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 2oj2_1_B DATA FIRST_RESID 120 DATA SEQUENCE HSKYPLPPLP SL 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 120 H HA 0.000 4.558 4.556 0.003 0.000 0.296 120 H C 0.000 175.336 175.328 0.013 0.000 0.993 120 H CA 0.000 56.053 56.048 0.009 0.000 1.023 120 H CB 0.000 29.767 29.762 0.008 0.000 1.292 121 S N 4.298 120.035 115.700 0.061 0.000 2.592 121 S HA 0.344 4.848 4.470 0.056 0.000 0.305 121 S C 0.398 174.972 174.600 -0.044 0.000 1.118 121 S CA -0.229 57.983 58.200 0.021 0.000 1.075 121 S CB 0.185 63.392 63.200 0.010 0.000 1.107 121 S HN 0.347 8.668 8.310 0.018 0.000 0.503 122 K N 3.200 123.578 120.400 -0.037 0.000 2.380 122 K HA 0.082 4.297 4.320 -0.175 0.000 0.200 122 K C -0.009 176.465 176.600 -0.210 0.000 1.201 122 K CA 0.399 56.589 56.287 -0.161 0.000 0.916 122 K CB 0.507 32.885 32.500 -0.204 0.000 1.187 122 K HN 0.376 8.647 8.250 0.035 0.000 0.498 123 Y N 1.191 121.494 120.300 0.004 0.000 2.457 123 Y HA 0.361 4.911 4.550 0.000 0.000 0.333 123 Y C -1.642 174.261 175.900 0.005 0.000 1.119 123 Y CA -3.708 54.395 58.100 0.004 0.000 1.143 123 Y CB 0.137 38.602 38.460 0.009 0.000 1.230 123 Y HN -0.374 8.002 8.280 0.159 0.000 0.469 124 P HA 0.056 4.528 4.420 0.086 0.000 0.228 124 P C -1.199 176.152 177.300 0.085 0.000 1.748 124 P CA -0.455 62.712 63.100 0.111 0.000 0.909 124 P CB -1.818 29.934 31.700 0.088 0.000 1.882 125 L N -2.355 118.924 121.223 0.094 0.000 0.606 125 L HA -0.284 4.092 4.340 0.060 0.000 0.356 125 L C -2.103 174.777 176.870 0.016 0.000 1.005 125 L CA -0.171 54.701 54.840 0.053 0.000 1.222 125 L CB -0.584 41.497 42.059 0.036 0.000 0.015 125 L HN -0.149 8.068 8.230 0.127 0.089 0.100 126 P HA 0.298 4.670 4.420 -0.081 0.000 0.274 126 P C -2.237 175.045 177.300 -0.031 0.000 1.256 126 P CA -1.542 61.530 63.100 -0.046 0.000 0.795 126 P CB -0.288 31.384 31.700 -0.046 0.000 1.038 127 P HA 0.053 4.461 4.420 -0.020 0.000 0.280 127 P C -0.668 176.620 177.300 -0.020 0.000 1.300 127 P CA -0.400 62.683 63.100 -0.028 0.000 0.785 127 P CB -0.061 31.619 31.700 -0.034 0.000 0.874 128 L N 4.693 125.909 121.223 -0.012 0.000 2.578 128 L HA -0.013 4.322 4.340 -0.009 0.000 0.279 128 L C -0.156 176.708 176.870 -0.010 0.000 1.227 128 L CA -0.727 54.108 54.840 -0.009 0.000 0.900 128 L CB -0.453 41.603 42.059 -0.004 0.000 1.144 128 L HN 0.118 8.342 8.230 -0.009 0.000 0.496 129 P HA 0.214 4.628 4.420 -0.011 0.000 0.312 129 P C -0.846 176.450 177.300 -0.007 0.000 1.307 129 P CA -0.712 62.382 63.100 -0.009 0.000 0.738 129 P CB 0.752 32.446 31.700 -0.009 0.000 1.422 130 S N -2.079 113.617 115.700 -0.006 0.000 2.346 130 S HA -0.102 4.365 4.470 -0.005 0.000 0.204 130 S C 0.142 174.740 174.600 -0.004 0.000 1.008 130 S CA 1.015 59.212 58.200 -0.005 0.000 0.925 130 S CB -0.001 63.196 63.200 -0.005 0.000 0.903 130 S HN -0.159 8.147 8.310 -0.007 0.000 0.537 131 L N 0.000 121.221 121.223 -0.004 0.000 2.949 131 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 131 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 131 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 131 L HN 0.000 8.227 8.230 -0.004 0.000 0.502