============================================================================= 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 -3.450 -0.530 -2.478 -99.200 -91.000 PHE 12 1.000 -4.791 -2.690 1.683 -99.200 -91.000 TYR 13 0.840 3.915 4.153 1.944 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nj0A13 ARG 4 HA 0.01 -0.04 0.20 -0.75 4.34 3.75 1nj0A13 ARG 4 HB2 0.02 -0.04 -0.02 -0.04 1.90 1.82 1nj0A13 ARG 4 HB3 0.01 0.00 -0.01 -0.04 1.80 1.76 1nj0A13 ARG 4 HG2 0.01 -0.00 0.03 -0.04 1.67 1.66 1nj0A13 ARG 4 HG3 0.01 -0.01 0.05 -0.04 1.67 1.67 1nj0A13 ARG 4 HD2 0.01 0.01 -0.01 -0.04 3.22 3.20 1nj0A13 ARG 4 HD3 0.01 -0.01 0.01 -0.04 3.22 3.18 1nj0A13 LYS 5 H 0.02 0.10 0.06 -0.55 8.42 8.05 1nj0A13 LYS 5 HA 0.04 0.12 0.56 -0.75 4.32 4.28 1nj0A13 LYS 5 HB2 0.06 -0.01 0.30 -0.04 1.87 2.18 1nj0A13 LYS 5 HB3 0.04 0.01 0.03 -0.04 1.79 1.82 1nj0A13 LYS 5 HG2 0.02 -0.00 -0.18 -0.04 1.46 1.26 1nj0A13 LYS 5 HG3 0.03 -0.04 -0.17 -0.04 1.46 1.24 1nj0A13 LYS 5 HD2 0.03 -0.02 -0.05 -0.04 1.69 1.61 1nj0A13 LYS 5 HD3 0.08 -0.11 -0.01 -0.04 1.68 1.60 1nj0A13 LYS 5 HE2 0.05 0.13 0.07 -0.04 2.99 3.20 1nj0A13 LYS 5 HE3 0.03 0.03 0.02 -0.04 2.99 3.03 1nj0A13 ARG 6 H 0.07 0.57 0.28 -0.55 8.46 8.82 1nj0A13 ARG 6 HA 0.03 0.03 0.58 -0.75 4.34 4.22 1nj0A13 ARG 6 HB2 0.15 -0.04 -0.03 -0.04 1.90 1.95 1nj0A13 ARG 6 HB3 0.01 0.11 0.04 -0.04 1.80 1.92 1nj0A13 ARG 6 HG2 0.04 0.16 -0.27 -0.04 1.67 1.56 1nj0A13 ARG 6 HG3 0.09 -0.05 0.08 -0.04 1.67 1.75 1nj0A13 ARG 6 HD2 0.15 -0.04 0.02 -0.04 3.22 3.31 1nj0A13 ARG 6 HD3 0.08 -0.02 -0.03 -0.04 3.22 3.21 1nj0A13 ILE 7 H 0.03 0.21 0.10 -0.55 8.25 8.03 1nj0A13 ILE 7 HA -0.07 0.41 1.10 -0.75 4.18 4.87 1nj0A13 ILE 7 HB -0.28 0.02 0.13 -0.04 1.89 1.72 1nj0A13 ILE 7 HG12 -0.60 -0.04 -0.15 -0.04 1.49 0.67 1nj0A13 ILE 7 HG13 -0.08 -0.00 -0.69 -0.04 1.21 0.39 1nj0A13 ILE 7 HG23 -1.28 -0.02 -0.09 -0.04 0.93 -0.50 1nj0A13 ILE 7 HD13 -0.08 0.02 -0.09 -0.04 0.88 0.69 1nj0A13 HIS 8 H -0.13 0.38 0.02 -0.55 8.41 8.14 1nj0A13 HIS 8 HA -0.03 0.10 0.71 -0.75 4.63 4.65 1nj0A13 HIS 8 HB2 0.00 0.03 -0.07 -0.04 3.26 3.18 1nj0A13 HIS 8 HB3 -0.03 0.08 -0.08 -0.04 3.20 3.13 1nj0A13 HIS 8 HD2 -0.03 -0.11 -0.40 -0.04 6.97 6.39 1nj0A13 HIS 8 HE1 -0.81 0.00 -0.03 -0.04 7.75 6.87 1nj0A13 ILE 9 H 0.06 0.21 0.12 -0.55 8.25 8.08 1nj0A13 ILE 9 HA 0.03 0.12 0.87 -0.75 4.18 4.44 1nj0A13 ILE 9 HB 0.03 0.04 0.10 -0.04 1.89 2.02 1nj0A13 ILE 9 HG12 0.04 0.05 -0.04 -0.04 1.49 1.50 1nj0A13 ILE 9 HG13 0.02 -0.08 -0.18 -0.04 1.21 0.93 1nj0A13 ILE 9 HG23 0.02 0.03 -0.06 -0.04 0.93 0.88 1nj0A13 ILE 9 HD13 -0.01 -0.01 -0.09 -0.04 0.88 0.73 1nj0A13 GLY 10 H 0.06 0.14 -0.04 -0.55 8.43 8.05 1nj0A13 GLY 10 HA2 0.06 0.26 0.87 -0.51 4.01 4.69 1nj0A13 