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 2jnr_1_B DATA FIRST_RESID 101 DATA SEQUENCE AVGIGALFLG FLGAAGSTMG ARS 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 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 101 A C 0.000 177.576 177.584 -0.014 0.000 1.274 101 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 101 A CB 0.000 19.005 19.000 0.008 0.000 0.831 102 V N -0.058 119.839 119.914 -0.028 0.000 2.282 102 V HA -0.214 3.891 4.120 -0.026 0.000 0.249 102 V C -0.017 176.057 176.094 -0.033 0.000 1.057 102 V CA 2.622 64.901 62.300 -0.034 0.000 1.032 102 V CB 0.413 32.207 31.823 -0.049 0.000 0.645 102 V HN 0.258 8.427 8.190 -0.034 0.000 0.447 103 G N -1.604 107.172 108.800 -0.039 0.000 2.251 103 G HA2 -0.189 3.758 3.960 -0.022 0.000 0.058 103 G HA3 -0.189 3.748 3.960 -0.038 0.000 0.058 103 G C -1.980 172.889 174.900 -0.053 0.000 0.922 103 G CA -0.415 44.663 45.100 -0.037 0.000 1.133 103 G HN -0.454 7.785 8.290 -0.044 0.025 0.410 104 I N 3.329 123.859 120.570 -0.065 0.000 2.720 104 I HA -0.177 3.943 4.170 -0.084 0.000 0.287 104 I C 1.229 177.265 176.117 -0.136 0.000 1.090 104 I CA 0.765 62.010 61.300 -0.092 0.000 1.384 104 I CB -0.559 37.389 38.000 -0.086 0.000 1.420 104 I HN 0.169 8.344 8.210 -0.059 0.000 0.575 105 G N 4.366 113.044 108.800 -0.204 0.000 3.400 105 G HA2 -0.347 3.412 3.960 -0.336 0.000 0.209 105 G HA3 -0.347 3.461 3.960 -0.254 0.000 0.209 105 G C 0.241 174.829 174.900 -0.520 0.000 1.411 105 G CA 0.588 45.497 45.100 -0.318 0.000 0.917 105 G HN 0.524 8.667 8.290 -0.203 0.025 0.570 106 A N 4.079 126.706 122.820 -0.322 0.000 1.877 106 A HA -0.113 3.957 4.320 -0.416 0.000 0.216 106 A C 1.156 178.608 177.584 -0.219 0.000 1.186 106 A CA 2.404 54.263 52.037 -0.296 0.000 0.620 106 A CB -0.003 18.928 19.000 -0.115 0.000 0.822 106 A HN -0.283 7.690 8.150 -0.214 0.048 0.443 107 L N -2.062 119.110 121.223 -0.085 0.000 2.955 107 L HA 0.083 4.556 4.340 0.223 0.000 0.238 107 L C -0.936 175.980 176.870 0.075 0.000 1.359 107 L CA -1.315 53.571 54.840 0.078 0.000 1.214 107 L CB -1.782 40.308 42.059 0.051 0.000 1.600 107 L HN -0.760 7.411 8.230 -0.098 0.000 0.442 108 F N -0.376 119.531 119.950 -0.072 0.000 1.993 108 F HA -0.464 3.985 4.527 -0.129 0.000 0.120 108 F C 0.607 176.189 175.800 -0.364 0.000 0.998 108 F CA 1.961 59.878 58.000 -0.137 0.000 0.615 108 F CB -1.460 37.515 39.000 -0.043 0.000 0.583 108 F HN -0.233 7.633 8.300 -0.496 0.136 0.753 109 L N -2.545 118.530 121.223 -0.247 0.000 4.081 109 L HA -0.429 3.735 4.340 -0.293 0.000 0.374 109 L C 0.488 177.160 176.870 -0.331 0.000 0.713 109 L CA 1.592 56.170 54.840 -0.437 0.000 2.809 109 L CB -1.861 39.549 42.059 -1.082 0.000 0.820 109 L HN 0.374 8.501 8.230 -0.171 0.000 0.697 110 G N -1.867 106.811 108.800 -0.203 0.000 2.353 110 G HA2 -0.436 3.541 3.960 0.029 0.000 0.294 110 G HA3 -0.436 3.499 3.960 -0.040 0.000 0.294 110 G C -0.410 174.487 174.900 -0.005 0.000 1.077 110 G CA 0.348 45.419 45.100 -0.049 0.000 1.098 110 G HN 0.014 8.157 8.290 -0.149 0.057 0.511 111 F N -1.443 118.533 119.950 0.043 0.000 2.543 111 F HA -0.271 4.273 4.527 0.028 0.000 0.375 111 F C 0.440 176.254 175.800 0.022 0.000 1.075 111 F CA 0.321 58.339 58.000 0.030 0.000 1.225 111 F CB 0.416 39.432 39.000 0.028 0.000 1.099 111 F HN -0.223 8.257 8.300 0.300 0.000 0.561 112 L N 4.637 125.980 121.223 0.200 