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 1s4w_2_A DATA FIRST_RESID 1 DATA SEQUENCE KVGFFKRNRP PLEEDDEEGE 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 K HA 0.000 4.366 4.320 0.077 0.000 0.191 1 K C 0.000 176.685 176.600 0.142 0.000 0.988 1 K CA 0.000 56.337 56.287 0.084 0.000 0.838 1 K CB 0.000 32.543 32.500 0.072 0.000 1.064 2 V N 0.736 120.756 119.914 0.176 0.000 2.506 2 V HA 0.013 4.414 4.120 0.467 0.000 0.313 2 V C 0.242 176.540 176.094 0.340 0.000 1.716 2 V CA -0.397 62.091 62.300 0.313 0.000 1.690 2 V CB -1.887 30.054 31.823 0.197 0.000 1.389 2 V HN 0.418 8.686 8.190 0.131 0.000 0.483 3 G N 1.604 110.521 108.800 0.196 0.000 2.550 3 G HA2 -0.448 3.573 3.960 0.102 0.000 0.222 3 G HA3 -0.448 3.510 3.960 -0.004 0.000 0.222 3 G C 0.527 175.507 174.900 0.133 0.000 1.113 3 G CA 2.372 47.528 45.100 0.093 0.000 0.748 3 G HN 0.677 8.939 8.290 0.148 0.117 0.585 4 F N 0.181 120.187 119.950 0.093 0.000 2.077 4 F HA -0.475 4.094 4.527 0.070 0.000 0.292 4 F C 1.126 177.008 175.800 0.137 0.000 1.120 4 F CA 3.281 61.345 58.000 0.107 0.000 1.246 4 F CB -0.326 38.753 39.000 0.131 0.000 0.941 4 F HN -0.397 7.986 8.300 0.198 0.036 0.514 5 F N -4.698 115.417 119.950 0.275 0.000 2.582 5 F HA 0.030 4.780 4.527 0.127 -0.147 0.290 5 F C 0.798 176.651 175.800 0.089 0.000 1.115 5 F CA 0.593 58.678 58.000 0.143 0.000 1.445 5 F CB 1.531 40.598 39.000 0.112 0.000 1.126 5 F HN -0.825 7.901 8.300 0.709 0.000 0.574 6 K N -1.555 119.025 120.400 0.301 0.000 2.442 6 K HA -0.197 4.158 4.320 0.059 0.000 0.198 6 K C 1.596 178.181 176.600 -0.025 0.000 1.042 6 K CA 1.358 57.719 56.287 0.124 0.000 0.958 6 K CB -0.325 32.291 32.500 0.194 0.000 0.766 6 K HN -0.497 7.929 8.250 0.455 0.097 0.474 7 R N -4.055 116.429 120.500 -0.026 0.000 2.282 7 R HA 0.106 4.416 4.340 -0.051 0.000 0.195 7 R C -0.359 175.883 176.300 -0.096 0.000 0.909 7 R CA 1.427 57.495 56.100 -0.052 0.000 1.039 7 R CB 0.942 31.221 30.300 -0.035 0.000 1.015 7 R HN -0.086 8.043 8.270 0.038 0.163 0.513 8 N N -1.700 116.907 118.700 -0.154 0.000 2.313 8 N HA 0.014 4.689 4.740 -0.108 0.000 0.207 8 N C -0.409 174.931 175.510 -0.283 0.000 1.141 8 N CA -0.319 52.626 53.050 -0.176 0.000 0.830 8 N CB -0.184 38.225 38.487 -0.130 0.000 1.008 8 N HN -0.906 7.221 8.380 -0.165 0.154 0.481 9 R N 1.930 122.243 120.500 -0.312 0.000 2.763 9 R HA -0.049 4.031 4.340 -0.434 0.000 0.348 9 R C -1.158 175.038 176.300 -0.174 0.000 0.826 9 R CA -1.816 54.110 56.100 -0.290 0.000 1.109 9 R CB -1.229 28.965 30.300 -0.178 0.000 0.889 9 R HN -0.404 7.613 8.270 -0.262 0.096 0.402 10 P HA 0.102 4.475 4.420 -0.078 0.000 0.271 10 P C -1.880 175.383 177.300 -0.061 0.000 1.244 10 P CA -1.213 61.835 63.100 -0.087 0.000 0.793 10 P CB -0.681 30.982 31.700 -0.062 0.000 0.984 11 P HA -0.158 4.244 4.420 -0.030 0.000 0.282 11 P C 0.087 177.373 177.300 -0.024 0.000 1.294 11 P CA -0.120 62.962 63.100 -0.029 0.000 0.852 11 P CB 0.453 32.141 31.700 -0.021 0.000 1.287 12 L N -6.245 114.968 121.223 -0.016 0.000 4.884 12 L HA -0.264 4.071 4.340 -0.008 0.000 0.430 12 L C -0.217 176.646 176.870 -0.012 0.000 1.087 12 L CA 1.733 56.567 54.840 -0.011 0.000 1.033 12 L CB -1.051 41.003 42.059 -0.007 0.000 2.030 12 L HN 0.376 8.598 8.230 -0.015 0.000 0.762 13 E N -1.697 118.492 120.200 -0.017 0.000 2.453 13 E HA 0.015 4.357 4.350 -0.013 0.000 0.211 13 E C -0.479 176.112 176.600 -0.016 0.000 0.897 13 E CA 0.043 56.432 56.400 -0.018 0.000 1.063 13 E CB 0.770 30.452 29.700 -0.030 0.000 1.080 13 E HN -0.162 8.067 8.360 -0.020 0.118 0.512 14 E N -0.556 119.634 120.200 -0.017 0.000 2.449 14 E HA -0.302 4.039 4.350 -0.015 0.000 0.244 14 E C -1.429 175.163 176.600 -0.014 0.000 1.306 14 E CA 1.562 57.954 56.400 -0.014 0.000 0.712 14 E CB -1.699 27.995 29.700 -0.010 0.000 1.239 14 E HN -0.148 8.253 8.360 -0.018 -0.052 0.400 15 D N -2.139 118.251 120.400 -0.017 0.000 3.486 15 D HA -0.011 4.620 4.640 -0.014 0.000 0.294 15 D C -1.472 174.817 176.300 -0.018 0.000 1.593 15 D CA 0.136 54.127 54.000 -0.015 0.000 0.776 15 D CB -0.117 40.676 40.800 -0.011 0.000 1.353 15 D HN -0.446 7.859 8.370 -0.020 0.053 0.608 16 D N -0.789 119.597 120.400 -0.024 0.000 2.746 16 D HA -0.382 4.236 4.640 -0.037 0.000 0.241 16 D C -1.212 175.072 176.300 -0.028 0.000 1.140 16 D CA 1.580 55.563 54.000 -0.029 0.000 0.707 16 D CB -0.552 40.233 40.800 -0.025 0.000 1.034 16 D HN 0.293 8.647 8.370 -0.025 0.000 0.423 17 E N -5.842 114.339 120.200 -0.030 0.000 4.027 17 E HA -0.404 4.035 4.350 -0.029 -0.107 0.338 17 E C -1.460 175.132 176.600 -0.014 0.000 0.738 17 E CA 0.695 57.081 56.400 -0.024 0.000 1.334 17 E CB -0.848 28.840 29.700 -0.021 0.000 1.687 17 E HN 0.331 8.671 8.360 -0.034 0.000 0.407 18 E N -4.242 115.950 120.200 -0.013 0.000 3.687 18 E HA -0.347 4.077 4.350 -0.008 -0.079 0.319 18 E C -0.190 176.407 176.600 -0.006 0.000 0.821 18 E CA 0.651 57.046 56.400 -0.008 0.000 1.195 18 E CB -0.584 29.113 29.700 -0.005 0.000 1.605 18 E HN -0.300 8.034 8.360 -0.016 0.017 0.419 19 G N -2.931 105.864 108.800 -0.008 0.000 2.434 19 G HA2 -0.516 3.439 3.960 -0.008 0.000 0.224 19 G HA3 -0.516 3.440 3.960 -0.006 0.000 0.224 19 G C -0.519 174.379 174.900 -0.003 0.000 0.807 19 G CA 0.102 45.199 45.100 -0.006 0.000 1.113 19 G HN -0.506 7.738 8.290 -0.011 0.040 0.327 20 E N 0.000 120.198 120.200 -0.003 0.000 0.000 20 E HA 0.000 4.351 4.350 0.002 0.000 0.000 20 E CA 0.000 56.401 56.400 0.001 0.000 0.000 20 E CB 0.000 29.701 29.700 0.002 0.000 0.000 20 E HN 0.000 8.358 8.360 -0.004 0.000 0.000