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 2ww7_1_F DATA FIRST_RESID 3 DATA SEQUENCE IPEAPRDXQA YVRKXXEWVL LSTFL 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 3 I HA 0.000 4.160 4.170 -0.016 0.000 0.288 3 I C 0.000 176.178 176.117 0.102 0.000 1.063 3 I CA 0.000 61.311 61.300 0.018 0.000 1.566 3 I CB 0.000 37.977 38.000 -0.039 0.000 1.214 4 P HA 0.127 4.616 4.420 0.116 0.000 0.274 4 P C -0.661 176.839 177.300 0.333 0.000 1.237 4 P CA -0.903 62.301 63.100 0.172 0.000 0.793 4 P CB 0.731 32.515 31.700 0.139 0.000 0.977 5 E N -0.199 120.102 120.200 0.167 0.000 2.436 5 E HA -0.198 4.171 4.350 0.032 0.000 0.262 5 E C -0.167 176.368 176.600 -0.108 0.000 1.063 5 E CA 0.174 56.595 56.400 0.035 0.000 0.944 5 E CB 0.497 30.169 29.700 -0.046 0.000 0.950 5 E HN 0.105 8.528 8.360 0.105 0.000 0.444 6 A N 3.709 126.120 122.820 -0.681 0.000 2.386 6 A HA 0.014 3.455 4.320 -1.465 0.000 0.246 6 A C -1.967 175.276 177.584 -0.568 0.000 1.089 6 A CA -1.012 50.322 52.037 -1.172 0.000 0.790 6 A CB -0.771 17.327 19.000 -1.504 0.000 1.042 6 A HN 0.196 7.909 8.150 -0.727 0.000 0.497 7 P HA -0.093 4.215 4.420 -0.186 0.000 0.267 7 P C -0.690 176.514 177.300 -0.160 0.000 1.200 7 P CA 0.047 62.988 63.100 -0.264 0.000 0.772 7 P CB 0.556 32.130 31.700 -0.209 0.000 0.855 8 R N 2.815 123.264 120.500 -0.085 0.000 3.710 8 R HA -0.038 4.265 4.340 -0.061 0.000 0.201 8 R C -0.871 175.421 176.300 -0.014 0.000 1.641 8 R CA 0.232 56.302 56.100 -0.051 0.000 1.390 8 R CB -1.572 28.704 30.300 -0.040 0.000 1.341 8 R HN 0.402 8.629 8.270 -0.072 0.000 0.728 12 A N 1.311 124.055 122.820 -0.126 0.000 2.363 12 A HA 0.327 4.646 4.320 -0.003 0.000 0.270 12 A C -1.691 175.757 177.584 -0.226 0.000 1.121 12 A CA -0.096 51.892 52.037 -0.081 0.000 0.800 12 A CB 0.807 19.779 19.000 -0.047 0.000 1.052 12 A HN 0.293 8.363 8.150 -0.133 0.000 0.493 13 Y N 0.400 120.696 120.300 -0.005 0.000 2.499 13 Y HA 0.564 5.362 4.550 0.157 -0.153 0.347 13 Y C -0.133 175.906 175.900 0.232 0.000 0.987 13 Y CA -1.693 56.474 58.100 0.111 0.000 1.044 13 Y CB 3.698 42.195 38.460 0.060 0.000 1.245 13 Y HN -0.032 8.348 8.280 0.167 0.000 0.461 14 V N -1.598 118.598 119.914 0.469 0.000 2.975 14 V HA 0.611 4.955 4.120 0.375 0.000 0.318 14 V C -1.946 174.406 176.094 0.430 0.000 1.077 14 V CA -3.119 59.409 62.300 0.380 0.000 1.000 14 V CB 3.481 35.385 31.823 0.134 0.000 1.066 14 V HN 0.756 9.212 8.190 0.442 0.000 0.452 15 R N 2.383 122.978 120.500 0.158 