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 1mt7_1_P DATA FIRST_RESID 1 DATA SEQUENCE VSQNYPIV 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.082 176.094 -0.020 0.000 1.182 1 V CA 0.000 62.294 62.300 -0.009 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 2 S N 1.967 117.647 115.700 -0.032 0.000 2.563 2 S HA 0.127 4.593 4.470 -0.008 0.000 0.294 2 S C -0.155 174.390 174.600 -0.092 0.000 1.279 2 S CA 0.518 58.688 58.200 -0.050 0.000 1.069 2 S CB 0.220 63.390 63.200 -0.050 0.000 0.828 2 S HN 0.433 nan 8.310 nan 0.000 0.497 3 Q N 3.568 123.294 119.800 -0.122 0.000 2.316 3 Q HA 0.444 4.779 4.340 -0.008 0.000 0.264 3 Q C -1.269 174.471 176.000 -0.434 0.000 0.987 3 Q CA -0.608 55.028 55.803 -0.278 0.000 0.852 3 Q CB 1.481 30.137 28.738 -0.137 0.000 1.287 3 Q HN 0.726 nan 8.270 nan 0.000 0.448 4 N N 1.604 119.904 118.700 -0.667 0.000 2.480 4 N HA 0.248 4.983 4.740 -0.008 0.000 0.289 4 N C -1.621 173.511 175.510 -0.630 0.000 1.073 4 N CA -0.454 52.299 53.050 -0.496 0.000 0.885 4 N CB 1.046 39.390 38.487 -0.237 0.000 1.421 4 N HN 0.454 nan 8.380 nan 0.000 0.503 5 Y N 0.990 121.290 120.300 -0.000 0.000 2.839 5 Y HA 0.317 4.867 4.550 -0.000 0.000 0.361 5 Y C -1.686 174.214 175.900 -0.000 0.000 1.008 5 Y CA -1.900 56.200 58.100 -0.000 0.000 1.534 5 Y CB -0.606 37.853 38.460 -0.000 0.000 1.395 5 Y HN 0.382 nan 8.280 nan 0.000 0.534 6 P HA 0.377 nan 4.420 nan 0.000 0.278 6 P C -0.443 176.898 177.300 0.067 0.000 1.238 6 P CA -0.047 63.089 63.100 0.060 0.000 0.794 6 P CB 2.137 33.851 31.700 0.023 0.000 0.955 7 I N 1.909 122.511 120.570 0.054 0.000 2.466 7 I HA 0.183 4.348 4.170 -0.008 0.000 0.289 7 I C 0.873 177.007 176.117 0.028 0.000 1.026 7 I CA -1.264 60.063 61.300 0.044 0.000 1.078 7 I CB 2.238 40.263 38.000 0.043 0.000 1.249 7 I HN 0.211 nan 8.210 nan 0.000 0.429 8 V N 0.000 119.928 119.914 0.023 0.000 2.409 8 V HA 0.000 4.115 4.120 -0.008 0.000 0.244 8 V CA 0.000 62.309 62.300 0.016 0.000 1.235 8 V CB 0.000 31.831 31.823 0.013 0.000 1.184 8 V HN 0.000 nan 8.190 nan 0.000 0.556