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 2fcg_1_F DATA FIRST_RESID 13 DATA SEQUENCE IGKEFKRIVQ RIKDFLRNLV PRTES 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 13 I HA 0.000 4.183 4.170 0.021 0.000 0.288 13 I C 0.000 176.129 176.117 0.020 0.000 1.063 13 I CA 0.000 61.311 61.300 0.018 0.000 1.566 13 I CB 0.000 38.011 38.000 0.018 0.000 1.214 14 G N 3.406 112.223 108.800 0.028 0.000 2.760 14 G HA2 0.121 4.094 3.960 0.021 0.000 0.296 14 G HA3 0.121 4.096 3.960 0.025 0.000 0.296 14 G C -1.752 173.171 174.900 0.038 0.000 1.427 14 G CA -0.277 44.840 45.100 0.027 0.000 1.109 14 G HN -0.112 8.199 8.290 0.035 0.000 0.553 15 K N 1.708 122.125 120.400 0.029 0.000 2.378 15 K HA 0.125 4.469 4.320 0.040 0.000 0.288 15 K C -0.795 175.822 176.600 0.028 0.000 1.057 15 K CA 0.364 56.667 56.287 0.027 0.000 0.971 15 K CB 0.616 33.120 32.500 0.008 0.000 0.975 15 K HN 0.176 8.439 8.250 0.020 0.000 0.475 16 E N 2.892 123.122 120.200 0.051 0.000 3.902 16 E HA 0.001 4.366 4.350 0.026 0.000 0.247 16 E C 0.557 177.196 176.600 0.066 0.000 1.284 16 E CA 0.358 56.791 56.400 0.055 0.000 1.773 16 E CB 0.691 30.437 29.700 0.076 0.000 1.684 16 E HN 0.319 8.725 8.360 0.076 0.000 0.762 17 F N 1.543 121.487 119.950 -0.010 0.000 2.259 17 F HA -0.145 4.373 4.527 -0.015 0.000 0.298 17 F C 0.740 176.532 175.800 -0.014 0.000 1.088 17 F CA 2.102 60.094 58.000 -0.013 0.000 1.358 17 F CB 0.570 39.563 39.000 -0.011 0.000 1.040 17 F HN 0.198 8.669 8.300 0.284 0.000 0.505 18 K N -0.310 119.905 120.400 -0.309 0.000 2.209 18 K HA -0.398 3.475 4.320 -0.744 0.000 0.204 18 K C 1.624 178.011 176.600 -0.355 0.000 1.048 18 K CA 2.612 58.652 56.287 -0.412 0.000 0.940 18 K CB -0.427 32.028 32.500 -0.076 0.000 0.729 18 K HN 0.142 8.410 8.250 0.064 0.020 0.451 19 R N -1.483 118.877 120.500 -0.233 0.000 2.080 19 R HA -0.297 3.967 4.340 -0.126 0.000 0.236 19 R C 2.117 178.294 176.300 -0.205 0.000 1.137 19 R CA 3.210 59.212 56.100 -0.164 0.000 0.943 19 R CB -0.553 29.687 30.300 -0.100 0.000 0.846 19 R HN -0.649 7.389 8.270 -0.175 0.127 0.431 20 I N -2.313 118.097 120.570 -0.266 0.000 2.361 20 I HA -0.307 3.759 4.170 -0.174 0.000 0.251 20 I C 1.090 177.039 176.117 -0.280 0.000 1.133 20 I CA 2.635 63.789 61.300 -0.242 0.000 1.413 20 I CB -0.062 37.809 38.000 -0.215 0.000 1.073 20 I HN -0.707 7.327 8.210 -0.293 0.000 0.424 21 V N 0.534 120.203 119.914 -0.409 0.000 2.358 21 V HA -0.585 3.384 4.120 -0.251 0.000 0.246 21 V C 1.551 177.538 176.094 -0.178 0.000 1.047 21 V CA 4.636 66.748 62.300 -0.313 0.000 1.035 21 V CB -0.357 31.224 31.823 -0.404 0.000 0.658 21 V HN -0.858 6.866 8.190 -0.574 0.121 0.452 22 Q N -1.726 117.976 119.800 -0.164 0.000 2.308 22 Q HA -0.375 3.925 4.340 -0.067 0.000 0.209 22 Q C 2.313 178.274 176.000 -0.065 0.000 0.985 22 Q CA 3.228 58.976 55.803 -0.091 0.000 0.881 22 Q CB -0.227 28.463 28.738 -0.080 0.000 0.917 22 Q HN -0.094 8.050 8.270 -0.210 0.000 0.443 23 R N -2.614 117.827 120.500 -0.098 0.000 2.090 23 R HA -0.182 4.133 4.340 -0.040 0.000 0.228 23 R C 2.508 178.766 176.300 -0.070 0.000 1.110 23 R CA 2.118 58.167 56.100 -0.086 0.000 0.973 23 R CB -0.283 29.931 30.300 -0.143 0.000 0.869 23 R HN -0.567 7.445 8.270 -0.139 0.175 0.440 24 I N -3.482 117.024 120.570 -0.107 0.000 2.716 24 I HA -0.121 3.997 4.170 -0.086 0.000 0.259 24 I C 1.256 177.443 176.117 0.117 0.000 1.172 24 I CA 2.601 63.877 61.300 -0.039 0.000 1.478 24 I CB -0.595 37.346 38.000 -0.099 0.000 1.104 24 I HN -0.303 7.726 8.210 -0.132 0.102 0.439 25 K N 0.298 120.726 120.400 0.047 