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 2br8_1_J DATA FIRST_RESID 1 DATA SEQUENCE GccSLPPcAL NNPKYc 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.933 174.900 0.055 0.000 0.946 1 G CA 0.000 45.129 45.100 0.048 0.000 0.502 2 c N 1.543 120.192 118.600 0.083 0.000 2.376 2 c HA -0.147 4.423 4.570 0.000 0.000 0.275 2 c C 2.886 177.025 174.090 0.080 0.000 1.200 2 c CA 2.463 58.843 56.329 0.086 0.000 1.756 2 c CB -1.474 41.113 42.510 0.128 0.000 2.050 2 c HN 0.615 nan 8.230 nan 0.000 0.460 3 c N 1.100 119.756 118.600 0.094 0.000 2.430 3 c HA -0.019 4.551 4.570 0.000 0.000 0.288 3 c C 2.853 176.959 174.090 0.027 0.000 1.448 3 c CA 1.378 57.740 56.329 0.055 0.000 1.784 3 c CB -1.812 40.707 42.510 0.014 0.000 1.776 3 c HN 0.780 nan 8.230 nan 0.000 0.547 4 S N -0.031 115.684 115.700 0.026 0.000 2.461 4 S HA 0.068 4.538 4.470 0.000 0.000 0.228 4 S C 0.458 175.068 174.600 0.017 0.000 1.005 4 S CA 0.295 58.504 58.200 0.016 0.000 0.942 4 S CB -0.122 63.087 63.200 0.014 0.000 0.776 4 S HN 0.536 nan 8.310 nan 0.000 0.514 5 L N 2.753 123.990 121.223 0.023 0.000 2.257 5 L HA 0.385 4.725 4.340 0.000 0.000 0.290 5 L C -2.138 174.745 176.870 0.022 0.000 1.044 5 L CA -2.195 52.657 54.840 0.020 0.000 0.810 5 L CB 1.158 43.229 42.059 0.021 0.000 1.193 5 L HN -0.146 nan 8.230 nan 0.000 0.425 6 P HA -0.065 nan 4.420 nan 0.000 0.215 6 P C -1.545 175.766 177.300 0.017 0.000 1.157 6 P CA 1.381 64.490 63.100 0.016 0.000 0.868 6 P CB -0.759 30.947 31.700 0.011 0.000 0.788 7 P HA -0.148 nan 4.420 nan 0.000 0.218 7 P C 1.747 179.058 177.300 0.019 0.000 1.148 7 P CA 1.216 64.325 63.100 0.014 0.000 0.822 7 P CB -0.574 31.133 31.700 0.011 0.000 0.784 8 c N -0.231 118.383 118.600 0.024 0.000 2.475 8 c HA 0.240 4.810 4.570 0.000 0.000 0.279 8 c C 3.034 177.156 174.090 0.052 0.000 1.322 8 c CA 1.069 57.417 56.329 0.032 0.000 1.734 8 c CB -1.677 40.854 42.510 0.034 0.000 2.005 8 c HN 0.235 nan 8.230 nan 0.000 0.495 9 A N 0.094 122.946 122.820 0.053 0.000 1.972 9 A HA -0.044 4.276 4.320 0.000 0.000 0.219 9 A C 2.077 179.692 177.584 0.052 0.000 1.169 9 A CA 1.498 53.572 52.037 0.062 0.000 0.635 9 A CB -0.587 18.436 19.000 0.040 0.000 0.810 9 A HN 0.645 nan 8.150 nan 0.000 0.446 10 L N -0.442 120.803 121.223 0.036 0.000 2.217 10 L HA -0.064 4.276 4.340 0.000 0.000 0.211 10 L C 1.690 178.578 176.870 0.029 0.000 1.107 10 L CA 0.787 55.644 54.840 0.028 0.000 0.783 10 L CB -0.225 41.845 42.059 0.019 0.000 0.919 10 L HN 0.403 nan 8.230 nan 0.000 0.442 11 N N 0.134 118.852 118.700 0.030 0.000 2.322 11 N HA 0.039 4.779 4.740 0.000 0.000 0.194 11 N C -0.138 175.389 175.510 0.027 0.000 1.126 11 N CA 0.270 53.333 53.050 0.022 0.000 0.845 11 N CB 0.307 38.801 38.487 0.011 0.000 0.976 11 N HN 0.344 nan 8.380 nan 0.000 0.475 12 N N 0.313 119.048 118.700 0.058 0.000 2.651 12 N HA 0.145 4.885 4.740 0.000 0.000 0.277 12 N C -2.247 173.343 175.510 0.133 0.000 1.787 12 N CA -0.741 52.366 53.050 0.095 0.000 0.818 12 N CB 1.781 40.343 38.487 0.125 0.000 1.316 12 N HN 0.035 nan 8.380 nan 0.000 0.503 13 P HA -0.062 nan 4.420 nan 0.000 0.215 13 P C 1.511 178.848 177.300 0.062 0.000 1.157 13 P CA 1.095 64.231 63.100 0.060 0.000 0.863 13 P CB 0.684 32.407 31.700 0.038 0.000 0.787 14 K N -1.399 119.044 120.400 0.072 0.000 2.057 14 K HA -0.178 4.142 4.320 0.000 0.000 0.206 14 K C 2.331 178.984 176.600 0.089 0.000 1.050 14 K CA 1.375 57.701 56.287 0.066 0.000 0.935 14 K CB -0.733 31.805 32.500 0.062 0.000 0.715 14 K HN 0.136 nan 8.250 nan 0.000 0.439 15 Y N 1.280 121.580 120.300 -0.000 0.000 2.181 15 Y HA -0.183 4.367 4.550 -0.000 0.000 0.288 15 Y C 1.230 177.130 175.900 -0.000 0.000 1.146 15 Y CA 0.678 58.778 58.100 -0.000 0.000 1.164 15 Y CB -0.076 38.384 38.460 -0.000 0.000 0.982 15 Y HN -0.006 nan 8.280 nan 0.000 0.515 16 c N 0.000 118.572 118.600 -0.047 0.000 2.653 16 c HA 0.000 4.570 4.570 0.000 0.000 0.325 16 c CA 0.000 56.244 56.329 -0.141 0.000 1.963 16 c CB 0.000 42.519 42.510 0.015 0.000 2.134 16 c HN 0.000 nan 8.230 nan 0.000 0.568