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 2ojn_1_A DATA FIRST_RESID 1 DATA SEQUENCE FFHHIFRPIV HVGKTIHRLV TG 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 F HA 0.000 4.206 4.527 -0.536 0.000 0.279 1 F C 0.000 175.590 175.800 -0.351 0.000 0.967 1 F CA 0.000 57.766 58.000 -0.390 0.000 1.383 1 F CB 0.000 38.882 39.000 -0.197 0.000 1.145 2 F N 2.664 122.766 119.950 0.254 0.000 2.727 2 F HA 0.015 4.643 4.527 0.169 0.000 0.349 2 F C -0.696 175.239 175.800 0.225 0.000 1.172 2 F CA -0.585 57.528 58.000 0.189 0.000 1.355 2 F CB -2.128 36.955 39.000 0.139 0.000 1.546 2 F HN 0.117 8.380 8.300 -0.062 0.000 0.596 3 H N -1.133 118.067 119.070 0.217 0.000 3.046 3 H HA 0.218 4.927 4.556 0.256 0.000 0.262 3 H C -0.482 175.037 175.328 0.318 0.000 1.044 3 H CA 0.267 56.447 56.048 0.221 0.000 1.209 3 H CB 2.134 31.979 29.762 0.139 0.000 1.507 3 H HN 0.025 8.357 8.280 0.246 0.096 0.507 4 H N -2.278 116.926 119.070 0.223 0.000 2.553 4 H HA 0.033 4.659 4.556 0.117 0.000 0.276 4 H C 1.280 176.665 175.328 0.093 0.000 0.979 4 H CA 0.794 56.921 56.048 0.131 0.000 1.268 4 H CB 1.354 31.180 29.762 0.106 0.000 1.450 4 H HN -0.746 7.709 8.280 0.291 0.000 0.527 5 I N -6.301 114.441 120.570 0.286 0.000 2.761 5 I HA -0.168 4.067 4.170 0.109 0.000 0.261 5 I C -0.672 175.495 176.117 0.083 0.000 1.198 5 I CA 1.537 62.947 61.300 0.183 0.000 1.482 5 I CB 0.510 38.678 38.000 0.280 0.000 1.100 5 I HN -0.206 8.208 8.210 0.340 0.000 0.445 6 F N -1.415 118.571 119.950 0.061 0.000 2.631 6 F HA 0.316 4.848 4.527 0.009 0.000 0.328 6 F C -0.144 175.620 175.800 -0.059 0.000 1.067 6 F CA -2.066 55.936 58.000 0.004 0.000 0.969 6 F CB 2.971 41.976 39.000 0.009 0.000 1.332 6 F HN -0.764 7.693 8.300 0.312 0.030 0.490 7 R N 1.894 122.533 120.500 0.232 0.000 3.213 7 R HA 0.012 4.366 4.340 0.023 0.000 0.284 7 R C -1.466 174.802 176.300 -0.053 0.000 1.096 7 R CA -0.376 55.772 56.100 0.080 0.000 1.168 7 R CB -0.981 29.397 30.300 0.131 0.000 1.133 7 R HN 0.193 8.706 8.270 0.404 0.000 0.540 8 P HA 0.135 4.252 4.420 -0.505 0.000 0.237 8 P C -0.847 176.482 177.300 0.048 0.000 1.788 8 P CA -0.343 62.709 63.100 -0.081 0.000 1.061 8 P CB -1.756 30.012 31.700 0.112 0.000 1.967 9 I N -0.242 120.332 120.570 0.008 0.000 3.702 9 I HA 0.087 4.316 4.170 0.098 0.000 0.305 9 I C -0.871 175.347 176.117 0.168 0.000 1.346 9 I CA -0.661 60.690 61.300 0.085 0.000 1.258 9 I CB -1.660 36.346 38.000 0.011 0.000 1.121 9 I HN -0.133 7.962 8.210 -0.125 0.040 0.437 10 V N 1.266 121.328 119.914 0.247 0.000 3.630 10 V HA -0.298 3.951 4.120 0.214 0.000 0.273 10 V C -0.044 176.157 176.094 0.179 0.000 1.248 10 V CA -0.088 62.346 62.300 0.224 0.000 1.170 10 V CB 0.136 32.101 31.823 0.236 0.000 0.899 10 V HN -0.434 7.798 8.190 0.264 0.117 0.457 11 H N 1.731 120.835 119.070 0.056 0.000 3.479 11 H HA -0.323 4.247 4.556 0.023 0.000 0.303 11 H C 1.647 176.985 175.328 0.017 0.000 0.983 11 H CA 3.671 59.735 56.048 0.028 0.000 0.975 11 H CB 0.206 29.981 29.762 0.022 0.000 1.701 11 H HN -0.246 8.092 8.280 0.260 0.097 1.018 12 V N -5.443 114.611 119.914 0.234 0.000 2.636 12 V HA -0.414 3.800 4.120 0.156 0.000 0.258 12 V C 1.781 177.931 176.094 0.093 0.000 1.092 12 V CA 2.121 64.474 62.300 0.088 0.000 1.110 12 V CB -0.594 31.174 31.823 -0.091 0.000 0.685 12 V HN 0.004 8.170 8.190 -0.040 0.000 0.481 13 G N -0.600 108.261 108.800 0.100 0.000 2.545 13 G HA2 -0.425 3.577 3.960 0.069 0.000 0.222 13 G HA3 -0.425 3.590 3.960 0.092 0.000 0.222 13 G C 1.249 176.202 174.900 0.088 0.000 1.126 13 G CA 2.222 47.373 45.100 0.085 0.000 0.754 13 G HN 0.136 8.448 8.290 0.123 0.051 0.583 14 K N 0.282 120.719 120.400 0.063 0.000 2.186 14 K HA 0.014 4.276 4.320 -0.096 0.000 0.202 14 K C 2.147 178.794 176.600 0.079 0.000 1.052 14 K CA 1.882 58.163 56.287 -0.010 0.000 0.965 14 K CB -0.074 32.382 32.500 -0.073 0.000 0.746 14 K HN 0.162 8.348 8.250 0.089 0.118 0.457 15 T N 2.739 117.353 114.554 0.100 0.000 2.452 15 T HA -0.395 4.005 4.350 0.085 0.000 0.251 15 T C 2.086 176.840 174.700 0.090 0.000 1.232 15 T CA 4.862 67.016 62.100 0.091 0.000 1.226 15 T CB -0.199 68.717 68.868 0.079 0.000 0.864 15 T HN -0.803 7.393 8.240 0.124 0.118 0.399 16 I N 0.982 121.595 120.570 0.072 0.000 2.181 16 I HA -0.450 3.742 4.170 0.036 0.000 0.247 16 I C 1.461 177.632 176.117 0.089 0.000 1.081 16 I CA 2.257 63.590 61.300 0.056 0.000 1.340 16 I CB -0.332 37.689 38.000 0.034 0.000 1.036 16 I HN -0.426 7.819 8.210 0.058 0.000 0.417 17 H N 0.602 119.670 119.070 -0.004 0.000 2.426 17 H HA -0.412 4.134 4.556 -0.018 0.000 0.298 17 H C 1.564 176.888 175.328 -0.005 0.000 1.107 17 H CA 3.415 59.456 56.048 -0.010 0.000 1.298 17 H CB 0.129 29.884 29.762 -0.012 0.000 1.377 17 H HN -0.556 7.841 8.280 0.201 0.003 0.519 18 R N -2.107 118.552 120.500 0.265 0.000 2.237 18 R HA -0.232 4.257 4.340 0.248 0.000 0.219 18 R C 1.276 177.630 176.300 0.089 0.000 1.080 18 R CA 2.003 58.211 56.100 0.179 0.000 0.995 18 R CB -0.291 30.069 30.300 0.100 0.000 0.875 18 R HN 0.453 8.598 8.270 0.206 0.248 0.462 19 L N -2.887 118.370 121.223 0.056 0.000 2.463 19 L HA -0.053 4.299 4.340 0.021 0.000 0.219 19 L C 1.819 178.683 176.870 -0.010 0.000 1.088 19 L CA 2.341 57.192 54.840 0.019 0.000 0.849 19 L CB 0.471 42.539 42.059 0.015 0.000 1.012 19 L HN -0.242 7.840 8.230 0.068 0.188 0.468 20 V N -3.125 116.766 119.914 -0.039 0.000 2.453 20 V HA -0.208 3.877 4.120 -0.060 0.000 0.247 20 V C 1.221 177.259 176.094 -0.093 0.000 1.048 20 V CA 3.586 65.837 62.300 -0.083 0.000 1.049 20 V CB 0.331 32.067 31.823 -0.144 0.000 0.672 20 V HN -0.183 7.892 8.190 -0.029 0.098 0.457 21 T N 0.173 114.664 114.554 -0.105 0.000 3.010 21 T HA -0.011 4.290 4.350 -0.081 0.000 0.252 21 T C 0.322 175.015 174.700 -0.011 0.000 1.047 21 T CA 2.370 64.428 62.100 -0.070 0.000 1.140 21 T CB 0.417 69.240 68.868 -0.075 0.000 0.885 21 T HN -0.384 7.792 8.240 -0.106 0.000 0.464 22 G N 0.000 108.808 108.800 0.014 0.000 5.446 22 G HA2 0.000 nan 3.960 nan 0.000 0.244 22 G HA3 0.000 4.012 3.960 0.032 -0.033 0.244 22 G CA 0.000 45.112 45.100 0.019 0.000 0.502 22 G HN 0.000 8.207 8.290 0.026 0.098 0.925