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 2vlr_1_H DATA FIRST_RESID 1 DATA SEQUENCE GILGFVFTL 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 0.000 174.893 174.900 -0.012 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 I N -0.247 120.308 120.570 -0.024 0.000 3.276 2 I HA 0.666 4.836 4.170 -0.000 0.000 0.306 2 I C 0.238 176.321 176.117 -0.058 0.000 1.060 2 I CA -1.013 60.259 61.300 -0.046 0.000 1.133 2 I CB 0.576 38.541 38.000 -0.059 0.000 1.473 2 I HN 0.359 nan 8.210 nan 0.000 0.649 3 L N 1.811 122.965 121.223 -0.116 0.000 2.461 3 L HA 0.184 4.524 4.340 -0.000 0.000 0.272 3 L C 1.499 178.291 176.870 -0.131 0.000 1.197 3 L CA 0.334 55.062 54.840 -0.187 0.000 0.836 3 L CB 0.788 42.587 42.059 -0.433 0.000 1.105 3 L HN 0.920 nan 8.230 nan 0.000 0.477 4 G N 2.248 111.036 108.800 -0.020 0.000 2.838 4 G HA2 0.082 4.042 3.960 -0.000 0.000 0.210 4 G HA3 0.082 4.042 3.960 -0.000 0.000 0.210 4 G C 0.022 175.023 174.900 0.167 0.000 1.153 4 G CA -0.051 45.102 45.100 0.087 0.000 0.778 4 G HN 0.476 nan 8.290 nan 0.000 0.539 5 F N 0.320 120.309 119.950 0.065 0.000 2.546 5 F HA 0.790 5.317 4.527 0.000 0.000 0.320 5 F C -0.629 175.244 175.800 0.121 0.000 1.076 5 F CA -2.317 55.744 58.000 0.102 0.000 0.928 5 F CB 1.774 40.853 39.000 0.131 0.000 1.189 5 F HN 0.063 nan 8.300 nan 0.000 0.465 6 V N 1.005 121.037 119.914 0.198 0.000 3.049 6 V HA 0.916 5.036 4.120 -0.000 0.000 0.309 6 V C -1.599 174.579 176.094 0.140 0.000 1.148 6 V CA -1.358 60.900 62.300 -0.071 0.000 0.990 6 V CB 1.828 33.558 31.823 -0.155 0.000 1.039 6 V HN 1.224 nan 8.190 nan 0.000 0.430 7 F N -0.140 119.836 119.950 0.043 0.000 2.635 7 F HA 0.785 5.312 4.527 -0.000 0.000 0.314 7 F C -0.133 175.683 175.800 0.028 0.000 1.119 7 F CA -0.406 57.627 58.000 0.054 0.000 1.000 7 F CB 0.824 39.878 39.000 0.091 0.000 1.278 7 F HN 0.822 nan 8.300 nan 0.000 0.446 8 T N 1.439 116.089 114.554 0.160 0.000 2.913 8 T HA 0.564 4.914 4.350 -0.000 0.000 0.297 8 T C 0.335 175.120 174.700 0.140 0.000 1.029 8 T CA -0.706 61.447 62.100 0.089 0.000 1.104 8 T CB 0.923 69.828 68.868 0.061 0.000 0.964 8 T HN 0.752 nan 8.240 nan 0.000 0.532 9 L N 0.000 121.275 121.223 0.087 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.889 54.840 0.081 0.000 0.813 9 L CB 0.000 42.087 42.059 0.047 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502