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 2oyw_1_A DATA FIRST_RESID 2 DATA SEQUENCE LYENKPRRPY IL 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 2 L HA 0.000 4.366 4.340 0.043 0.000 0.249 2 L C 0.000 176.928 176.870 0.097 0.000 1.165 2 L CA 0.000 54.879 54.840 0.065 0.000 0.813 2 L CB 0.000 42.101 42.059 0.069 0.000 0.961 3 Y N 3.956 124.255 120.300 -0.002 0.000 2.454 3 Y HA 0.117 4.666 4.550 -0.002 0.000 0.345 3 Y C -0.841 175.057 175.900 -0.003 0.000 0.970 3 Y CA -1.022 57.077 58.100 -0.002 0.000 1.204 3 Y CB 0.452 38.911 38.460 -0.002 0.000 1.122 3 Y HN -0.170 8.236 8.280 0.211 0.000 0.514 4 E N 7.553 127.611 120.200 -0.236 0.000 2.180 4 E HA -0.010 4.303 4.350 -0.062 0.000 0.283 4 E C -0.386 176.076 176.600 -0.230 0.000 1.061 4 E CA -0.354 55.946 56.400 -0.166 0.000 0.861 4 E CB 0.274 29.896 29.700 -0.129 0.000 1.056 4 E HN 0.235 8.413 8.360 -0.303 0.000 0.407 5 N N 4.982 123.653 118.700 -0.048 0.000 2.500 5 N HA -0.018 4.707 4.740 -0.025 0.000 0.236 5 N C -0.797 174.704 175.510 -0.014 0.000 1.022 5 N CA -0.058 52.996 53.050 0.007 0.000 0.935 5 N CB 0.602 39.164 38.487 0.126 0.000 1.147 5 N HN 0.286 8.676 8.380 0.015 0.000 0.512 6 K N 4.962 125.339 120.400 -0.040 0.000 2.316 6 K HA 0.343 4.646 4.320 -0.028 0.000 0.289 6 K C -1.732 174.858 176.600 -0.017 0.000 1.070 6 K CA -1.710 54.558 56.287 -0.032 0.000 0.928 6 K CB -0.321 32.152 32.500 -0.045 0.000 1.039 6 K HN 0.249 8.459 8.250 -0.066 0.000 0.480 7 P HA 0.103 4.518 4.420 -0.008 0.000 0.278 7 P C -0.914 176.371 177.300 -0.026 0.000 1.238 7 P CA -0.321 62.770 63.100 -0.015 0.000 0.794 7 P CB 1.031 32.722 31.700 -0.015 0.000 0.955 8 R N 2.236 122.719 120.500 -0.027 0.000 2.483 8 R HA 0.224 4.538 4.340 -0.043 0.000 0.303 8 R C -0.877 175.388 176.300 -0.058 0.000 0.987 8 R CA -0.471 55.606 56.100 -0.038 0.000 0.881 8 R CB 1.521 31.807 30.300 -0.024 0.000 1.177 8 R HN 0.177 8.435 8.270 -0.020 0.000 0.451 9 R N 5.040 125.482 120.500 -0.096 0.000 2.234 9 R HA 0.280 4.523 4.340 -0.162 0.000 0.324 9 R C -0.820 175.388 176.300 -0.154 0.000 1.054 9 R CA -1.401 54.596 56.100 -0.172 0.000 0.912 9 R CB -0.254 29.889 30.300 -0.261 0.000 1.030 9 R HN 0.425 8.641 8.270 -0.090 0.000 0.455 10 P HA -0.026 4.386 4.420 -0.013 0.000 0.217 10 P C -0.506 176.810 177.300 0.028 0.000 1.154 10 P CA 0.852 63.945 63.100 -0.012 0.000 0.841 10 P CB 0.125 31.857 31.700 0.053 0.000 0.788 11 Y N -0.866 119.435 120.300 0.002 0.000 2.336 11 Y HA 0.182 4.733 4.550 0.002 0.000 0.335 11 Y C -0.893 175.008 175.900 0.002 0.000 1.046 11 Y CA -1.280 56.821 58.100 0.002 0.000 1.198 11 Y CB -0.045 38.416 38.460 0.002 0.000 1.182 11 Y HN -0.503 7.751 8.280 -0.044 0.000 0.502 12 I N 5.891 126.506 120.570 0.076 0.000 2.337 12 I HA 0.111 4.261 4.170 -0.033 0.000 0.285 12 I C -0.467 175.706 176.117 0.093 0.000 1.041 12 I CA -0.228 61.088 61.300 0.026 0.000 1.199 12 I CB 0.090 38.093 38.000 0.005 0.000 1.370 12 I HN 0.305 8.582 8.210 0.112 0.000 0.470 13 L N 0.000 121.294 121.223 0.119 0.000 2.949 13 L HA 0.000 4.406 4.340 0.111 0.000 0.249 13 L CA 0.000 54.914 54.840 0.123 0.000 0.813 13 L CB 0.000 42.177 42.059 0.197 0.000 0.961 13 L HN 0.000 8.281 8.230 0.085 0.000 0.502