============================================================================= 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 -2.477 -1.390 -3.729 -99.200 -91.000 PHE 12 1.000 -5.929 -2.196 3.306 -99.200 -91.000 TYR 13 0.840 4.057 2.857 1.998 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nj0A12 ARG 4 HA 0.00 -0.06 0.21 -0.75 4.34 3.74 1nj0A12 ARG 4 HB2 0.00 -0.04 0.06 -0.04 1.90 1.89 1nj0A12 ARG 4 HB3 -0.00 0.02 0.12 -0.04 1.80 1.90 1nj0A12 ARG 4 HG2 0.00 -0.02 -0.02 -0.04 1.67 1.59 1nj0A12 ARG 4 HG3 0.01 0.06 -0.16 -0.04 1.67 1.53 1nj0A12 ARG 4 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.17 1nj0A12 ARG 4 HD3 0.01 0.03 0.01 -0.04 3.22 3.23 1nj0A12 LYS 5 H 0.00 0.07 0.10 -0.55 8.42 8.05 1nj0A12 LYS 5 HA -0.02 0.33 0.76 -0.75 4.32 4.64 1nj0A12 LYS 5 HB2 -0.00 -0.17 0.04 -0.04 1.87 1.69 1nj0A12 LYS 5 HB3 0.01 -0.02 0.08 -0.04 1.79 1.83 1nj0A12 LYS 5 HG2 0.03 -0.01 -0.37 -0.04 1.46 1.08 1nj0A12 LYS 5 HG3 0.03 0.11 0.01 -0.04 1.46 1.57 1nj0A12 LYS 5 HD2 0.06 0.01 -0.04 -0.04 1.69 1.67 1nj0A12 LYS 5 HD3 0.15 -0.01 -0.10 -0.04 1.68 1.68 1nj0A12 LYS 5 HE2 0.14 0.01 -0.05 -0.04 2.99 3.06 1nj0A12 LYS 5 HE3 0.01 -0.16 0.07 -0.04 2.99 2.87 1nj0A12 ARG 6 H -0.03 0.62 0.24 -0.55 8.46 8.74 1nj0A12 ARG 6 HA -0.07 0.02 0.67 -0.75 4.34 4.20 1nj0A12 ARG 6 HB2 -0.15 -0.04 0.00 -0.04 1.90 1.68 1nj0A12 ARG 6 HB3 -0.00 0.09 -0.22 -0.04 1.80 1.63 1nj0A12 ARG 6 HG2 -0.04 0.12 0.05 -0.04 1.67 1.76 1nj0A12 ARG 6 HG3 -0.11 -0.06 0.10 -0.04 1.67 1.56 1nj0A12 ARG 6 HD2 0.15 -0.04 -0.05 -0.04 3.22 3.24 1nj0A12 ARG 6 HD3 0.03 0.03 -0.08 -0.04 3.22 3.16 1nj0A12 ILE 7 H -0.16 0.19 0.12 -0.55 8.25 7.85 1nj0A12 ILE 7 HA 0.03 0.15 1.11 -0.75 4.18 4.71 1nj0A12 ILE 7 HB -0.03 0.00 0.09 -0.04 1.89 1.92 1nj0A12 ILE 7 HG12 0.14 0.01 -0.10 -0.04 1.49 1.50 1nj0A12 ILE 7 HG13 0.22 0.01 -0.45 -0.04 1.21 0.95 1nj0A12 ILE 7 HG23 -0.16 -0.01 -0.06 -0.04 0.93 0.67 1nj0A12 ILE 7 HD13 0.03 0.01 -0.05 -0.04 0.88 0.83 1nj0A12 HIS 8 H 0.04 0.62 0.24 -0.55 8.41 8.77 1nj0A12 HIS 8 HA 0.07 0.12 0.91 -0.75 4.63 4.97 1nj0A12 HIS 8 HB2 0.16 0.05 0.13 -0.04 3.26 3.56 1nj0A12 HIS 8 HB3 0.09 -0.03 0.02 -0.04 3.20 3.24 1nj0A12 HIS 8 HD2 -0.01 0.03 -0.05 -0.04 6.97 6.89 1nj0A12 HIS 8 HE1 0.02 0.00 -0.06 -0.04 7.75 7.67 1nj0A12 ILE 9 H 0.14 0.22 0.07 -0.55 8.25 8.14 1nj0A12 ILE 9 HA 0.09 0.20 0.96 -0.75 4.18 4.68 1nj0A12 ILE 9 HB 0.03 0.02 0.14 -0.04 1.89 2.03 1nj0A12 ILE 9 HG12 -0.02 0.01 -0.11 -0.04 1.49 1.32 1nj0A12 ILE 9 HG13 0.05 0.10 -0.58 -0.04 1.21 0.73 1nj0A12 ILE 9 HG23 -0.00 0.01 -0.09 -0.04 0.93 0.81 1nj0A12 ILE 9 HD13 -0.02 -0.00 -0.19 -0.04 0.88 0.63 1nj0A12 GLY 10 H 0.08 0.25 0.08 -0.55 8.43 8.29 1nj0A12 GLY 10 HA2 0.05 0.23 0.76 -0.51 4.01 4.53 1nj0A12 GLY 10 HA3 0.07 0.08 0.36 -0.51 