0.000 2.600 112 L HA -0.005 4.397 4.340 0.103 0.000 0.278 112 L C -0.347 176.588 176.870 0.108 0.000 1.139 112 L CA 0.121 55.033 54.840 0.122 0.000 0.933 112 L CB -0.024 42.081 42.059 0.077 0.000 1.266 112 L HN 0.339 8.680 8.230 0.184 0.000 0.471 113 G N 6.041 114.892 108.800 0.085 0.000 4.138 113 G HA2 0.280 4.251 3.960 0.018 0.000 0.335 113 G HA3 0.280 4.255 3.960 0.024 0.000 0.335 113 G C -2.265 172.650 174.900 0.025 0.000 1.517 113 G CA 0.276 45.398 45.100 0.037 0.000 0.960 113 G HN -0.192 8.158 8.290 0.099 0.000 0.493 114 A N 0.071 122.903 122.820 0.020 0.000 3.019 114 A HA 0.258 4.743 4.320 0.027 -0.150 0.202 114 A C -1.848 175.746 177.584 0.018 0.000 0.924 114 A CA 0.732 52.780 52.037 0.018 0.000 1.156 114 A CB -0.200 18.803 19.000 0.005 0.000 1.265 114 A HN -0.173 7.987 8.150 0.017 0.000 0.526 115 A N -1.702 121.131 122.820 0.022 0.000 1.586 115 A HA 0.538 4.869 4.320 0.018 0.000 0.194 115 A C 0.203 177.799 177.584 0.020 0.000 1.991 115 A CA 0.945 52.993 52.037 0.019 0.000 1.590 115 A CB 1.044 20.052 19.000 0.013 0.000 1.564 115 A HN 0.423 8.589 8.150 0.028 0.000 0.295 116 G N -0.404 108.409 108.800 0.022 0.000 2.902 116 G HA2 0.440 4.414 3.960 0.023 0.000 0.293 116 G HA3 0.440 4.410 3.960 0.017 0.000 0.293 116 G C -1.191 173.723 174.900 0.022 0.000 3.296 116 G CA 0.771 45.884 45.100 0.021 0.000 0.614 116 G HN 0.307 8.611 8.290 0.023 0.000 0.354 117 S N 1.862 117.578 115.700 0.028 0.000 2.703 117 S HA 0.141 4.624 4.470 0.021 0.000 0.273 117 S C 0.475 175.093 174.600 0.030 0.000 1.178 117 S CA -1.389 56.827 58.200 0.027 0.000 0.838 117 S CB 1.520 64.737 63.200 0.028 0.000 1.178 117 S HN -0.263 8.066 8.310 0.032 0.000 0.494 118 T N -2.199 112.372 114.554 0.028 0.000 2.607 118 T HA -0.268 4.095 4.350 0.021 0.000 0.267 118 T C 0.402 175.128 174.700 0.043 0.000 1.049 118 T CA 2.432 64.549 62.100 0.029 0.000 1.162 118 T CB 0.240 69.124 68.868 0.027 0.000 0.863 118 T HN 0.160 8.415 8.240 0.025 0.000 0.424 119 M N -2.471 117.166 119.600 0.062 0.000 3.017 119 M HA 0.263 4.801 4.480 0.097 0.000 0.423 119 M C -1.380 174.984 176.300 0.106 0.000 1.395 119 M CA -0.413 54.945 55.300 0.097 0.000 0.816 119 M CB 0.932 33.607 32.600 0.125 0.000 1.440 119 M HN -0.784 7.539 8.290 0.056 0.000 0.506 120 G N -2.008 106.836 108.800 0.074 0.000 2.742 120 G HA2 -0.195 3.758 3.960 0.053 0.000 0.686 120 G HA3 -0.195 3.858 3.960 0.064 -0.055 0.686 120 G C -2.060 172.864 174.900 0.040 0.000 1.220 120 G CA -0.606 44.529 45.100 0.059 0.000 0.783 120 G HN -0.359 7.967 8.290 0.059 0.000 0.646 121 A N 0.859 123.695 122.820 0.028 0.000 2.282 121 A HA 0.458 4.791 4.320 0.021 0.000 0.324 121 A C -0.094 177.498 177.584 0.013 0.000 1.119 121 A CA -1.421 50.628 52.037 0.020 0.000 0.880 121 A CB 2.004 21.014 19.000 0.017 0.000 1.294 121 A HN 0.074 8.314 8.150 0.026 -0.074 0.493 122 R N -0.446 120.060 120.500 0.009 0.000 2.092 122 R HA -0.230 4.111 4.340 0.002 0.000 0.231 122 R C -0.232 176.070 176.300 0.003 0.000 1.119 122 R CA 1.451 57.553 56.100 0.004 0.000 0.970 122 R CB -0.566 29.736 30.300 0.004 0.000 0.864 122 R HN 0.402 8.678 8.270 0.011 0.000 0.440 123 S N 0.000 115.703 115.700 0.005 0.000 2.498 123 S HA 0.000 4.473 4.470 0.006 0.000 0.327 123 S CA 0.000 58.203 58.200 0.005 0.000 1.107 123 S CB 0.000 63.204 63.200 0.006 0.000 0.593 123 S HN 0.000 8.314 8.310 0.006 0.000 0.517