.104 176.300 -0.692 0.000 1.207 131 D CA -0.202 53.441 54.000 -0.595 0.000 0.884 131 D CB 2.059 42.722 40.800 -0.228 0.000 1.262 131 D HN 0.824 nan 8.370 nan 0.000 0.552 132 S N 2.871 118.212 115.700 -0.598 0.000 2.400 132 S HA -0.213 4.257 4.470 0.000 0.000 0.234 132 S C 1.475 175.988 174.600 -0.146 0.000 1.049 132 S CA 1.347 59.377 58.200 -0.284 0.000 1.039 132 S CB -0.031 63.112 63.200 -0.095 0.000 0.856 132 S HN 0.600 nan 8.310 nan 0.000 0.465 133 N N 0.765 119.385 118.700 -0.133 0.000 2.376 133 N HA -0.007 4.733 4.740 0.000 0.000 0.177 133 N C 1.203 176.678 175.510 -0.059 0.000 1.024 133 N CA 0.920 53.928 53.050 -0.071 0.000 0.893 133 N CB -0.753 37.698 38.487 -0.060 0.000 0.980 133 N HN 0.610 nan 8.380 nan 0.000 0.439 134 T N 0.000 114.505 114.554 -0.082 0.000 0.000 134 T HA 0.000 4.350 4.350 0.000 0.000 0.000 134 T CA 0.000 62.070 62.100 -0.050 0.000 0.000 134 T CB 0.000 68.836 68.868 -0.054 0.000 0.000 134 T HN 0.000 nan 8.240 nan 0.000 0.000