4.01 4.01 1nj0A12 PRO 11 HA 0.00 0.13 0.45 -0.51 4.44 4.51 1nj0A12 PRO 11 HB2 0.00 0.05 0.22 -0.04 2.28 2.51 1nj0A12 PRO 11 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 1nj0A12 PRO 11 HG2 0.02 0.05 0.07 -0.04 2.03 2.12 1nj0A12 PRO 11 HG3 0.02 0.06 0.09 -0.04 2.03 2.15 1nj0A12 PRO 11 HD2 0.05 0.09 0.12 -0.04 3.68 3.90 1nj0A12 PRO 11 HD3 0.03 0.15 0.17 -0.04 3.65 3.96 1nj0A12 GLY 12 H -0.02 0.63 0.08 -0.55 8.43 8.57 1nj0A12 GLY 12 HA2 -0.04 0.02 0.27 -0.51 4.01 3.75 1nj0A12 GLY 12 HA3 -0.03 0.17 0.63 -0.51 4.01 4.27 1nj0A12 ARG 13 H -0.06 0.06 -0.43 -0.55 8.46 7.49 1nj0A12 ARG 13 HA -0.32 0.26 0.79 -0.75 4.34 4.32 1nj0A12 ARG 13 HB2 -0.08 -0.05 0.14 -0.04 1.90 1.87 1nj0A12 ARG 13 HB3 -0.25 0.10 -0.03 -0.04 1.80 1.58 1nj0A12 ARG 13 HG2 0.02 -0.29 -0.23 -0.04 1.67 1.13 1nj0A12 ARG 13 HG3 0.10 0.07 -0.05 -0.04 1.67 1.75 1nj0A12 ARG 13 HD2 -0.03 -0.07 -1.26 -0.04 3.22 1.82 1nj0A12 ARG 13 HD3 0.02 0.05 -0.21 -0.04 3.22 3.04 1nj0A12 ALA 14 H -0.23 0.29 -0.13 -0.55 8.40 7.78 1nj0A12 ALA 14 HA -0.06 0.01 0.39 -0.75 4.34 3.93 1nj0A12 ALA 14 HB3 -0.07 0.02 0.14 -0.04 1.41 1.45 1nj0A12 PHE 15 H 0.07 0.42 0.49 -0.55 8.34 8.78 1nj0A12 PHE 15 HA 0.06 0.17 0.89 -0.75 4.62 4.99 1nj0A12 PHE 15 HB2 0.12 0.20 0.26 -0.04 3.15 3.69 1nj0A12 PHE 15 HB3 0.13 -0.07 0.22 -0.04 3.06 3.30 1nj0A12 PHE 15 HD2 0.06 0.01 -0.02 -0.04 7.28 7.28 1nj0A12 PHE 15 HE2 0.03 -0.02 -0.06 -0.04 7.38 7.29 1nj0A12 PHE 15 HZ 0.02 -0.01 -0.06 -0.04 7.32 7.23 1nj0A12 TYR 16 H 0.21 0.22 -0.22 -0.55 8.29 7.95 1nj0A12 TYR 16 HA 0.00 0.07 0.98 -0.75 4.56 4.87 1nj0A12 TYR 16 HB2 0.01 -0.03 -0.01 -0.04 3.06 2.99 1nj0A12 TYR 16 HB3 0.01 0.01 0.13 -0.04 2.98 3.09 1nj0A12 TYR 16 HD2 -0.02 0.01 -0.00 -0.04 7.15 7.10 1nj0A12 TYR 16 HE2 -0.02 -0.00 -0.11 -0.04 6.85 6.68 1nj0A12 THR 17 H 0.03 0.51 0.29 -0.55 8.28 8.55 1nj0A12 THR 17 HA -0.23 0.08 0.97 -0.75 4.39 4.46 1nj0A12 THR 17 HB -0.06 0.12 0.06 -0.04 4.32 4.40 1nj0A12 THR 17 HG23 -0.01 0.00 -0.04 -0.04 1.22 1.13 1nj0A12 THR 18 H -0.34 0.10 0.08 -0.55 8.28 7.57 1nj0A12 THR 18 HA -0.09 0.04 0.66 -0.75 4.39 4.25 1nj0A12 THR 18 HB -0.06 -0.10 0.14 -0.04 4.32 4.26 1nj0A12 THR 18 HG23 -0.39 0.01 -0.07 -0.04 1.22 0.73 1nj0A12 LYS 19 H -0.04 0.03 0.02 -0.55 8.42 7.88 1nj0A12 LYS 19 HA -0.02 0.03 0.14 -0.75 4.32 3.71 1nj0A12 LYS 19 HB2 -0.04 -0.08 -0.14 -0.04 1.87 1.57 1nj0A12 LYS 19 HB3 -0.04 0.25 -0.03 -0.04 1.79 1.92 1nj0A12 LYS 19 HG2 -0.02 -0.01 0.02 -0.04 1.46 1.40 1nj0A12 LYS 19 HG3 -0.02 0.07 0.05 -0.04 1.46 1.52 1nj0A12 LYS 19 HD2 -0.02 -0.04 0.01 -0.04 1.69 1.60 1nj0A12 LYS 19 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 1nj0A12 LYS 19 HE2 -0.01 0.05 0.01 -0.04 2.99 3.00 1nj0A12 LYS 19 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.91