============================================================================= 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 -2.470 -0.462 -4.103 -99.200 -91.000 PHE 12 1.000 -6.116 -2.360 1.422 -99.200 -91.000 TYR 13 0.840 4.102 2.134 3.355 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nj0A21 ARG 4 HA -0.02 -0.06 0.18 -0.75 4.34 3.68 1nj0A21 ARG 4 HB2 -0.02 0.01 0.15 -0.04 1.90 1.99 1nj0A21 ARG 4 HB3 -0.02 -0.02 0.08 -0.04 1.80 1.79 1nj0A21 ARG 4 HG2 -0.01 -0.01 0.04 -0.04 1.67 1.64 1nj0A21 ARG 4 HG3 -0.01 -0.00 0.04 -0.04 1.67 1.66 1nj0A21 ARG 4 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.19 1nj0A21 ARG 4 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.18 1nj0A21 LYS 5 H -0.04 0.23 0.15 -0.55 8.42 8.21 1nj0A21 LYS 5 HA -0.08 0.06 0.49 -0.75 4.32 4.04 1nj0A21 LYS 5 HB2 -0.11 0.06 0.41 -0.04 1.87 2.18 1nj0A21 LYS 5 HB3 -0.06 0.17 -0.40 -0.04 1.79 1.46 1nj0A21 LYS 5 HG2 -0.07 -0.02 -0.22 -0.04 1.46 1.11 1nj0A21 LYS 5 HG3 -0.12 -0.11 -0.19 -0.04 1.46 0.99 1nj0A21 LYS 5 HD2 -0.04 0.05 -0.15 -0.04 1.69 1.51 1nj0A21 LYS 5 HD3 -0.05 -0.04 -0.09 -0.04 1.68 1.45 1nj0A21 LYS 5 HE2 -0.08 -0.01 -0.16 -0.04 2.99 2.70 1nj0A21 LYS 5 HE3 -0.06 0.03 -0.27 -0.04 2.99 2.64 1nj0A21 ARG 6 H -0.16 0.48 0.19 -0.55 8.46 8.42 1nj0A21 ARG 6 HA -0.12 0.11 0.65 -0.75 4.34 4.22 1nj0A21 ARG 6 HB2 -0.49 0.01 -0.10 -0.04 1.90 1.28 1nj0A21 ARG 6 HB3 -0.02 0.06 0.08 -0.04 1.80 1.87 1nj0A21 ARG 6 HG2 -0.10 -0.15 -0.31 -0.04 1.67 1.08 1nj0A21 ARG 6 HG3 -0.10 0.01 -0.07 -0.04 1.67 1.47 1nj0A21 ARG 6 HD2 0.01 -0.01 -0.08 -0.04 3.22 3.09 1nj0A21 ARG 6 HD3 0.01 0.06 -0.10 -0.04 3.22 3.15 1nj0A21 ILE 7 H -0.17 0.23 0.09 -0.55 8.25 7.86 1nj0A21 ILE 7 HA -0.21 0.21 1.10 -0.75 4.18 4.52 1nj0A21 ILE 7 HB -0.01 0.04 0.12 -0.04 1.89 2.00 1nj0A21 ILE 7 HG12 -0.32 0.00 -0.09 -0.04 1.49 1.04 1nj0A21 ILE 7 HG13 -0.28 -0.06 -0.78 -0.04 1.21 0.04 1nj0A21 ILE 7 HG23 0.12 -0.02 -0.08 -0.04 0.93 0.91 1nj0A21 ILE 7 HD13 -0.07 0.04 -0.07 -0.04 0.88 0.73 1nj0A21 HIS 8 H -0.04 0.69 0.11 -0.55 8.41 8.63 1nj0A21 HIS 8 HA 0.08 0.16 0.96 -0.75 4.63 5.08 1nj0A21 HIS 8 HB2 0.26 0.01 0.10 -0.04 3.26 3.59 1nj0A21 HIS 8 HB3 0.13 -0.00 0.01 -0.04 3.20 3.29 1nj0A21 HIS 8 HD2 -0.11 0.01 -0.04 -0.04 6.97 6.78 1nj0A21 HIS 8 HE1 -0.02 0.02 -0.06 -0.04 7.75 7.65 1nj0A21 ILE 9 H 0.16 0.24 0.08 -0.55 8.25 8.18 1nj0A21 ILE 9 HA 0.08 0.23 0.97 -0.75 4.18 4.70 1nj0A21 ILE 9 HB 0.06 0.02 0.13 -0.04 1.89 2.07 1nj0A21 ILE 9 HG12 0.07 0.02 -0.11 -0.04 1.49 1.42 1nj0A21 ILE 9 HG13 0.11 0.07 -0.49 -0.04 1.21 0.86 1nj0A21 ILE 9 HG23 0.02 0.01 -0.08 -0.04 0.93 0.83 1nj0A21 ILE 9 HD13 0.11 -0.01 -0.23 -0.04 0.88 0.71 1nj0A21 GLY 10 H 0.03 0.17 0.06 -0.55 8.43 8.15 1nj0A21 GLY 10 HA2 0.04 0.27 0.91 -0.51 4.01 4.72 