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 1tvh_1_C DATA FIRST_RESID 1 DATA SEQUENCE IMDQVPFSV 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.120 176.117 0.005 0.000 1.063 1 I CA 0.000 61.303 61.300 0.004 0.000 1.566 1 I CB 0.000 38.003 38.000 0.004 0.000 1.214 2 M N 3.303 122.907 119.600 0.006 0.000 2.198 2 M HA 0.219 4.699 4.480 0.001 0.000 0.315 2 M C 0.283 176.588 176.300 0.009 0.000 1.134 2 M CA 0.365 55.669 55.300 0.008 0.000 1.171 2 M CB 0.225 32.830 32.600 0.008 0.000 1.413 2 M HN 0.648 nan 8.290 nan 0.000 0.467 3 D N 0.435 120.842 120.400 0.011 0.000 2.384 3 D HA 0.076 4.716 4.640 0.001 0.000 0.244 3 D C -0.189 176.120 176.300 0.016 0.000 1.251 3 D CA -0.014 53.994 54.000 0.014 0.000 0.961 3 D CB 0.766 41.576 40.800 0.016 0.000 1.116 3 D HN 0.332 nan 8.370 nan 0.000 0.484 4 Q N -0.293 119.518 119.800 0.019 0.000 2.397 4 Q HA 0.141 4.482 4.340 0.001 0.000 0.193 4 Q C -0.200 175.819 176.000 0.032 0.000 1.083 4 Q CA -0.574 55.243 55.803 0.024 0.000 1.108 4 Q CB 0.080 28.833 28.738 0.024 0.000 1.172 4 Q HN 0.315 nan 8.270 nan 0.000 0.617 5 V N 3.728 123.664 119.914 0.035 0.000 2.539 5 V HA 0.003 4.123 4.120 0.001 0.000 0.300 5 V C -1.754 174.378 176.094 0.063 0.000 1.019 5 V CA -0.850 61.474 62.300 0.040 0.000 1.160 5 V CB -0.038 31.805 31.823 0.034 0.000 0.901 5 V HN 0.605 nan 8.190 nan 0.000 0.481 6 P HA 0.145 nan 4.420 nan 0.000 0.271 6 P C -0.648 176.727 177.300 0.124 0.000 1.218 6 P CA -0.300 62.851 63.100 0.084 0.000 0.780 6 P CB 0.533 32.265 31.700 0.052 0.000 0.901 7 F N 1.478 121.428 119.950 -0.000 0.000 2.443 7 F HA 0.085 4.612 4.527 -0.000 0.000 0.353 7 F C 0.837 176.637 175.800 -0.000 0.000 1.101 7 F CA 0.078 58.078 58.000 -0.000 0.000 1.226 7 F CB 0.732 39.732 39.000 -0.000 0.000 1.140 7 F HN 0.269 nan 8.300 nan 0.000 0.557 8 S N 4.499 119.965 115.700 -0.391 0.000 2.558 8 S HA 0.152 4.623 4.470 0.001 0.000 0.288 8 S C 0.129 174.657 174.600 -0.119 0.000 1.318 8 S CA -0.565 57.482 58.200 -0.255 0.000 1.056 8 S CB 0.620 63.624 63.200 -0.325 0.000 0.853 8 S HN 0.629 nan 8.310 nan 0.000 0.505 9 V N 0.000 119.888 119.914 -0.043 0.000 2.409 9 V HA 0.000 4.120 4.120 0.001 0.000 0.244 9 V CA 0.000 62.303 62.300 0.004 0.000 1.235 9 V CB 0.000 31.827 31.823 0.007 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556