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 2ns4_1_A DATA FIRST_RESID 1 DATA SEQUENCE RVRTRKGRRI RIPP 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 1 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2 V N 2.236 122.150 119.914 -0.000 0.000 2.398 2 V HA 0.281 4.487 4.120 -0.000 -0.087 0.282 2 V C -1.025 175.069 176.094 -0.000 0.000 1.014 2 V CA -0.750 61.550 62.300 -0.000 0.000 0.838 2 V CB 0.985 32.808 31.823 -0.000 0.000 1.018 2 V HN 0.253 8.443 8.190 -0.000 0.000 0.432 3 R N 6.519 127.019 120.500 -0.000 0.000 2.519 3 R HA 0.123 4.463 4.340 -0.000 0.000 0.244 3 R C -1.361 174.939 176.300 -0.000 0.000 1.241 3 R CA -0.171 55.929 56.100 -0.000 0.000 1.120 3 R CB 1.856 32.156 30.300 -0.000 0.000 1.333 3 R HN 0.127 8.397 8.270 -0.000 0.000 0.587 4 T N 0.736 115.290 114.554 -0.000 0.000 2.993 4 T HA 0.687 5.166 4.350 -0.000 -0.129 0.312 4 T C -0.906 173.794 174.700 -0.000 0.000 1.115 4 T CA -0.763 61.337 62.100 -0.000 0.000 1.027 4 T CB 2.124 70.992 68.868 -0.000 0.000 1.116 4 T HN 0.002 8.242 8.240 -0.000 0.000 0.464 5 R N 1.942 122.442 120.500 -0.000 0.000 2.710 5 R HA 0.185 4.525 4.340 -0.000 0.000 0.270 5 R C -1.135 175.165 176.300 -0.000 0.000 1.021 5 R CA -1.640 54.460 56.100 -0.000 0.000 0.889 5 R CB 2.979 33.279 30.300 -0.000 0.000 1.243 5 R HN 0.401 8.570 8.270 -0.000 0.101 0.464 6 K N 0.544 120.944 120.400 -0.000 0.000 3.177 6 K HA -0.306 4.014 4.320 -0.000 0.000 0.266 6 K C -0.583 176.017 176.600 -0.000 0.000 0.937 6 K CA 0.647 56.934 56.287 -0.000 0.000 0.702 6 K CB -1.670 30.830 32.500 -0.000 0.000 1.365 6 K HN 0.724 8.974 8.250 -0.000 0.000 0.466 7 G N -4.689 104.111 108.800 -0.000 0.000 2.341 7 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.292 7 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.292 7 G C -0.748 174.152 174.900 -0.000 0.000 1.021 7 G CA 0.415 45.515 45.100 -0.000 0.000 0.905 7 G HN 0.091 8.385 8.290 -0.000 -0.003 0.508 8 R N -2.542 117.958 120.500 -0.000 0.000 2.836 8 R HA 0.298 4.638 4.340 -0.000 0.000 0.269 8 R C -1.613 174.687 176.300 -0.000 0.000 1.010 8 R CA -1.939 54.161 56.100 -0.000 0.000 0.930 8 R CB 3.944 34.244 30.300 -0.000 0.000 1.218 8 R HN 0.132 8.255 8.270 -0.000 0.147 0.473 9 R N 2.024 122.524 120.500 -0.000 0.000 2.540 9 R HA 0.292 4.632 4.340 -0.000 0.000 0.287 9 R C -1.460 174.840 176.300 -0.000 0.000 0.980 9 R CA -0.929 55.172 56.100 -0.000 0.000 0.966 9 R CB 1.167 31.467 30.300 -0.000 0.000 1.106 9 R HN 0.165 8.435 8.270 -0.000 0.000 0.480 10 I N 4.503 125.073 120.570 -0.000 0.000 2.994 10 I HA 0.368 4.538 4.170 -0.000 0.000 0.306 10 I C -2.283 173.834 176.117 -0.000 0.000 1.195 10 I CA -1.459 59.841 61.300 -0.000 0.000 1.001 10 I CB 3.838 41.838 38.000 -0.000 0.000 1.244 10 I HN -0.029 8.181 8.210 -0.000 0.000 0.437 11 R N 2.431 122.931 120.500 -0.000 0.000 2.599 11 R HA 0.247 4.587 4.340 -0.000 0.000 0.295 11 R C -1.371 174.929 176.300 -0.000 0.000 0.963 11 R CA -1.250 54.850 56.100 -0.000 0.000 0.883 11 R CB 2.346 32.646 30.300 -0.000 0.000 1.171 11 R HN 0.126 8.396 8.270 -0.000 0.000 0.450 12 I N 8.064 128.634 120.570 -0.000 0.000 2.580 12 I HA 0.216 4.386 4.170 -0.000 0.000 0.268 12 I C -2.520 173.597 176.117 -0.000 0.000 1.261 12 I CA -0.735 60.565 61.300 -0.000 0.000 1.115 12 I CB 0.975 38.975 38.000 -0.000 0.000 1.387 12 I HN -0.241 7.969 8.210 -0.000 0.000 0.474 13 P HA -0.211 4.209 4.420 -0.000 0.000 0.294 13 P C -2.550 174.750 177.300 -0.000 0.000 0.885 13 P CA 1.091 64.191 63.100 -0.000 0.000 0.885 13 P CB -2.403 29.297 31.700 -0.000 0.000 0.975 14 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 14 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 14 P CB 0.000 31.700 31.700 -0.000 0.000 0.726