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 1io6_1_B DATA FIRST_RESID 1 DATA SEQUENCE RHYRPLPPLP 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 R HA 0.000 4.095 4.340 -0.409 0.000 0.208 1 R C 0.000 176.111 176.300 -0.316 0.000 0.893 1 R CA 0.000 55.852 56.100 -0.413 0.000 0.921 1 R CB 0.000 29.865 30.300 -0.724 0.000 0.687 2 H N -0.275 118.554 119.070 -0.402 0.000 2.591 2 H HA 0.441 4.917 4.556 -0.134 0.000 0.241 2 H C -0.345 174.891 175.328 -0.153 0.000 1.292 2 H CA -0.452 55.473 56.048 -0.204 0.000 1.022 2 H CB 0.710 30.399 29.762 -0.122 0.000 1.875 2 H HN 0.193 8.191 8.280 -0.470 0.000 0.570 3 Y N -0.124 120.247 120.300 0.118 0.000 2.315 3 Y HA -0.263 4.320 4.550 0.055 0.000 0.288 3 Y C 0.050 175.974 175.900 0.040 0.000 1.154 3 Y CA 0.556 58.693 58.100 0.061 0.000 1.229 3 Y CB -0.058 38.426 38.460 0.041 0.000 0.980 3 Y HN -0.255 7.836 8.280 -0.316 0.000 0.540 4 R N -3.883 116.716 120.500 0.165 0.000 0.993 4 R HA -0.136 4.220 4.340 0.026 0.000 0.431 4 R C -2.107 174.243 176.300 0.083 0.000 1.365 4 R CA -0.574 55.571 56.100 0.075 0.000 1.251 4 R CB -0.256 30.074 30.300 0.049 0.000 3.538 4 R HN -0.205 8.126 8.270 0.152 0.030 0.512 5 P HA 0.017 4.465 4.420 0.047 0.000 0.276 5 P C -0.731 176.586 177.300 0.028 0.000 1.253 5 P CA -0.414 62.709 63.100 0.037 0.000 0.766 5 P CB 0.378 32.091 31.700 0.022 0.000 0.845 6 L N 4.050 125.289 121.223 0.026 0.000 2.795 6 L HA -0.162 4.189 4.340 0.018 0.000 0.290 6 L C -0.996 175.880 176.870 0.011 0.000 1.206 6 L CA -0.398 54.451 54.840 0.015 0.000 0.919 6 L CB -0.043 42.020 42.059 0.006 0.000 1.227 6 L HN 0.106 8.353 8.230 0.029 0.000 0.483 7 P HA 0.278 4.701 4.420 0.005 0.000 0.276 7 P C -2.355 174.947 177.300 0.004 0.000 1.252 7 P CA -1.987 61.117 63.100 0.006 0.000 0.802 7 P CB -0.443 31.261 31.700 0.006 0.000 1.035 8 P HA 0.102 4.523 4.420 0.001 0.000 0.282 8 P C -0.474 176.827 177.300 0.001 0.000 1.262 8 P CA -0.234 62.867 63.100 0.001 0.000 0.773 8 P CB 0.394 32.094 31.700 0.001 0.000 0.879 9 L N 3.911 125.134 121.223 0.000 0.000 2.452 9 L HA 0.266 4.607 4.340 0.001 0.000 0.267 9 L C 0.063 176.933 176.870 0.000 0.000 1.188 9 L CA -1.067 53.773 54.840 0.000 0.000 0.821 9 L CB -0.775 41.284 42.059 -0.001 0.000 1.102 9 L HN 0.089 8.319 8.230 0.000 0.000 0.470 10 P HA 0.000 4.420 4.420 0.000 0.000 0.216 10 P CA 0.000 63.100 63.100 0.000 0.000 0.800 10 P CB 0.000 31.700 31.700 0.000 0.000 0.726