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 2kgb_1_I DATA FIRST_RESID 144 DATA SEQUENCE RRVRISADAM MQALLGARAK 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 144 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 144 R C 0.000 176.300 176.300 -0.000 0.000 0.893 144 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 144 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 145 R N 1.585 122.085 120.500 -0.000 0.000 2.885 145 R HA 0.448 4.788 4.340 -0.000 0.000 0.260 145 R C -1.278 175.022 176.300 -0.000 0.000 1.107 145 R CA -0.857 55.243 56.100 -0.000 0.000 0.978 145 R CB 1.239 31.540 30.300 -0.000 0.000 1.227 145 R HN -0.011 8.259 8.270 -0.000 0.000 0.473 146 V N 0.128 120.042 119.914 -0.000 0.000 2.630 146 V HA 0.327 4.447 4.120 -0.000 0.000 0.305 146 V C -0.008 176.086 176.094 -0.000 0.000 1.046 146 V CA -0.776 61.524 62.300 -0.000 0.000 0.934 146 V CB 1.580 33.403 31.823 -0.000 0.000 1.003 146 V HN 0.125 8.315 8.190 -0.000 0.000 0.451 147 R N 4.502 125.002 120.500 -0.000 0.000 2.817 147 R HA -0.108 4.232 4.340 -0.000 0.000 0.264 147 R C -0.227 176.073 176.300 -0.000 0.000 1.009 147 R CA 0.030 56.130 56.100 -0.000 0.000 1.133 147 R CB -0.119 30.181 30.300 -0.000 0.000 1.013 147 R HN 0.125 8.395 8.270 -0.000 0.000 0.453 148 I N -2.143 118.427 120.570 -0.000 0.000 3.378 148 I HA 0.005 4.175 4.170 -0.000 0.000 0.284 148 I C 0.621 176.738 176.117 -0.000 0.000 1.157 148 I CA -0.042 61.258 61.300 -0.000 0.000 1.193 148 I CB 0.584 38.584 38.000 -0.000 0.000 1.461 148 I HN -0.114 8.096 8.210 -0.000 0.000 0.674 149 S N 0.669 116.369 115.700 -0.000 0.000 4.120 149 S HA -0.081 4.389 4.470 -0.000 0.000 0.215 149 S C -0.311 174.289 174.600 -0.000 0.000 1.347 149 S CA 0.020 58.220 58.200 -0.000 0.000 0.889 149 S CB -1.056 62.144 63.200 -0.000 0.000 1.585 149 S HN 0.264 8.574 8.310 -0.000 0.000 0.447 150 A N 4.644 127.464 122.820 -0.000 0.000 2.140 150 A HA 0.283 4.603 4.320 -0.000 0.000 0.209 150 A C 0.949 178.533 177.584 -0.000 0.000 1.181 150 A CA 1.057 53.094 52.037 -0.000 0.000 0.824 150 A CB 0.875 19.875 19.000 -0.000 0.000 0.879 150 A HN 0.065 8.172 8.150 -0.000 0.042 0.480 151 D N -0.361 120.039 120.400 -0.000 0.000 2.265 151 D HA -0.361 4.279 4.640 -0.000 0.000 0.208 151 D C 1.144 177.444 176.300 -0.000 0.000 0.977 151 D CA 2.808 56.808 54.000 -0.000 0.000 0.871 151 D CB -0.829 39.971 40.800 -0.000 0.000 0.925 151 D HN 0.233 8.602 8.370 -0.000 0.000 0.485 152 A N -0.817 122.003 122.820 -0.000 0.000 1.873 152 A HA -0.308 4.012 4.320 -0.000 0.000 0.218 152 A C 2.420 180.004 177.584 -0.000 0.000 1.193 152 A CA 2.856 54.894 52.037 -0.000 0.000 0.629 152 A CB -0.424 18.576 19.000 -0.000 0.000 0.826 152 A HN 0.199 8.305 8.150 -0.000 0.044 0.447 153 M N -3.988 115.612 119.600 -0.000 0.000 2.296 153 M HA -0.261 4.219 4.480 -0.000 0.000 0.265 153 M C 1.756 178.056 176.300 -0.000 0.000 1.064 153 M CA 2.950 58.250 55.300 -0.000 0.000 1.109 153 M CB -0.293 32.307 32.600 -0.000 0.000 1.396 153 