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 1tzs_1_P DATA FIRST_RESID 1 DATA SEQUENCE GSLHRVPLR 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.867 174.900 -0.055 0.000 0.946 1 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 2 S N 1.134 116.781 115.700 -0.089 0.000 2.532 2 S HA 0.829 5.299 4.470 -0.001 0.000 0.301 2 S C -0.284 174.103 174.600 -0.355 0.000 1.083 2 S CA -0.706 57.376 58.200 -0.196 0.000 1.025 2 S CB 1.042 64.126 63.200 -0.193 0.000 1.056 2 S HN 0.567 nan 8.310 nan 0.000 0.494 3 L N 4.855 125.860 121.223 -0.363 0.000 2.313 3 L HA 0.493 4.833 4.340 -0.001 0.000 0.283 3 L C -0.510 176.098 176.870 -0.436 0.000 1.013 3 L CA -0.816 53.828 54.840 -0.327 0.000 0.816 3 L CB 1.270 43.244 42.059 -0.142 0.000 1.236 3 L HN 0.663 nan 8.230 nan 0.000 0.419 4 H N 4.092 123.162 119.070 -0.000 0.000 2.724 4 H HA 0.326 4.882 4.556 -0.000 0.000 0.278 4 H C -0.402 174.926 175.328 -0.000 0.000 1.159 4 H CA -0.490 55.558 56.048 -0.000 0.000 1.254 4 H CB 0.541 30.303 29.762 -0.000 0.000 1.412 4 H HN 0.414 nan 8.280 nan 0.000 0.488 5 R N 1.608 122.143 120.500 0.059 0.000 2.308 5 R HA 0.410 4.749 4.340 -0.001 0.000 0.305 5 R C -0.404 175.921 176.300 0.042 0.000 1.053 5 R CA -0.632 55.489 56.100 0.036 0.000 0.957 5 R CB 1.382 31.689 30.300 0.012 0.000 1.022 5 R HN 0.187 nan 8.270 nan 0.000 0.461 6 V N 5.177 125.110 119.914 0.032 0.000 2.325 6 V HA 0.238 4.358 4.120 -0.001 0.000 0.280 6 V C -2.017 174.087 176.094 0.017 0.000 1.016 6 V CA -1.899 60.416 62.300 0.026 0.000 0.818 6 V CB 1.316 33.154 31.823 0.025 0.000 1.019 6 V HN 0.708 nan 8.190 nan 0.000 0.434 7 P HA 0.366 nan 4.420 nan 0.000 0.268 7 P C -0.875 176.430 177.300 0.008 0.000 1.205 7 P CA 0.035 63.141 63.100 0.009 0.000 0.771 7 P CB 0.549 32.254 31.700 0.008 0.000 0.858 8 L N 3.076 124.303 121.223 0.006 0.000 2.370 8 L HA 0.633 4.972 4.340 -0.001 0.000 0.266 8 L C 0.497 177.369 176.870 0.004 0.000 1.002 8 L CA -0.858 53.985 54.840 0.005 0.000 0.818 8 L CB 2.280 44.343 42.059 0.005 0.000 1.325 8 L HN 0.357 nan 8.230 nan 0.000 0.418 9 R N 0.000 120.502 120.500 0.004 0.000 2.786 9 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 9 R CA 0.000 56.102 56.100 0.003 0.000 0.921 9 R CB 0.000 30.302 30.300 0.003 0.000 0.687 9 R HN 0.000 nan 8.270 nan 0.000 0.535