GLY 10 HA3 0.09 0.11 0.31 -0.51 4.01 4.01 1nj0A13 PRO 11 HA 0.02 0.10 0.39 -0.51 4.44 4.45 1nj0A13 PRO 11 HB2 0.03 0.05 0.23 -0.04 2.28 2.54 1nj0A13 PRO 11 HB3 0.02 0.05 0.13 -0.04 2.02 2.18 1nj0A13 PRO 11 HG2 0.03 0.06 0.08 -0.04 2.03 2.17 1nj0A13 PRO 11 HG3 0.03 0.05 0.08 -0.04 2.03 2.15 1nj0A13 PRO 11 HD2 0.06 0.13 0.09 -0.04 3.68 3.93 1nj0A13 PRO 11 HD3 0.05 0.14 0.19 -0.04 3.65 3.99 1nj0A13 GLY 12 H 0.01 0.76 0.28 -0.55 8.43 8.94 1nj0A13 GLY 12 HA2 -0.01 0.00 0.31 -0.51 4.01 3.81 1nj0A13 GLY 12 HA3 -0.00 0.15 0.59 -0.51 4.01 4.24 1nj0A13 ARG 13 H 0.02 0.02 -0.53 -0.55 8.46 7.42 1nj0A13 ARG 13 HA -0.11 0.27 0.85 -0.75 4.34 4.60 1nj0A13 ARG 13 HB2 0.24 0.03 0.10 -0.04 1.90 2.23 1nj0A13 ARG 13 HB3 0.08 0.09 -0.05 -0.04 1.80 1.88 1nj0A13 ARG 13 HG2 0.08 -0.29 -0.26 -0.04 1.67 1.16 1nj0A13 ARG 13 HG3 0.14 0.05 -0.06 -0.04 1.67 1.75 1nj0A13 ARG 13 HD2 0.03 -0.01 -1.00 -0.04 3.22 2.20 1nj0A13 ARG 13 HD3 0.05 -0.01 -0.19 -0.04 3.22 3.03 1nj0A13 ALA 14 H -0.13 0.22 -0.16 -0.55 8.40 7.79 1nj0A13 ALA 14 HA -0.05 -0.03 0.48 -0.75 4.34 3.98 1nj0A13 ALA 14 HB3 -0.06 0.01 0.08 -0.04 1.41 1.39 1nj0A13 PHE 15 H -0.05 0.22 0.16 -0.55 8.34 8.12 1nj0A13 PHE 15 HA -0.11 0.21 0.86 -0.75 4.62 4.82 1nj0A13 PHE 15 HB2 -1.03 0.29 0.26 -0.04 3.15 2.63 1nj0A13 PHE 15 HB3 -0.60 -0.02 0.24 -0.04 3.06 2.63 1nj0A13 PHE 15 HD2 -0.13 0.09 -0.01 -0.04 7.28 7.19 1nj0A13 PHE 15 HE2 0.01 -0.04 -0.04 -0.04 7.38 7.27 1nj0A13 PHE 15 HZ 0.02 -0.03 -0.04 -0.04 7.32 7.23 1nj0A13 TYR 16 H 0.09 0.16 -0.17 -0.55 8.29 7.82 1nj0A13 TYR 16 HA 0.03 0.08 0.80 -0.75 4.56 4.71 1nj0A13 TYR 16 HB2 -0.02 -0.06 0.05 -0.04 3.06 3.00 1nj0A13 TYR 16 HB3 -0.01 0.03 0.16 -0.04 2.98 3.12 1nj0A13 TYR 16 HD2 0.01 -0.01 -0.21 -0.04 7.15 6.90 1nj0A13 TYR 16 HE2 0.01 0.01 -0.07 -0.04 6.85 6.76 1nj0A13 THR 17 H 0.16 0.55 0.19 -0.55 8.28 8.63 1nj0A13 THR 17 HA 0.15 0.10 0.85 -0.75 4.39 4.73 1nj0A13 THR 17 HB 0.11 0.07 -0.09 -0.04 4.32 4.36 1nj0A13 THR 17 HG23 0.14 0.05 0.12 -0.04 1.22 1.49 1nj0A13 THR 18 H 0.14 0.22 0.02 -0.55 8.28 8.11 1nj0A13 THR 18 HA 0.10 0.15 0.68 -0.75 4.39 4.57 1nj0A13 THR 18 HB 0.08 0.05 0.18 -0.04 4.32 4.59 1nj0A13 THR 18 HG23 0.25 0.00 -0.08 -0.04 1.22 1.35 1nj0A13 LYS 19 H 0.07 0.03 -0.63 -0.55 8.42 7.34 1nj0A13 LYS 19 HA 0.04 0.14 0.12 -0.75 4.32 3.86 1nj0A13 LYS 19 HB2 0.03 0.01 0.03 -0.04 1.87 1.90 1nj0A13 LYS 19 HB3 0.03 0.24 0.11 -0.04 1.79 2.13 1nj0A13 LYS 19 HG2 0.04 -0.20 -0.33 -0.04 1.46 0.93 1nj0A13 LYS 19 HG3 0.02 0.03 -0.07 -0.04 1.46 1.40 1nj0A13 LYS 19 HD2 0.02 0.01 -0.07 -0.04 1.69 1.61 1nj0A13 LYS 19 HD3 0.03 0.13 -0.17 -0.04 1.68 1.62 1nj0A13 LYS 19 HE2 0.01 0.02 -0.07 -0.04 2.99 2.92 1nj0A13 LYS 19 HE3 0.02 -0.11 -0.10 -0.04 2.99 2.76