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 2vny_1_I DATA FIRST_RESID 5 DATA SEQUENCE TTYADFIASG RTGRRNAIHD 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.756 174.700 0.093 0.000 1.109 5 T CA 0.000 62.152 62.100 0.087 0.000 1.349 5 T CB 0.000 68.948 68.868 0.134 0.000 0.612 6 T N 0.569 115.182 114.554 0.098 0.000 2.777 6 T HA -0.065 4.286 4.350 0.002 0.000 0.266 6 T C 1.426 176.209 174.700 0.138 0.000 1.040 6 T CA 1.915 64.071 62.100 0.094 0.000 1.141 6 T CB -0.696 68.213 68.868 0.069 0.000 0.868 6 T HN 0.655 nan 8.240 nan 0.000 0.444 7 Y N 2.525 122.864 120.300 0.064 0.000 2.069 7 Y HA -0.214 4.336 4.550 0.001 0.000 0.278 7 Y C 2.560 178.540 175.900 0.134 0.000 1.175 7 Y CA 1.289 59.450 58.100 0.102 0.000 1.134 7 Y CB -0.905 37.593 38.460 0.063 0.000 0.965 7 Y HN 0.177 nan 8.280 nan 0.000 0.498 8 A N 0.126 122.917 122.820 -0.048 0.000 1.933 8 A HA -0.196 4.126 4.320 0.002 0.000 0.218 8 A C 1.966 179.487 177.584 -0.105 0.000 1.175 8 A CA 1.969 53.927 52.037 -0.131 0.000 0.628 8 A CB -0.858 18.154 19.000 0.021 0.000 0.814 8 A HN 0.615 nan 8.150 nan 0.000 0.444 9 D N -1.100 119.289 120.400 -0.018 0.000 2.117 9 D HA -0.126 4.515 4.640 0.002 0.000 0.197 9 D C 1.616 177.924 176.300 0.015 0.000 0.987 9 D CA 1.139 55.140 54.000 0.002 0.000 0.829 9 D CB -0.450 40.372 40.800 0.037 0.000 0.961 9 D HN 0.436 nan 8.370 nan 0.000 0.460 10 F N 1.870 121.748 119.950 -0.121 0.000 2.069 10 F HA -0.190 4.338 4.527 0.001 0.000 0.298 10 F C 2.133 177.835 175.800 -0.163 0.000 1.113 10 F CA 1.043 58.970 58.000 -0.120 0.000 1.214 10 F CB -0.251 38.687 39.000 -0.104 0.000 0.978 10 F HN -0.153 nan 8.300 nan 0.000 0.474 11 I N 0.535 120.911 120.570 -0.323 0.000 2.361 11 I HA -0.207 3.964 4.170 0.002 0.000 0.251 11 I C 2.534 178.466 176.117 -0.308 0.000 1.133 11 I CA 1.398 62.448 61.300 -0.416 0.000 1.413 11 I CB -2.138 35.585 38.000 -0.461 0.000 1.073 11 I HN 0.244 nan 8.210 nan 0.000 0.424 12 A N 0.545 123.230 122.820 -0.226 0.000 2.167 12 A HA -0.007 4.315 4.320 0.002 0.000 0.214 12 A C 1.507 178.999 177.584 -0.154 0.000 1.151 12 A CA 0.560 52.505 52.037 -0.154 0.000 0.735 12 A CB -0.442 18.498 19.000 -0.100 0.000 0.802 12 A HN 0.512 nan 8.150 nan 0.000 0.467 13 S N -1.264 114.310 115.700 -0.211 0.000 2.632 13 S HA 0.439 4.910 4.470 0.002 0.000 0.267 13 S C 1.088 175.571 174.600 -0.194 0.000 1.276 13 S CA 0.022 58.116 58.200 -0.176 0.000 0.998 13 S CB 1.294 64.394 63.200 -0.166 0.000 0.953 13 S HN 0.523 nan 8.310 nan 0.000 0.547 14 G N 0.049 108.773 108.800 -0.127 0.000 3.061 14 G HA2 0.124 4.086 3.960 0.002 0.000 0.208 14 G HA3 0.124 4.086 3.960 0.002 0.000 0.208 14 G C 0.666 175.500 174.900 -0.111 0.000 1.175 14 G CA -0.442 44.594 45.100 -0.106 0.000 0.812 14 G HN 0.718 