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 3i8c_1_B DATA FIRST_RESID 124 DATA SEQUENCE NASSMLRKSQ LGF 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 124 N HA 0.000 nan 4.740 nan 0.000 0.220 124 N C 0.000 175.507 175.510 -0.006 0.000 1.280 124 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 124 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 125 A N 0.142 122.958 122.820 -0.007 0.000 4.395 125 A HA -0.352 3.968 4.320 0.000 0.000 0.264 125 A C 1.955 179.532 177.584 -0.011 0.000 0.822 125 A CA 2.753 54.784 52.037 -0.010 0.000 1.118 125 A CB -2.293 16.701 19.000 -0.009 0.000 1.060 125 A HN 0.759 nan 8.150 nan 0.000 0.780 126 S N -0.623 115.072 115.700 -0.009 0.000 2.387 126 S HA -0.005 4.465 4.470 0.000 0.000 0.221 126 S C 2.048 176.642 174.600 -0.009 0.000 1.041 126 S CA 1.641 59.835 58.200 -0.009 0.000 0.959 126 S CB -0.573 62.623 63.200 -0.007 0.000 0.843 126 S HN 1.883 nan 8.310 nan 0.000 0.488 127 S N 1.026 116.721 115.700 -0.007 0.000 2.380 127 S HA -0.169 4.301 4.470 0.000 0.000 0.229 127 S C 2.015 176.609 174.600 -0.011 0.000 1.043 127 S CA 1.742 59.938 58.200 -0.007 0.000 1.038 127 S CB -0.637 62.560 63.200 -0.004 0.000 0.872 127 S HN 0.434 nan 8.310 nan 0.000 0.456 128 M N 1.159 120.751 119.600 -0.012 0.000 2.086 128 M HA 0.114 4.594 4.480 0.000 0.000 0.261 128 M C 2.012 178.297 176.300 -0.024 0.000 1.067 128 M CA 1.361 56.651 55.300 -0.017 0.000 1.116 128 M CB -1.362 31.229 32.600 -0.015 0.000 1.348 128 M HN 0.387 nan 8.290 nan 0.000 0.407 129 L N -0.821 120.388 121.223 -0.022 0.000 2.027 129 L HA -0.189 4.151 4.340 0.000 0.000 0.206 129 L C 2.378 179.231 176.870 -0.028 0.000 1.074 129 L CA 0.983 55.807 54.840 -0.026 0.000 0.745 129 L CB -0.804 41.242 42.059 -0.021 0.000 0.898 129 L HN 0.251 nan 8.230 nan 0.000 0.433 130 R N 0.576 121.064 120.500 -0.021 0.000 2.159 130 R HA -0.171 4.169 4.340 0.000 0.000 0.237 130 R C 2.007 178.292 176.300 -0.024 0.000 1.131 130 R CA 1.192 57.281 56.100 -0.019 0.000 0.982 130 R CB -0.350 29.942 30.300 -0.012 0.000 0.868 130 R HN 0.423 nan 8.270 nan 0.000 0.453 131 K N 0.519 120.902 120.400 -0.028 0.000 2.121 131 K HA -0.007 4.313 4.320 0.000 0.000 0.203 131 K C 2.234 178.797 176.600 -0.061 0.000 1.041 131 K CA 1.053 57.322 56.287 -0.031 0.000 0.969 131 K CB 0.121 32.610 32.500 -0.019 0.000 0.799 131 K HN 0.115 nan 8.250 nan 0.000 0.456 132 S N 0.947 116.602 115.700 -0.075 0.000 2.465 132 S HA -0.210 4.260 4.470 0.000 0.000 0.241 132 S C 1.847 176.383 174.600 -0.106 0.000 1.000 132 S CA 1.079 59.206 58.200 -0.122 0.000 0.964 132 S CB -0.247 62.889 63.200 -0.106 0.000 0.763 132 S HN 0.265 nan 8.310 nan 0.000 0.512 133 Q N 0.658 120.418 119.800 -0.066 0.000 2.062 133 Q HA 0.228 4.568 4.340 0.000 0.000 0.196 133 Q C 1.702 177.671 176.000 -0.052 0.000 0.967 133 Q CA 1.040 56.809 55.803 -0.057 0.000 0.832 133 Q CB -0.261 28.455 28.738 -0.037 0.000 0.899 133 Q HN 0.570 nan 8.270 nan 0.000 0.442 134 L N 0.335 121.536 121.223 -0.037 0.000 2.675 134 L HA 0.164 4.504 4.340 0.000 0.000 0.239 134 L C 0.784 177.643 176.870 -0.019 0.000 1.151 134 L CA 0.100 54.928 54.840 -0.020 0.000 0.905 134 L CB -0.756 41.301 42.059 -0.004 0.000 1.057 134 L HN 0.251 nan 8.230 nan 0.000 0.435 135 G N -0.982 107.776 108.800 -0.069 0.000 2.655 135 G HA2 -0.194 3.766 3.960 0.000 0.000 0.680 135 G HA3 -0.194 3.766 3.960 0.000 0.000 0.680 135 G C -0.251 174.607 174.900 -0.071 0.000 1.302 135 G CA -0.939 44.102 45.100 -0.098 0.000 0.872 135 G HN -0.063 nan 8.290 nan 0.000 0.540 136 F N 0.000 119.950 119.950 -0.000 0.000 0.000 136 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 136 F CA 0.000 58.000 58.000 -0.000 0.000 0.000 136 F CB 0.000 39.000 39.000 -0.000 0.000 0.000 136 F HN 0.000 nan 8.300 nan 0.000 0.000