M HN -0.749 7.541 8.290 -0.000 0.000 0.430 154 M N -2.323 117.277 119.600 -0.000 0.000 2.476 154 M HA -0.257 4.223 4.480 -0.000 0.000 0.262 154 M C 1.892 178.192 176.300 -0.000 0.000 1.079 154 M CA 2.745 58.045 55.300 -0.000 0.000 1.104 154 M CB -0.491 32.109 32.600 -0.000 0.000 1.409 154 M HN -0.486 7.656 8.290 -0.000 0.149 0.467 155 Q N -0.742 119.058 119.800 -0.000 0.000 2.354 155 Q HA -0.171 4.169 4.340 -0.000 0.000 0.203 155 Q C 0.167 176.167 176.000 -0.000 0.000 0.933 155 Q CA 1.616 57.419 55.803 -0.000 0.000 0.901 155 Q CB 0.047 28.785 28.738 -0.000 0.000 1.007 155 Q HN -0.370 7.730 8.270 -0.000 0.169 0.495 156 A N -1.870 120.950 122.820 -0.000 0.000 1.873 156 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 156 A C 2.411 179.995 177.584 -0.000 0.000 1.193 156 A CA 2.465 54.502 52.037 -0.000 0.000 0.629 156 A CB -0.539 18.461 19.000 -0.000 0.000 0.826 156 A HN -0.627 7.371 8.150 -0.000 0.152 0.447 157 L N -6.030 115.193 121.223 -0.000 0.000 2.043 157 L HA -0.338 4.002 4.340 -0.000 0.000 0.212 157 L C 0.764 177.634 176.870 -0.000 0.000 1.075 157 L CA 2.767 57.607 54.840 -0.000 0.000 0.752 157 L CB 0.063 42.122 42.059 -0.000 0.000 0.891 157 L HN -0.217 8.013 8.230 -0.000 0.000 0.432 158 L N -9.929 111.294 121.223 -0.000 0.000 1.457 158 L HA 0.253 4.593 4.340 -0.000 0.000 0.147 158 L C 0.060 176.930 176.870 -0.000 0.000 1.318 158 L CA 0.167 55.007 54.840 -0.000 0.000 1.241 158 L CB 1.588 43.647 42.059 -0.000 0.000 2.558 158 L HN -0.784 7.355 8.230 -0.000 0.091 0.487 159 G N -0.946 107.854 108.800 -0.000 0.000 3.487 159 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.235 159 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.235 159 G C -1.786 173.114 174.900 -0.000 0.000 3.868 159 G CA 0.585 45.685 45.100 -0.000 0.000 0.522 159 G HN -0.258 8.032 8.290 -0.000 0.000 0.295 160 A N 0.615 123.435 122.820 -0.000 0.000 2.276 160 A HA 0.345 4.665 4.320 -0.000 0.000 0.300 160 A C -0.220 177.364 177.584 -0.000 0.000 1.235 160 A CA -0.724 51.313 52.037 -0.000 0.000 0.867 160 A CB 0.522 19.522 19.000 -0.000 0.000 1.137 160 A HN -0.239 7.808 8.150 -0.000 0.103 0.527 161 R N 0.384 120.884 120.500 -0.000 0.000 3.525 161 R HA -0.366 3.974 4.340 -0.000 0.000 0.276 161 R C -0.152 176.148 176.300 -0.000 0.000 1.116 161 R CA 0.775 56.875 56.100 -0.000 0.000 0.745 161 R CB -3.164 27.136 30.300 -0.000 0.000 1.185 161 R HN 0.708 8.978 8.270 -0.000 0.000 0.454 162 A N -1.813 121.007 122.820 -0.000 0.000 1.883 162 A HA -0.339 3.981 4.320 -0.000 0.000 0.217 162 A C 0.708 178.292 177.584 -0.000 0.000 1.186 162 A CA 1.560 53.597 52.037 -0.000 0.000 0.624 162 A CB 0.186 19.186 19.000 -0.000 0.000 0.822 162 A HN 0.066 8.200 8.150 -0.000 0.016 0.444 163 K N 0.000 120.400 120.400 -0.000 0.000 0.000 163 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 163 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 163 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 163 K HN 0.000 8.250 8.250 -0.000 0.000 0.000