1nj0A21 GLY 10 HA3 0.05 0.08 0.34 -0.51 4.01 3.98 1nj0A21 PRO 11 HA -0.00 0.12 0.42 -0.51 4.44 4.47 1nj0A21 PRO 11 HB2 -0.00 0.06 0.22 -0.04 2.28 2.52 1nj0A21 PRO 11 HB3 0.00 0.04 0.13 -0.04 2.02 2.16 1nj0A21 PRO 11 HG2 0.01 0.05 0.05 -0.04 2.03 2.10 1nj0A21 PRO 11 HG3 0.02 0.07 0.08 -0.04 2.03 2.15 1nj0A21 PRO 11 HD2 0.03 0.09 0.13 -0.04 3.68 3.89 1nj0A21 PRO 11 HD3 0.02 0.16 0.16 -0.04 3.65 3.95 1nj0A21 GLY 12 H -0.02 0.70 0.17 -0.55 8.43 8.73 1nj0A21 GLY 12 HA2 -0.05 0.02 0.28 -0.51 4.01 3.76 1nj0A21 GLY 12 HA3 -0.04 0.17 0.63 -0.51 4.01 4.26 1nj0A21 ARG 13 H -0.08 0.03 -0.43 -0.55 8.46 7.44 1nj0A21 ARG 13 HA -0.39 0.26 0.73 -0.75 4.34 4.18 1nj0A21 ARG 13 HB2 -0.11 -0.05 0.13 -0.04 1.90 1.84 1nj0A21 ARG 13 HB3 -0.31 0.10 -0.03 -0.04 1.80 1.52 1nj0A21 ARG 13 HG2 -0.01 -0.30 -0.21 -0.04 1.67 1.11 1nj0A21 ARG 13 HG3 0.08 0.07 -0.06 -0.04 1.67 1.72 1nj0A21 ARG 13 HD2 -0.08 0.06 -0.80 -0.04 3.22 2.35 1nj0A21 ARG 13 HD3 -0.01 0.07 -0.52 -0.04 3.22 2.71 1nj0A21 ALA 14 H -0.26 0.34 -0.13 -0.55 8.40 7.80 1nj0A21 ALA 14 HA -0.07 0.04 0.44 -0.75 4.34 3.98 1nj0A21 ALA 14 HB3 -0.08 0.02 0.14 -0.04 1.41 1.45 1nj0A21 PHE 15 H 0.03 0.70 0.49 -0.55 8.34 9.01 1nj0A21 PHE 15 HA 0.03 0.19 0.82 -0.75 4.62 4.90 1nj0A21 PHE 15 HB2 0.11 0.20 0.26 -0.04 3.15 3.68 1nj0A21 PHE 15 HB3 0.03 -0.06 0.20 -0.04 3.06 3.18 1nj0A21 PHE 15 HD2 0.07 0.03 -0.06 -0.04 7.28 7.28 1nj0A21 PHE 15 HE2 0.04 -0.01 -0.07 -0.04 7.38 7.30 1nj0A21 PHE 15 HZ 0.03 0.00 -0.06 -0.04 7.32 7.25 1nj0A21 TYR 16 H 0.19 0.21 -0.38 -0.55 8.29 7.76 1nj0A21 TYR 16 HA -0.01 0.01 0.81 -0.75 4.56 4.62 1nj0A21 TYR 16 HB2 0.00 -0.00 0.00 -0.04 3.06 3.02 1nj0A21 TYR 16 HB3 0.00 0.04 0.10 -0.04 2.98 3.08 1nj0A21 TYR 16 HD2 -0.00 0.02 -0.11 -0.04 7.15 7.02 1nj0A21 TYR 16 HE2 -0.00 0.04 -0.08 -0.04 6.85 6.77 1nj0A21 THR 17 H -0.39 0.33 0.21 -0.55 8.28 7.88 1nj0A21 THR 17 HA -0.17 0.12 0.66 -0.75 4.39 4.25 1nj0A21 THR 17 HB -0.08 -0.05 0.21 -0.04 4.32 4.35 1nj0A21 THR 17 HG23 0.01 0.04 -0.19 -0.04 1.22 1.04 1nj0A21 THR 18 H -0.92 0.17 -0.09 -0.55 8.28 6.90 1nj0A21 THR 18 HA -0.20 0.19 0.76 -0.75 4.39 4.38 1nj0A21 THR 18 HB -0.39 -0.06 -0.05 -0.04 4.32 3.78 1nj0A21 THR 18 HG23 -0.22 0.00 0.01 -0.04 1.22 0.98 1nj0A21 LYS 19 H -0.11 0.19 -0.55 -0.55 8.42 7.40 1nj0A21 LYS 19 HA -0.02 0.24 0.66 -0.75 4.32 4.45 1nj0A21 LYS 19 HB2 0.03 0.00 -0.19 -0.04 1.87 1.67 1nj0A21 LYS 19 HB3 -0.00 0.01 -0.03 -0.04 1.79 1.72 1nj0A21 LYS 19 HG2 0.01 -0.00 0.00 -0.04 1.46 1.43 1nj0A21 LYS 19 HG3 0.00 0.03 0.04 -0.04 1.46 1.49 1nj0A21 LYS 19 HD2 0.03 0.03 0.01 -0.04 1.69 1.71 1nj0A21 LYS 19 HD3 0.05 -0.02 -0.04 -0.04 1.68 1.63 1nj0A21 LYS 19 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.96 1nj0A21 LYS 19 HE3 0.02 0.01 0.00 -0.04 2.99 2.97