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 2zvv_1_Y DATA FIRST_RESID 142 DATA SEQUENCE RRQTSMTDFY HSKRRLI 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 142 R HA 0.000 nan 4.340 nan 0.000 0.208 142 R C 0.000 176.307 176.300 0.012 0.000 0.893 142 R CA 0.000 56.106 56.100 0.010 0.000 0.921 142 R CB 0.000 30.307 30.300 0.012 0.000 0.687 143 R N 1.554 122.062 120.500 0.014 0.000 2.589 143 R HA 0.450 4.790 4.340 -0.000 0.000 0.293 143 R C -0.579 175.736 176.300 0.024 0.000 0.963 143 R CA -1.195 54.914 56.100 0.015 0.000 0.905 143 R CB 2.006 32.312 30.300 0.010 0.000 1.144 143 R HN 0.778 nan 8.270 nan 0.000 0.459 144 Q N 1.750 121.565 119.800 0.024 0.000 2.286 144 Q HA 0.066 4.406 4.340 -0.000 0.000 0.265 144 Q C -0.335 175.692 176.000 0.045 0.000 1.080 144 Q CA 0.155 55.979 55.803 0.035 0.000 0.906 144 Q CB 0.508 29.263 28.738 0.028 0.000 1.227 144 Q HN 0.691 nan 8.270 nan 0.000 0.409 145 T N 1.037 115.636 114.554 0.076 0.000 2.816 145 T HA 0.613 4.963 4.350 -0.000 0.000 0.282 145 T C 0.206 174.976 174.700 0.117 0.000 0.993 145 T CA -0.350 61.806 62.100 0.093 0.000 0.994 145 T CB 1.038 70.010 68.868 0.175 0.000 1.025 145 T HN 0.633 nan 8.240 nan 0.000 0.529 146 S N 1.208 116.966 115.700 0.096 0.000 2.621 146 S HA 0.417 4.887 4.470 -0.000 0.000 0.302 146 S C 1.337 176.051 174.600 0.189 0.000 1.093 146 S CA -1.117 57.146 58.200 0.105 0.000 1.017 146 S CB 1.258 64.489 63.200 0.050 0.000 1.077 146 S HN 0.587 nan 8.310 nan 0.000 0.517 147 M N 1.788 121.494 119.600 0.176 0.000 2.202 147 M HA -0.068 4.412 4.480 -0.000 0.000 0.262 147 M C 2.089 178.512 176.300 0.204 0.000 1.063 147 M CA 1.954 57.389 55.300 0.225 0.000 1.097 147 M CB -2.026 30.675 32.600 0.170 0.000 1.382 147 M HN 0.996 nan 8.290 nan 0.000 0.413 148 T N -2.987 111.637 114.554 0.117 0.000 3.163 148 T HA -0.032 4.318 4.350 -0.000 0.000 0.260 148 T C 1.010 175.697 174.700 -0.020 0.000 1.156 148 T CA 0.635 62.781 62.100 0.077 0.000 1.072 148 T CB -0.227 68.681 68.868 0.068 0.000 0.937 148 T HN 0.190 nan 8.240 nan 0.000 0.528 149 D N -0.020 120.296 120.400 -0.141 0.000 2.333 149 D HA 0.201 4.841 4.640 -0.000 0.000 0.208 149 D C 0.817 176.704 176.300 -0.688 0.000 0.984 149 D CA 0.435 54.175 54.000 -0.435 0.000 0.873 149 D CB 0.054 40.465 40.800 -0.648 0.000 0.935 149 D HN 0.506 nan 8.370 nan 0.000 0.521 150 F N -1.135 118.692 119.950 -0.205 0.000 2.537 150 F HA 0.177 4.704 4.527 -0.000 0.000 0.277 150 F C 0.255 175.783 175.800 -0.454 0.000 1.013 150 F CA -0.105 57.645 58.000 -0.416 0.000 1.332 150 F CB 0.204 38.779 39.000 -0.708 0.000 1.108 150 F HN -0.256 nan 8.300 nan 0.000 0.679 151 Y N 0.050 120.410 120.300 0.101 0.000 2.468 151 Y HA 0.526 5.076 4.550 -0.000 0.000 0.342 151 Y C -0.203 175.671 175.900 -0.043 0.000 1.021 151 Y CA -1.975 56.083 58.100 -0.069 0.000 1.079 151 Y CB 0.713 39.163 38.460 -0.016 0.000 1.226 151 Y HN 0.029 nan 8.280 nan 0.000 0.460 152 H N -2.989 116.208 119.070 0.211 0.000 2.907 152 H HA 0.684 5.240 4.556 -0.000 0.000 0.361 152 H C -0.651 174.728 175.328 0.086 0.000 1.194 152 H CA -1.870 54.247 56.048 0.114 0.000 1.152 152 H CB 0.377 30.180 29.762 0.070 0.000 1.867 152 H HN 0.416 nan 8.280 nan 0.000 0.561 153 S N 0.496 116.360 115.700 0.273 0.000 2.561 153 S HA -0.077 4.393 4.470 -0.000 0.000 0.294 153 S C 1.219 175.942 174.600 0.205 0.000 1.294 153 S CA -0.076 58.224 58.200 0.166 0.000 1.055 153 S CB 0.287 63.540 63.200 0.088 0.000 0.819 153 S HN 0.706 nan 8.310 nan 0.000 0.503 154 K N 2.046 122.520 120.400 0.124 0.000 2.360 154 K HA -0.111 4.209 4.320 -0.000 0.000 0.201 154 K C 2.177 178.824 176.600 0.079 0.000 1.046 154 K CA 1.036 57.385 56.287 0.103 0.000 0.945 154 K CB 0.070 32.599 32.500 0.050 0.000 0.750 154 K HN 0.618 nan 8.250 nan 0.000 0.464 155 R N -0.293 120.240 120.500 0.054 0.000 2.280 155 R HA 0.087 4.427 4.340 -0.000 0.000 0.195 155 R C 0.297 176.590 176.300 -0.012 0.000 0.935 155 R CA -0.175 55.937 56.100 0.020 0.000 1.033 155 R CB -0.214 30.094 30.300 0.013 0.000 0.964 155 R HN -0.134 nan 8.270 nan 0.000 0.489 156 R N 1.720 122.197 120.500 -0.040 0.000 2.638 156 R HA 0.116 4.456 4.340 -0.000 0.000 0.268 156 R C -0.707 175.497 176.300 -0.160 0.000 1.006 156 R CA 0.586 56.590 56.100 -0.160 0.000 1.088 156 R CB 0.181 30.230 30.300 -0.418 0.000 0.950 156 R HN 0.242 nan 8.270 nan 0.000 0.419 157 L N 5.131 126.273 121.223 -0.135 0.000 2.386 157 L HA 0.520 4.860 4.340 -0.000 0.000 0.271 157 L C -0.423 176.389 176.870 -0.097 0.000 0.993 157 L CA -0.990 53.795 54.840 -0.092 0.000 0.819 157 L CB 1.732 43.761 42.059 -0.051 0.000 1.294 157 L HN 0.492 nan 8.230 nan 0.000 0.414 158 I N 0.000 120.526 120.570 -0.073 0.000 0.000 158 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 158 I CA 0.000 61.267 61.300 -0.055 0.000 0.000 158 I CB 0.000 37.973 38.000 -0.044 0.000 0.000 158 I HN 0.000 nan 8.210 nan 0.000 0.000