============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 1 1.000 -0.934 17.575 4.467 -99.200 -91.000 PHE 2 1.000 3.282 12.201 2.842 -99.200 -91.000 HIS 3 0.900 -1.175 14.813 9.945 -99.200 -91.000 HIS 4 0.900 -6.146 11.744 8.360 -99.200 -91.000 PHE 6 1.000 0.817 7.417 0.636 -99.200 -91.000 HIS 11 0.900 -3.283 -0.090 9.758 -99.200 -91.000 HIS 17 0.900 3.152 -6.537 0.986 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2josA2 PHE 1 HA 0.17 -0.05 0.19 -0.75 4.62 4.18 2josA2 PHE 1 HB2 0.06 0.05 0.06 -0.04 3.15 3.27 2josA2 PHE 1 HB3 0.08 -0.03 -0.01 -0.04 3.06 3.06 2josA2 PHE 1 HD2 0.04 0.03 -0.01 -0.04 7.28 7.30 2josA2 PHE 1 HE2 -0.05 0.04 -0.00 -0.04 7.38 7.33 2josA2 PHE 1 HZ -0.13 0.05 0.00 -0.04 7.32 7.21 2josA2 PHE 2 H -0.63 0.16 -0.04 -0.55 8.34 7.28 2josA2 PHE 2 HA -0.13 0.05 0.69 -0.75 4.62 4.47 2josA2 PHE 2 HB2 -0.31 -0.13 0.10 -0.04 3.15 2.77 2josA2 PHE 2 HB3 -0.35 0.19 -0.20 -0.04 3.06 2.66 2josA2 PHE 2 HD2 -0.25 -0.05 -0.02 -0.04 7.28 6.91 2josA2 PHE 2 HE2 -0.13 0.03 -0.01 -0.04 7.38 7.23 2josA2 PHE 2 HZ -0.12 0.02 -0.01 -0.04 7.32 7.18 2josA2 HIS 3 H -0.48 0.20 0.06 -0.55 8.41 7.64 2josA2 HIS 3 HA -0.55 0.20 0.61 -0.75 4.63 4.14 2josA2 HIS 3 HB2 -0.68 0.04 0.09 -0.04 3.26 2.67 2josA2 HIS 3 HB3 -0.12 -0.02 0.11 -0.04 3.20 3.13 2josA2 HIS 3 HD2 -0.14 -0.01 -0.10 -0.04 6.97 6.68 2josA2 HIS 3 HE1 -0.05 0.02 0.01 -0.04 7.75 7.69 2josA2 HIS 4 H 0.12 0.01 0.04 -0.55 8.41 8.04 2josA2 HIS 4 HA -0.12 0.18 0.61 -0.75 4.63 4.55 2josA2 HIS 4 HB2 -0.06 0.03 0.16 -0.04 3.26 3.36 2josA2 HIS 4 HB3 -0.22 0.11 -0.20 -0.04 3.20 2.84 2josA2 HIS 4 HD2 0.13 -0.13 -0.05 -0.04 6.97 6.88 2josA2 HIS 4 HE1 0.06 0.04 -0.02 -0.04 7.75 7.77 2josA2 ILE 5 H 0.03 0.04 -0.01 -0.55 8.25 7.77 2josA2 ILE 5 HA -0.13 0.25 0.79 -0.75 4.18 4.34 2josA2 ILE 5 HB 0.17 0.09 0.13 -0.04 1.89 2.25 2josA2 ILE 5 HG12 -0.09 0.09 -0.04 -0.04 1.49 1.42 2josA2 ILE 5 HG13 0.02 -0.39 0.02 -0.04 1.21 0.82 2josA2 ILE 5 HG23 0.07 0.03 0.11 -0.04 0.93 1.09 2josA2 ILE 5 HD13 0.15 0.07 -0.01 -0.04 0.88 1.05 2josA2 PHE 6 H 0.23 0.08 -0.14 -0.55 8.34 7.96 2josA2 PHE 6 HA -0.02 0.22 0.88 -0.75 4.62 4.95 2josA2 PHE 6 HB2 0.18 0.03 0.03 -0.04 3.15 3.35 2josA2 PHE 6 HB3 0.06 0.07 0.00 -0.04 3.06 3.15 2josA2 PHE 6 HD2 -0.01 -0.04 -0.13 -0.04 7.28 7.06 2josA2 PHE 6 HE2 -0.09 0.04 -0.02 -0.04 7.38 7.27 2josA2 PHE 