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 3gxv_1_C DATA FIRST_RESID 101 DATA SEQUENCE IKNASIKRKL FGLANTIREQ AL 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 101 I HA 0.000 nan 4.170 nan 0.000 0.288 101 I C 0.000 176.120 176.117 0.005 0.000 1.063 101 I CA 0.000 61.303 61.300 0.005 0.000 1.566 101 I CB 0.000 38.004 38.000 0.006 0.000 1.214 102 K N 3.485 123.888 120.400 0.006 0.000 2.619 102 K HA -0.043 4.277 4.320 -0.000 0.000 0.218 102 K C 0.099 176.703 176.600 0.007 0.000 2.664 102 K CA 0.112 56.403 56.287 0.005 0.000 1.426 102 K CB -0.456 32.046 32.500 0.004 0.000 2.917 102 K HN 0.526 nan 8.250 nan 0.000 0.403 103 N N 1.335 120.038 118.700 0.005 0.000 2.336 103 N HA 0.052 4.792 4.740 -0.000 0.000 0.177 103 N C 1.801 177.315 175.510 0.006 0.000 1.018 103 N CA 1.168 54.221 53.050 0.005 0.000 0.878 103 N CB 0.279 38.767 38.487 0.001 0.000 0.997 103 N HN 0.390 nan 8.380 nan 0.000 0.433 104 A N 0.388 123.211 122.820 0.004 0.000 1.940 104 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 104 A C 2.360 179.955 177.584 0.017 0.000 1.176 104 A CA 1.845 53.886 52.037 0.006 0.000 0.631 104 A CB -0.881 18.120 19.000 0.003 0.000 0.814 104 A HN 0.395 nan 8.150 nan 0.000 0.446 105 S N -0.680 115.031 115.700 0.018 0.000 2.368 105 S HA -0.058 4.412 4.470 -0.000 0.000 0.224 105 S C 1.857 176.476 174.600 0.030 0.000 1.029 105 S CA 1.240 59.455 58.200 0.024 0.000 0.988 105 S CB -0.427 62.784 63.200 0.018 0.000 0.838 105 S HN 0.500 nan 8.310 nan 0.000 0.462 106 I N 0.723 121.308 120.570 0.025 0.000 2.546 106 I HA -0.117 4.053 4.170 -0.000 0.000 0.255 106 I C 2.350 178.492 176.117 0.041 0.000 1.163 106 I CA 1.028 62.345 61.300 0.028 0.000 1.457 106 I CB -0.154 37.857 38.000 0.020 0.000 1.092 106 I HN 0.283 nan 8.210 nan 0.000 0.434 107 K N 0.230 120.652 120.400 0.038 0.000 2.167 107 K HA -0.086 4.234 4.320 -0.000 0.000 0.203 107 K C 2.230 178.889 176.600 0.098 0.000 1.052 107 K CA 0.773 57.087 56.287 0.045 0.000 0.956 107 K CB -0.007 32.496 32.500 0.006 0.000 0.735 107 K HN 0.153 nan 8.250 nan 0.000 0.451 108 R N 0.858 121.415 120.500 0.096 0.000 2.090 108 R HA -0.093 4.247 4.340 -0.000 0.000 0.228 108 R C 2.124 178.512 176.300 0.148 0.000 1.110 108 R CA 1.220 57.414 56.100 0.156 0.000 0.973 108 R CB 0.105 30.467 30.300 0.103 0.000 0.869 108 R HN -0.109 nan 8.270 nan 0.000 0.440 109 K N 0.629 121.082 120.400 0.089 0.000 2.062 109 K HA -0.031 4.289 4.320 -0.000 0.000 0.205 109 K C 1.738 178.374 176.600 0.059 0.000 1.051 109 K CA 1.240 57.561 56.287 0.056 0.000 0.941 109 K CB -0.129 32.394 32.500 0.037 0.000 0.719 109 K HN 0.107 nan 8.250 nan 0.000 0.440 110 L N -0.117 121.155 121.223 0.083 0.000 2.217 110 L HA -0.058 4.282 4.340 -0.000 0.000 0.211 110 L C 2.132 179.082 176.870 0.133 0.000 1.107 110 L CA 0.674 55.563 54.840 0.082 0.000 0.783 110 L CB -0.424 41.680 42.059 0.075 0.000 0.919 110 L HN 0.194 nan 8.230 nan 0.000 0.442 111 F N 1.287 121.237 119.950 -0.000 0.000 2.146 111 F HA -0.037 4.490 4.527 -0.000 0.000 0.298 111 F C 2.199 177.999 175.800 -0.000 0.000 1.096 111 F CA 1.252 59.252 58.000 -0.000 0.000 1.275 111 F CB -0.735 38.265 39.000 -0.000 0.000 1.008 111 F HN -0.047 nan 8.300 nan 0.000 0.480 112 G N 0.733 109.465 108.800 -0.113 0.000 2.432 112 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.219 112 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.219 112 G C 1.837 176.644 174.900 -0.155 0.000 1.135 112 G CA 1.027 46.004 45.100 -0.206 0.000 0.767 112 G HN 0.441 nan 8.290 nan 0.000 0.550 113 L N 0.430 121.609 121.223 -0.074 0.000 2.072 113 L HA 0.043 4.383 4.340 -0.000 0.000 0.205 113 L C 3.377 180.213 176.870 -0.056 0.000 1.079 113 L CA 0.853 55.664 54.840 -0.049 0.000 0.752 113 L CB -0.385 41.666 42.059 -0.013 0.000 0.906 113 L HN 0.287 nan 8.230 nan 0.000 0.436 114 A N 0.135 122.928 122.820 -0.045 0.000 1.978 114 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 114 A C 1.973 179.509 177.584 -0.081 0.000 1.170 114 A CA 2.137 54.157 52.037 -0.028 0.000 0.636 114 A CB -0.822 18.201 19.000 0.038 0.000 0.810 114 A HN 0.518 nan 8.150 nan 0.000 0.448 115 N N -0.648 117.946 118.700 -0.177 0.000 2.080 115 N HA -0.133 4.607 4.740 -0.000 0.000 0.189 115 N C 1.775 177.213 175.510 -0.120 0.000 1.036 115 N CA 1.951 54.879 53.050 -0.203 0.000 0.846 115 N CB -0.163 38.119 38.487 -0.343 0.000 1.015 115 N HN 0.619 nan 8.380 nan 0.000 0.423 116 T N -0.464 114.028 114.554 -0.103 0.000 3.035 116 T HA 0.040 4.390 4.350 -0.000 0.000 0.268 116 T C 1.732 176.404 174.700 -0.047 0.000 1.109 116 T CA 0.350 62.409 62.100 -0.067 0.000 1.119 116 T CB -0.067 68.766 68.868 -0.057 0.000 0.900 116 T HN 0.093 nan 8.240 nan 0.000 0.503 117 I N 1.753 122.297 120.570 -0.044 0.000 2.315 117 I HA -0.003 4.167 4.170 -0.000 0.000 0.248 117 I C 2.688 178.791 176.117 -0.024 0.000 1.117 117 I CA 0.999 62.282 61.300 -0.028 0.000 1.404 117 I CB -0.962 37.026 38.000 -0.020 0.000 1.071 117 I HN 0.260 nan 8.210 nan 0.000 0.419 118 R N 0.770 121.253 120.500 -0.030 0.000 2.152 118 R HA -0.155 4.185 4.340 -0.000 0.000 0.232 118 R C 2.052 178.339 176.300 -0.021 0.000 1.117 118 R CA 1.202 57.289 56.100 -0.023 0.000 0.981 118 R CB 0.135 30.419 30.300 -0.026 0.000 0.870 118 R HN 0.316 nan 8.270 nan 0.000 0.451 119 E N -0.350 119.835 120.200 -0.026 0.000 2.127 119 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 119 E C 1.714 178.303 176.600 -0.018 0.000 0.964 119 E CA 0.380 56.767 56.400 -0.022 0.000 0.832 119 E CB 0.189 29.873 29.700 -0.026 0.000 0.790 119 E HN 0.390 nan 8.360 nan 0.000 0.465 120 Q N 0.309 120.098 119.800 -0.019 0.000 2.439 120 Q HA -0.027 4.313 4.340 -0.000 0.000 0.211 120 Q C 0.744 176.737 176.000 -0.011 0.000 0.978 120 Q CA 0.419 56.213 55.803 -0.015 0.000 0.897 120 Q CB -0.330 28.399 28.738 -0.015 0.000 0.956 120 Q HN 0.045 nan 8.270 nan 0.000 0.483 121 A N 1.649 124.462 122.820 -0.011 0.000 2.993 121 A HA 0.345 4.665 4.320 -0.000 0.000 0.281 121 A C -0.062 177.518 177.584 -0.007 0.000 1.847 121 A CA -0.089 51.943 52.037 -0.008 0.000 1.470 121 A CB -1.311 17.684 19.000 -0.008 0.000 1.028 121 A HN 0.331 nan 8.150 nan 0.000 0.604 122 L N 0.000 121.219 121.223 -0.006 0.000 2.949 122 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 122 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 122 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502