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 1bx2_1_F DATA FIRST_RESID 86 DATA SEQUENCE NPVVHFFKNI VTPR 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 86 N HA 0.000 nan 4.740 nan 0.000 0.220 86 N C 0.000 175.515 175.510 0.008 0.000 1.280 86 N CA 0.000 53.055 53.050 0.008 0.000 0.885 86 N CB 0.000 38.490 38.487 0.005 0.000 1.341 87 P HA 0.238 nan 4.420 nan 0.000 0.267 87 P C -1.042 176.253 177.300 -0.008 0.000 1.201 87 P CA -0.170 62.924 63.100 -0.010 0.000 0.775 87 P CB 0.365 32.052 31.700 -0.022 0.000 0.854 88 V N 2.383 122.287 119.914 -0.016 0.000 2.483 88 V HA 0.199 4.319 4.120 0.000 0.000 0.295 88 V C 0.206 176.277 176.094 -0.039 0.000 1.035 88 V CA -0.809 61.498 62.300 0.012 0.000 0.896 88 V CB 1.950 33.827 31.823 0.089 0.000 0.986 88 V HN 0.264 nan 8.190 nan 0.000 0.447 89 V N 4.347 124.283 119.914 0.036 0.000 2.488 89 V HA 0.223 4.343 4.120 0.000 0.000 0.277 89 V C 0.126 176.347 176.094 0.211 0.000 1.046 89 V CA -0.300 62.032 62.300 0.054 0.000 0.986 89 V CB 0.221 32.090 31.823 0.078 0.000 0.989 89 V HN 0.822 nan 8.190 nan 0.000 0.475 90 H N 4.696 123.829 119.070 0.106 0.000 2.527 90 H HA 0.458 5.014 4.556 0.000 0.000 0.321 90 H C -0.369 175.057 175.328 0.162 0.000 1.087 90 H CA -0.671 55.438 56.048 0.102 0.000 1.337 90 H CB 1.199 30.969 29.762 0.013 0.000 1.440 90 H HN 0.672 nan 8.280 nan 0.000 0.490 91 F N 1.044 121.092 119.950 0.164 0.000 2.432 91 F HA 0.358 4.885 4.527 0.000 0.000 0.329 91 F C -0.997 174.888 175.800 0.142 0.000 1.076 91 F CA -1.594 56.489 58.000 0.139 0.000 1.018 91 F CB 0.534 39.589 39.000 0.091 0.000 1.201 91 F HN 0.301 nan 8.300 nan 0.000 0.489 92 F N 3.766 123.710 119.950 -0.011 0.000 2.438 92 F HA 0.308 4.835 4.527 0.000 0.000 0.360 92 F C 0.633 176.382 175.800 -0.084 0.000 1.118 92 F CA -0.399 57.533 58.000 -0.114 0.000 1.164 92 F CB 0.355 39.353 39.000 -0.004 0.000 1.131 92 F HN 0.613 nan 8.300 nan 0.000 0.527 93 K N 4.776 124.878 120.400 -0.497 0.000 2.451 93 K HA 0.031 4.351 4.320 0.000 0.000 0.280 93 K C -0.238 176.355 176.600 -0.012 0.000 1.020 93 K CA -0.260 55.910 56.287 -0.196 0.000 1.008 93 K CB 0.265 32.567 32.500 -0.330 0.000 0.917 93 K HN 0.609 nan 8.250 nan 0.000 0.478 94 N N 2.601 121.382 118.700 0.136 0.000 2.515 94 N HA 0.300 5.040 4.740 0.000 0.000 0.279 94 N C -0.713 174.837 175.510 0.068 0.000 1.164 94 N CA -0.351 52.777 53.050 0.130 0.000 0.982 94 N CB 0.762 39.330 38.487 0.135 0.000 1.170 94 N HN 0.398 nan 8.380 nan 0.000 0.474 95 I N 0.829 121.436 120.570 0.063 0.000 2.828 95 I HA 0.365 4.535 4.170 0.000 0.000 0.302 95 I C -0.204 175.936 176.117 0.039 0.000 1.101 95 I CA -0.850 60.472 61.300 0.036 0.000 1.031 95 I CB 1.751 39.762 38.000 0.020 0.000 1.231 95 I HN 0.253 nan 8.210 nan 0.000 0.427 96 V N 2.539 122.469 119.914 0.028 0.000 3.751 96 V HA 0.582 4.702 4.120 0.000 0.000 0.279 96 V C 0.164 176.272 176.094 0.023 0.000 1.010 96 V CA -0.056 62.259 62.300 0.025 0.000 1.015 96 V CB 0.755 32.589 31.823 0.019 0.000 1.240 96 V HN 0.885 nan 8.190 nan 0.000 0.438 97 T N -1.668 112.898 114.554 0.019 0.000 3.335 97 T HA 0.461 4.811 4.350 0.000 0.000 0.321 97 T C -2.850 171.858 174.700 0.013 0.000 0.960 97 T CA -1.310 60.801 62.100 0.017 0.000 1.034 97 T CB 1.057 69.937 68.868 0.020 0.000 1.040 97 T HN 0.547 nan 8.240 nan 0.000 0.454 98 P HA 0.063 nan 4.420 nan 0.000 0.259 98 P C 0.139 177.444 177.300 0.008 0.000 1.155 98 P CA 0.031 63.137 63.100 0.009 0.000 0.759 98 P CB 0.395 32.099 31.700 0.007 0.000 0.753 99 R N 0.000 120.505 120.500 0.008 0.000 2.786 99 R HA 0.000 4.340 4.340 0.000 0.000 0.208 99 R CA 0.000 56.104 56.100 0.007 0.000 0.921 99 R CB 0.000 30.304 30.300 0.007 0.000 0.687 99 R HN 0.000 nan 8.270 nan 0.000 0.535