6 HZ -0.11 0.03 -0.01 -0.04 7.32 7.19 2josA2 ARG 7 H 0.05 0.11 -0.43 -0.55 8.46 7.63 2josA2 ARG 7 HA -0.03 0.19 0.49 -0.75 4.34 4.24 2josA2 ARG 7 HB2 0.01 0.01 0.06 -0.04 1.90 1.94 2josA2 ARG 7 HB3 0.02 0.11 -0.02 -0.04 1.80 1.88 2josA2 ARG 7 HG2 0.04 0.02 0.03 -0.04 1.67 1.72 2josA2 ARG 7 HG3 -0.05 -0.01 0.16 -0.04 1.67 1.73 2josA2 ARG 7 HD2 -0.00 0.02 0.06 -0.04 3.22 3.25 2josA2 ARG 7 HD3 0.01 0.02 0.04 -0.04 3.22 3.24 2josA2 GLY 8 H -0.05 0.08 -0.49 -0.55 8.43 7.42 2josA2 GLY 8 HA2 0.04 0.21 0.75 -0.51 4.01 4.49 2josA2 GLY 8 HA3 -0.02 0.14 0.23 -0.51 4.01 3.85 2josA2 ILE 9 H -0.16 0.11 -0.20 -0.55 8.25 7.45 2josA2 ILE 9 HA -0.15 0.08 0.45 -0.75 4.18 3.80 2josA2 ILE 9 HB -0.46 0.07 0.14 -0.04 1.89 1.59 2josA2 ILE 9 HG12 -0.27 0.02 0.08 -0.04 1.49 1.28 2josA2 ILE 9 HG13 -0.51 0.06 0.08 -0.04 1.21 0.79 2josA2 ILE 9 HG23 -0.31 0.00 0.04 -0.04 0.93 0.63 2josA2 ILE 9 HD13 -0.17 0.00 0.04 -0.04 0.88 0.71 2josA2 VAL 10 H -0.21 0.06 -0.90 -0.55 8.24 6.65 2josA2 VAL 10 HA -0.12 0.14 0.53 -0.75 4.13 3.93 2josA2 VAL 10 HB -0.36 0.11 -0.03 -0.04 2.12 1.79 2josA2 VAL 10 HG13 -0.21 0.00 -0.14 -0.04 0.97 0.59 2josA2 VAL 10 HG23 -0.07 0.05 -0.02 -0.04 0.95 0.87 2josA2 HIS 11 H -0.34 0.20 -0.12 -0.55 8.41 7.60 2josA2 HIS 11 HA -0.03 0.11 0.41 -0.75 4.63 4.37 2josA2 HIS 11 HB2 -0.03 0.07 0.10 -0.04 3.26 3.36 2josA2 HIS 11 HB3 -0.02 0.02 0.07 -0.04 3.20 3.22 2josA2 HIS 11 HD2 -0.02 -0.04 0.13 -0.04 6.97 7.00 2josA2 HIS 11 HE1 -0.00 -0.00 0.00 -0.04 7.75 7.71 2josA2 VAL 12 H -0.04 0.28 -0.34 -0.55 8.24 7.60 2josA2 VAL 12 HA -0.03 0.10 0.47 -0.75 4.13 3.92 2josA2 VAL 12 HB -0.10 -0.02 0.13 -0.04 2.12 2.10 2josA2 VAL 12 HG13 -0.07 0.01 -0.03 -0.04 0.97 0.84 2josA2 VAL 12 HG23 -0.04 -0.03 -0.01 -0.04 0.95 0.84 2josA2 GLY 13 H -0.13 0.48 -0.04 -0.55 8.43 8.20 2josA2 GLY 13 HA2 -0.30 -0.01 0.35 -0.51 4.01 3.54 2josA2 GLY 13 HA3 -0.19 0.13 0.33 -0.51 4.01 3.77 2josA2 LYS 14 H -0.08 0.39 -0.60 -0.55 8.42 7.59 2josA2 LYS 14 HA 0.03 0.02 0.40 -0.75 4.32 4.01 2josA2 LYS 14 HB2 0.02 0.16 0.13 -0.04 1.87 2.14 2josA2 LYS 14 HB3 0.04 -0.02 -0.05 -0.04 1.79 1.71 2josA2 LYS 14 HG2 0.04 -0.03 -0.01 -0.04 1.46 1.42 2josA2 LYS 14 HG3 0.06 -0.06 -0.02 -0.04 1.46 1.41 2josA2 LYS 14 HD2 -0.02 -0.00 0.05 -0.04 1.69 1.68 2josA2 LYS 14 HD3 -0.00 -0.03 -0.16 -0.04 1.68 1.45 2josA2 LYS 14 HE2 -0.01 -0.05 -0.05 -0.04 2.99 2.84 2josA2 LYS 14 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 2josA2 THR 15 H -0.05 0.39 -0.26 -0.55 8.28 7.81 2josA2 THR 15 HA -0.01 0.02 0.43 -0.75 4.39 4.07 2josA2 THR 15 HB -0.02 0.24 0.38 -0.04 4.32 4.88 2josA2 THR 15 HG23 -0.04 -0.02 -0.05 -0.04 1.22 1.06 2josA2 ILE 16 H -0.12 0.47 -0.02 -0.55 8.25 8.03 2josA2 ILE 16 HA -0.04 0.04 0.35 -0.75 4.18 3.78 2josA2 ILE 16 HB -0.26 0.07 0.11 -0.04 1.89 1.77 2josA2 ILE 16 HG12 -0.08 -0.01 -0.01 -0.04 1.49 1.35 2josA2 ILE 16 HG13 -0.08 -0.03 0.03 -0.04 1.21 1.09 2josA2 ILE 16 HG23 -0.02 -0.01 -0.06 -0.04 0.93 0.81 2josA2 ILE 16 HD13 -0.17 -0.01 -0.17 -0.04 0.88 0.48 2josA2 HIS 17 H -0.27 0.55 -0.13 -0.55 8.41 8.02 2josA2 HIS 17 HA -0.01 -0.04 0.39 -0.75 4.63 4.22 2josA2 HIS 17 HB2 -0.00 0.12 0.09 -0.04 3.26 3.43 2josA2 HIS 17 HB3 -0.00 -0.06 0.12 -0.04 3.20 3.21 2josA2 HIS 17 HD2 -0.01 -0.06 -0.02 -0.04 6.97 6.83 2josA2 HIS 17 HE1 -0.02 -0.06 -0.01 -0.04 7.75 7.62 2josA2 ARG 18 H 0.03 0.30 -0.99 -0.55 8.46 7.25 2josA2 ARG 18 HA 0.04 0.02 0.63 -0.75 4.34 4.28 2josA2 ARG 18 HB2 0.01 0.16 0.34 -0.04 1.90 2.37 2josA2 ARG 18 HB3 0.01 -0.08 0.03 -0.04 1.80 1.72 2josA2 ARG 18 HG2 0.02 -0.07 0.06 -0.04 1.67 1.63 2josA2 ARG 18 HG3 0.03 -0.04 0.06 -0.04 1.67 1.68 2josA2 ARG 18 HD2 0.02 0.03 -0.18 -0.04 3.22 3.05 2josA2 ARG 18 HD3 0.01 -0.07 -0.03 -0.04 3.22 3.09 2josA2 LEU 19 H 0.02 0.57 0.06 -0.55 8.37 8.47 2josA2 LEU 19 HA 0.01 0.16 0.87 -0.75 4.35 4.64 2josA2 LEU 19 HB2 0.00 0.06 0.05 -0.04 1.64 1.71 2josA2 LEU 19 HB3 0.00 -0.04 0.10 -0.04 1.64 1.66 2josA2 LEU 19 HG 0.00 0.08 -0.01 -0.04 1.64 1.67 2josA2 LEU 19 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.82 2josA2 LEU 19 HD23 0.00 -0.00 0.04 -0.04 0.89 0.89 2josA2 VAL 20 H 0.05 0.24 -0.16 -0.55 8.24 7.81 2josA2 VAL 20 HA 0.03 0.03 0.37 -0.75 4.13 3.81 2josA2 VAL 20 HB 0.11 -0.03 0.02 -0.04 2.12 2.19 2josA2 VAL 20 HG13 0.05 -0.01 0.07 -0.04 0.97 1.04 2josA2 VAL 20 HG23 0.03 -0.01 -0.09 -0.04 0.95 0.84 2josA2 THR 21 H 0.02 0.20 -0.21 -0.55 8.28 7.75 2josA2 THR 21 HA 0.01 0.08 0.40 -0.75 4.39 4.12 2josA2 THR 21 HB 0.01 0.05 0.04 -0.04 4.32 4.37 2josA2 THR 21 HG23 0.00 -0.01 -0.05 -0.04 1.22 1.12 2josA2 GLY 22 H 0.01 0.40 -1.43 -0.55 8.43 6.87 2josA2 GLY 22 HA2 0.01 0.09 0.16 -0.51 4.01 3.76 2josA2 GLY 22 HA3 0.00 0.01 0.11 -0.51 4.01 3.63