nan 8.290 nan 0.000 0.523 15 R N 0.013 120.416 120.500 -0.162 0.000 2.734 15 R HA 0.131 4.473 4.340 0.002 0.000 0.395 15 R C 1.390 177.582 176.300 -0.180 0.000 1.096 15 R CA 0.404 56.442 56.100 -0.104 0.000 1.071 15 R CB 0.382 30.679 30.300 -0.006 0.000 1.348 15 R HN 0.280 nan 8.270 nan 0.000 0.600 16 T N -3.859 110.500 114.554 -0.324 0.000 3.037 16 T HA 0.144 4.496 4.350 0.002 0.000 0.251 16 T C 1.138 175.785 174.700 -0.090 0.000 1.079 16 T CA 0.190 62.077 62.100 -0.354 0.000 1.067 16 T CB 0.614 69.154 68.868 -0.547 0.000 0.948 16 T HN 0.205 nan 8.240 nan 0.000 0.496 17 G N 1.078 109.835 108.800 -0.072 0.000 2.510 17 G HA2 0.509 4.470 3.960 0.002 0.000 0.280 17 G HA3 0.509 4.470 3.960 0.002 0.000 0.280 17 G C -0.472 174.433 174.900 0.007 0.000 1.386 17 G CA -1.238 43.848 45.100 -0.024 0.000 1.047 17 G HN 0.411 nan 8.290 nan 0.000 0.527 18 R N -0.224 120.282 120.500 0.009 0.000 2.537 18 R HA 0.197 4.538 4.340 0.002 0.000 0.280 18 R C -0.188 176.123 176.300 0.017 0.000 1.058 18 R CA 0.274 56.385 56.100 0.018 0.000 1.057 18 R CB 0.611 30.919 30.300 0.013 0.000 0.973 18 R HN 0.344 nan 8.270 nan 0.000 0.438 19 R N 2.148 122.664 120.500 0.027 0.000 2.294 19 R HA 0.210 4.551 4.340 0.002 0.000 0.319 19 R C -0.387 175.927 176.300 0.022 0.000 0.984 19 R CA -0.753 55.363 56.100 0.028 0.000 0.861 19 R CB 0.964 31.289 30.300 0.042 0.000 1.104 19 R HN 0.495 nan 8.270 nan 0.000 0.451 20 N N 1.445 120.156 118.700 0.020 0.000 2.530 20 N HA 0.123 4.864 4.740 0.002 0.000 0.273 20 N C -0.097 175.429 175.510 0.026 0.000 1.173 20 N CA -0.082 52.978 53.050 0.016 0.000 0.967 20 N CB 1.152 39.646 38.487 0.013 0.000 1.109 20 N HN 0.636 nan 8.380 nan 0.000 0.453 21 A N 1.810 124.642 122.820 0.020 0.000 2.547 21 A HA 0.203 4.524 4.320 0.002 0.000 0.233 21 A C 0.764 178.394 177.584 0.076 0.000 1.067 21 A CA -0.134 51.924 52.037 0.034 0.000 0.763 21 A CB -0.250 18.759 19.000 0.015 0.000 1.007 21 A HN 0.758 nan 8.150 nan 0.000 0.506 22 I N -1.475 119.156 120.570 0.102 0.000 2.924 22 I HA 0.776 4.947 4.170 0.002 0.000 0.316 22 I C 0.330 176.587 176.117 0.233 0.000 1.014 22 I CA -0.355 61.045 61.300 0.166 0.000 1.106 22 I CB 1.754 39.800 38.000 0.076 0.000 1.311 22 I HN 0.977 nan 8.210 nan 0.000 0.502 23 H N -0.801 118.271 119.070 0.004 0.000 3.826 23 H HA 0.417 4.975 4.556 0.002 0.000 0.256 23 H C -0.608 174.721 175.328 0.003 0.000 1.087 23 H CA -0.179 55.871 56.048 0.003 0.000 1.166 23 H CB 0.386 30.150 29.762 0.003 0.000 1.362 23 H HN 0.685 nan 8.280 nan 0.000 0.803 24 D N 0.000 120.148 120.400 -0.420 0.000 0.000 24 D HA 0.000 4.641 4.640 0.002 0.000 0.000 24 D CA 0.000 53.785 54.000 -0.359 0.000 0.000 24 D CB 0.000 40.707 40.800 -0.155 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000