0.000 2.020 25 K HA -0.386 3.967 4.320 0.055 0.000 0.212 25 K C 2.665 179.313 176.600 0.079 0.000 1.050 25 K CA 3.228 59.546 56.287 0.052 0.000 0.929 25 K CB -0.789 31.720 32.500 0.016 0.000 0.714 25 K HN -0.216 8.032 8.250 -0.004 0.000 0.443 26 D N -2.626 117.825 120.400 0.085 0.000 2.269 26 D HA -0.141 4.529 4.640 0.051 0.000 0.208 26 D C 1.725 178.100 176.300 0.124 0.000 0.963 26 D CA 1.875 55.924 54.000 0.081 0.000 0.864 26 D CB 0.007 40.846 40.800 0.064 0.000 0.936 26 D HN -0.793 7.620 8.370 0.071 0.000 0.505 27 F N 1.825 121.765 119.950 -0.016 0.000 2.065 27 F HA -0.382 4.138 4.527 -0.012 0.000 0.298 27 F C 1.483 177.277 175.800 -0.009 0.000 1.112 27 F CA 3.043 61.036 58.000 -0.013 0.000 1.212 27 F CB 0.085 39.076 39.000 -0.014 0.000 0.975 27 F HN -0.892 7.440 8.300 0.291 0.143 0.476 28 L N -3.733 117.558 121.223 0.112 0.000 2.129 28 L HA -0.337 3.985 4.340 -0.031 0.000 0.212 28 L C 2.014 178.850 176.870 -0.057 0.000 1.087 28 L CA 2.791 57.635 54.840 0.007 0.000 0.757 28 L CB -1.435 40.654 42.059 0.050 0.000 0.896 28 L HN -0.253 8.105 8.230 0.214 0.000 0.434 29 R N -3.094 117.384 120.500 -0.036 0.000 2.148 29 R HA -0.189 4.128 4.340 -0.038 0.000 0.223 29 R C 1.918 178.167 176.300 -0.085 0.000 1.088 29 R CA 1.876 57.950 56.100 -0.044 0.000 0.985 29 R CB -0.402 29.888 30.300 -0.016 0.000 0.880 29 R HN -0.460 7.675 8.270 0.004 0.136 0.451 30 N N -1.779 116.835 118.700 -0.144 0.000 2.207 30 N HA -0.107 4.561 4.740 -0.119 0.000 0.182 30 N C 0.040 175.411 175.510 -0.232 0.000 1.020 30 N CA 2.037 54.975 53.050 -0.188 0.000 0.858 30 N CB 1.010 39.349 38.487 -0.247 0.000 0.991 30 N HN -0.318 7.817 8.380 -0.148 0.156 0.427 31 L N -3.329 117.702 121.223 -0.320 0.000 2.305 31 L HA 0.385 4.604 4.340 -0.201 0.000 0.284 31 L C -1.273 175.505 176.870 -0.152 0.000 1.013 31 L CA -0.877 53.807 54.840 -0.259 0.000 0.819 31 L CB 0.925 42.761 42.059 -0.371 0.000 1.227 31 L HN -0.351 7.645 8.230 -0.389 0.000 0.417 32 V N 3.933 123.787 119.914 -0.100 0.000 2.455 32 V HA 0.173 4.258 4.120 -0.057 0.000 0.273 32 V C -0.682 175.384 176.094 -0.047 0.000 1.045 32 V CA -1.432 60.831 62.300 -0.062 0.000 0.976 32 V CB -0.184 31.611 31.823 -0.047 0.000 0.993 32 V HN 0.276 8.407 8.190 -0.099 0.000 0.475 33 P HA -0.143 4.269 4.420 -0.014 0.000 0.273 33 P C -1.060 176.232 177.300 -0.014 0.000 1.237 33 P CA -0.248 62.842 63.100 -0.017 0.000 0.813 33 P CB 0.719 32.415 31.700 -0.006 0.000 0.930 34 R N 1.309 121.805 120.500 -0.007 0.000 2.459 34 R HA -0.246 4.089 4.340 -0.009 0.000 0.301 34 R C -0.421 175.876 176.300 -0.005 0.000 1.286 34 R CA 0.777 56.873 56.100 -0.006 0.000 1.046 34 R CB -1.176 29.123 30.300 -0.001 0.000 1.071 34 R HN 0.270 8.538 8.270 -0.002 0.000 0.512 35 T N 3.002 117.551 114.554 -0.008 0.000 3.110 35 T HA -0.424 3.921 4.350 -0.009 0.000 0.445 35 T C -1.380 173.317 174.700 -0.005 0.000 0.772 35 T CA 1.335 63.431 62.100 -0.007 0.000 2.271 35 T CB -0.967 67.898 68.868 -0.005 0.000 1.657 35 T HN 0.291 8.524 8.240 -0.011 0.000 0.594 36 E N 1.236 121.432 120.200 -0.006 0.000 2.422 36 E HA 0.100 4.449 4.350 -0.003 0.000 0.289 36 E C -2.386 174.212 176.600 -0.005 0.000 0.985 36 E CA -0.517 55.881 56.400 -0.004 0.000 0.812 36 E CB 2.398 32.098 29.700 -0.001 0.000 1.226 36 E HN -0.190 8.165 8.360 -0.009 0.000 0.419 37 S N 0.000 115.698 115.700 -0.003 0.000 0.000 37 S HA 0.000 4.467 4.470 -0.006 0.000 0.000 37 S CA 0.000 58.198 58.200 -0.003 0.000 0.000 37 S CB 0.000 63.198 63.200 -0.003 0.000 0.000 37 S HN 0.000 8.309 8.310 -0.002 0.000 0.000