============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 5 0.900 -5.914 0.949 -2.961 -99.200 -91.000 PHE 12 1.000 -5.816 -2.741 2.330 -99.200 -91.000 TYR 13 0.840 3.748 3.271 2.002 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nj0A9 ARG 4 HA 0.01 -0.02 0.13 -0.75 4.34 3.71 1nj0A9 ARG 4 HB2 0.01 0.01 0.05 -0.04 1.90 1.93 1nj0A9 ARG 4 HB3 0.01 -0.00 0.01 -0.04 1.80 1.77 1nj0A9 ARG 4 HG2 0.00 0.04 0.04 -0.04 1.67 1.71 1nj0A9 ARG 4 HG3 0.00 -0.12 0.13 -0.04 1.67 1.64 1nj0A9 ARG 4 HD2 0.00 -0.01 0.02 -0.04 3.22 3.18 1nj0A9 ARG 4 HD3 0.00 0.02 0.04 -0.04 3.22 3.24 1nj0A9 LYS 5 H 0.01 0.39 0.17 -0.55 8.42 8.44 1nj0A9 LYS 5 HA 0.00 -0.02 0.38 -0.75 4.32 3.93 1nj0A9 LYS 5 HB2 -0.00 0.05 0.11 -0.04 1.87 1.99 1nj0A9 LYS 5 HB3 0.00 0.13 -0.26 -0.04 1.79 1.62 1nj0A9 LYS 5 HG2 0.04 -0.01 -0.21 -0.04 1.46 1.23 1nj0A9 LYS 5 HG3 0.06 0.10 -0.05 -0.04 1.46 1.53 1nj0A9 LYS 5 HD2 0.02 0.03 -0.28 -0.04 1.69 1.42 1nj0A9 LYS 5 HD3 0.04 -0.00 -0.11 -0.04 1.68 1.57 1nj0A9 LYS 5 HE2 0.07 0.04 -0.01 -0.04 2.99 3.05 1nj0A9 LYS 5 HE3 0.02 0.03 -0.06 -0.04 2.99 2.94 1nj0A9 ARG 6 H 0.03 0.32 0.16 -0.55 8.46 8.41 1nj0A9 ARG 6 HA 0.06 0.12 0.83 -0.75 4.34 4.59 1nj0A9 ARG 6 HB2 0.04 0.03 0.02 -0.04 1.90 1.95 1nj0A9 ARG 6 HB3 0.02 0.06 -0.09 -0.04 1.80 1.75 1nj0A9 ARG 6 HG2 0.03 -0.10 0.02 -0.04 1.67 1.57 1nj0A9 ARG 6 HG3 0.07 0.03 0.14 -0.04 1.67 1.87 1nj0A9 ARG 6 HD2 0.01 0.03 -0.02 -0.04 3.22 3.20 1nj0A9 ARG 6 HD3 0.01 0.00 -0.05 -0.04 3.22 3.14 1nj0A9 ILE 7 H 0.11 0.21 0.14 -0.55 8.25 8.15 1nj0A9 ILE 7 HA 0.28 0.08 1.16 -0.75 4.18 4.95 1nj0A9 ILE 7 HB 0.12 0.01 0.17 -0.04 1.89 2.15 1nj0A9 ILE 7 HG12 0.53 -0.01 -0.11 -0.04 1.49 1.86 1nj0A9 ILE 7 HG13 0.20 0.00 -0.45 -0.04 1.21 0.92 1nj0A9 ILE 7 HG23 0.10 -0.02 -0.06 -0.04 0.93 0.91 1nj0A9 ILE 7 HD13 0.13 0.01 -0.06 -0.04 0.88 0.92 1nj0A9 HIS 8 H 0.27 0.45 0.06 -0.55 8.41 8.65 1nj0A9 HIS 8 HA 0.05 0.09 0.71 -0.75 4.63 4.72 1nj0A9 HIS 8 HB2 0.02 0.06 -0.07 -0.04 3.26 3.23 1nj0A9 HIS 8 HB3 0.04 0.05 -0.01 -0.04 3.20 3.24 1nj0A9 HIS 8 HD2 -0.01 0.01 -0.01 -0.04 6.97 6.91 1nj0A9 HIS 8 HE1 0.01 -0.05 -0.17 -0.04 7.75 7.50 1nj0A9 ILE 9 H -0.24 0.22 0.12 -0.55 8.25 7.80 1nj0A9 ILE 9 HA 0.11 0.19 0.98 -0.75 4.18 4.70 1nj0A9 ILE 9 HB -0.06 0.02 0.07 -0.04 1.89 1.87 1nj0A9 ILE 9 HG12 -0.02 0.02 -0.07 -0.04 1.49 1.38 1nj0A9 ILE 9 HG13 0.08 0.01 -0.44 -0.04 1.21 0.81 1nj0A9 ILE 9 HG23 0.01 0.01 -0.05 -0.04 0.93 0.86 1nj0A9 ILE 9 HD13 -0.06 0.01 -0.12 -0.04 0.88 0.67 1nj0A9 GLY 10 H 0.10 0.18 0.07 -0.55 8.43 8.24 1nj0A9 GLY 10 HA2 -0.03 0.25 0.89 -0.51 4.01 4.61 1nj0A9 GLY 10 HA3 0.10 0.09 0.31 -0.51 4.01 4.00 1nj0A9 PRO 11 HA 0.02 0.11 0.47 -0.51 4.44 4.53 1nj0A9 PRO 11 HB2 0.03 0.06 0.20 -0.04 2.28 2.52 1nj0A9 PRO 11 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 1nj0A9 PRO 11 HG2 0.05 0.05 0.09 -0.04 2.03 2.18 1nj0A9 PRO 11 HG3 0.04 0.06 0.09 -0.04 2.03 2.17 1nj0A9 PRO 11 HD2 0.09 0.11 0.12 -0.04 3.68 3.96 1nj0A9 PRO 11 HD3 0.04 0.15 0.17 -0.04 3.65 3.98 1nj0A9 GLY 12 H 0.02 0.51 0.22 -0.55 8.43 8.64 1nj0A9 GLY 12 HA2 0.01 0.01 0.30 -0.51 4.01 3.82 1nj0A9 GLY 12 HA3 0.02 0.14 0.54 -0.51 4.01 4.20 1nj0A9 ARG 13 H 0.07 0.05 -0.53 -0.55 8.46 7.50 1nj0A9 ARG 13 HA 0.02 0.26 0.82 -0.75 4.34 4.69 1nj0A9 ARG 13 HB2 0.45 -0.00 0.08 -0.04 1.90 2.38 1nj0A9 ARG 13 HB3 0.27 0.09 -0.04 -0.04 1.80 2.08 1nj0A9 ARG 13 HG2 0.13 -0.30 -0.32 -0.04 1.67 1.14 1nj0A9 ARG 13 HG3 0.19 0.05 -0.07 -0.04 1.67 1.79 1nj0A9 ARG 13 HD2 0.07 -0.05 -0.96 -0.04 3.22 2.24 1nj0A9 ARG 13 HD3 0.07 0.06 -0.21 -0.04 3.22 3.10 1nj0A9 ALA 14 H -0.08 0.26 -0.13 -0.55 8.40 7.91 1nj0A9 ALA 14 HA 0.02 -0.06 0.41 -0.75 4.34 3.96 1nj0A9 ALA 14 HB3 -0.08 0.02 0.11 -0.04 1.41 1.42 1nj0A9 PHE 15 H 0.19 0.10 0.29 -0.55 8.34 8.36 1nj0A9 PHE 15 HA 0.06 0.13 0.67 -0.75 4.62 4.73 1nj0A9 PHE 15 HB2 0.21 0.24 0.15 -0.04 3.15 3.71 1nj0A9 PHE 15 HB3 0.10 -0.11 0.26 -0.04 3.06 3.27 1nj0A9 PHE 15 HD2 0.07 0.04 -0.07 -0.04 7.28 7.28 1nj0A9 PHE 15 HE2 0.01 -0.05 -0.05 -0.04 7.38 7.25 1nj0A9 PHE 15 HZ 0.00 -0.03 -0.04 -0.04 7.32 7.21 1nj0A9 TYR 16 H 0.19 0.08 0.07 -0.55 8.29 8.08 1nj0A9 TYR 16 HA 0.09 0.08 1.01 -0.75 4.56 4.98 1nj0A9 TYR 16 HB2 0.05 -0.02 0.02 -0.04 3.06 3.07 1nj0A9 TYR 16 HB3 0.03 -0.03 0.17 -0.04 2.98 3.11 1nj0A9 TYR 16 HD2 0.03 -0.02 -0.01 -0.04 7.15 7.11 1nj0A9 TYR 16 HE2 0.01 0.02 -0.11 -0.04 6.85 6.73 1nj0A9 THR 17 H 0.05 0.70 0.41 -0.55 8.28 8.89 1nj0A9 THR 17 HA -0.31 0.15 0.91 -0.75 4.39 4.39 1nj0A9 THR 17 HB -0.06 -0.03 0.05 -0.04 4.32 4.24 1nj0A9 THR 17 HG23 0.03 0.02 -0.35 -0.04 1.22 0.87 1nj0A9 THR 18 H -0.24 0.21 0.02 -0.55 8.28 7.72 1nj0A9 THR 18 HA -0.04 0.15 0.86 -0.75 4.39 4.60 1nj0A9 THR 18 HB -0.00 0.05 0.09 -0.04 4.32 4.41 1nj0A9 THR 18 HG23 -0.15 -0.00 -0.30 -0.04 1.22 0.73 1nj0A9 LYS 19 H -0.03 0.04 -0.10 -0.55 8.42 7.77 1nj0A9 LYS 19 HA -0.03 0.02 0.23 -0.75 4.32 3.79 1nj0A9 LYS 19 HB2 -0.01 0.12 0.17 -0.04 1.87 2.12 1nj0A9 LYS 19 HB3 -0.01 0.01 0.10 -0.04 1.79 1.86 1nj0A9 LYS 19 HG2 -0.03 -0.10 -0.00 -0.04 1.46 1.30 1nj0A9 LYS 19 HG3 -0.01 -0.00 -0.01 -0.04 1.46 1.40 1nj0A9 LYS 19 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 1nj0A9 LYS 19 HD3 -0.02 0.02 0.04 -0.04 1.68 1.68 1nj0A9 LYS 19 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1nj0A9 LYS 19 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93