0.000 2.255 15 R HA 0.607 4.930 4.340 -0.271 -0.146 0.326 15 R C -0.892 175.353 176.300 -0.092 0.000 0.986 15 R CA -0.930 55.076 56.100 -0.157 0.000 0.847 15 R CB 0.867 30.934 30.300 -0.388 0.000 1.111 15 R HN 0.321 8.665 8.270 0.124 0.000 0.452 20 W N 1.053 122.366 121.300 0.021 0.000 2.338 20 W HA 0.290 5.182 4.660 0.111 -0.165 0.307 20 W C 0.143 176.818 176.519 0.259 0.000 1.167 20 W CA -0.751 56.637 57.345 0.073 0.000 1.208 20 W CB 1.089 30.430 29.460 -0.197 0.000 1.228 20 W HN 0.172 8.416 8.180 0.106 0.000 0.499 21 V N -0.534 119.762 119.914 0.637 0.000 2.680 21 V HA 0.362 4.758 4.120 0.461 0.000 0.309 21 V C -1.914 174.423 176.094 0.404 0.000 1.052 21 V CA -2.865 59.727 62.300 0.487 0.000 0.908 21 V CB 2.941 34.959 31.823 0.326 0.000 1.001 21 V HN 0.636 9.199 8.190 0.621 0.000 0.431 22 L N 3.955 125.229 121.223 0.085 0.000 2.513 22 L HA -0.061 3.946 4.340 -0.768 -0.128 0.272 22 L C 1.720 178.574 176.870 -0.026 0.000 1.187 22 L CA 0.801 55.465 54.840 -0.293 0.000 0.895 22 L CB -0.318 41.567 42.059 -0.289 0.000 1.147 22 L HN 0.198 8.500 8.230 0.119 0.000 0.483 23 L N 5.922 127.122 121.223 -0.037 0.000 2.079 23 L HA -0.266 4.255 4.340 0.302 0.000 0.210 23 L C 0.870 177.789 176.870 0.082 0.000 1.081 23 L CA 2.861 57.778 54.840 0.127 0.000 0.752 23 L CB 0.172 42.266 42.059 0.058 0.000 0.896 23 L HN 0.420 8.444 8.230 -0.161 0.110 0.433 24 S N -3.205 112.476 115.700 -0.030 0.000 2.465 24 S HA -0.378 4.090 4.470 -0.004 0.000 0.241 24 S C 1.850 176.416 174.600 -0.057 0.000 1.000 24 S CA 2.938 61.122 58.200 -0.027 0.000 0.964 24 S CB -0.777 62.387 63.200 -0.061 0.000 0.763 24 S HN 0.368 8.627 8.310 -0.085 0.000 0.512 25 T N 1.850 116.324 114.554 -0.133 0.000 3.007 25 T HA -0.214 3.995 4.350 -0.236 0.000 0.270 25 T C 0.806 175.204 174.700 -0.503 0.000 1.107 25 T CA 3.074 64.977 62.100 -0.329 0.000 1.118 25 T CB -0.259 68.355 68.868 -0.424 0.000 0.889 25 T HN -0.429 7.714 8.240 -0.115 0.028 0.506 26 F N -1.944 118.003 119.950 -0.005 0.000 2.695 26 F HA 0.074 4.602 4.527 0.003 0.000 0.303 26 F C -0.279 175.520 175.800 -0.002 0.000 1.091 26 F CA 0.733 58.733 58.000 0.001 0.000 1.300 26 F CB 0.703 39.708 39.000 0.008 0.000 1.071 26 F HN -0.485 7.809 8.300 0.063 0.044 0.578 27 L N 0.000 121.285 121.223 0.103 0.000 0.000 27 L HA 0.000 4.381 4.340 0.069 0.000 0.000 27 L CA 0.000 54.875 54.840 0.058 0.000 0.000 27 L CB 0.000 42.084 42.059 0.042 0.000 0.000 27 L HN 0.000 8.105 8.230 0.063 0.163 0.000