============================================================================= 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 0.645 13.176 -4.118 -99.200 -91.000 PHE 2 1.000 3.393 15.366 4.042 -99.200 -91.000 HIS 3 0.900 -4.923 11.433 5.337 -99.200 -91.000 HIS 4 0.900 -4.109 10.659 -2.739 -99.200 -91.000 PHE 6 1.000 1.052 9.661 5.768 -99.200 -91.000 HIS 11 0.900 -4.541 -1.346 0.057 -99.200 -91.000 HIS 17 0.900 3.365 -7.371 8.921 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojoA13 PHE 1 HA 0.00 -0.02 0.22 -0.75 4.62 4.07 2ojoA13 PHE 1 HB2 -0.01 0.05 0.07 -0.04 3.15 3.21 2ojoA13 PHE 1 HB3 0.09 0.02 -0.05 -0.04 3.06 3.08 2ojoA13 PHE 1 HD2 -0.03 -0.06 0.01 -0.04 7.28 7.16 2ojoA13 PHE 1 HE2 -0.06 0.02 -0.00 -0.04 7.38 7.29 2ojoA13 PHE 1 HZ -0.08 0.04 0.00 -0.04 7.32 7.24 2ojoA13 PHE 2 H 0.39 0.28 0.09 -0.55 8.34 8.55 2ojoA13 PHE 2 HA -0.17 0.04 0.35 -0.75 4.62 4.08 2ojoA13 PHE 2 HB2 0.10 0.02 0.17 -0.04 3.15 3.40 2ojoA13 PHE 2 HB3 0.17 0.04 -0.02 -0.04 3.06 3.21 2ojoA13 PHE 2 HD2 0.09 -0.03 0.02 -0.04 7.28 7.32 2ojoA13 PHE 2 HE2 0.04 0.01 0.01 -0.04 7.38 7.40 2ojoA13 PHE 2 HZ 0.03 0.02 0.01 -0.04 7.32 7.34 2ojoA13 HIS 3 H 0.35 0.13 -0.29 -0.55 8.41 8.05 2ojoA13 HIS 3 HA 0.36 0.06 0.36 -0.75 4.63 4.66 2ojoA13 HIS 3 HB2 0.16 0.01 0.08 -0.04 3.26 3.47 2ojoA13 HIS 3 HB3 0.07 0.03 -0.02 -0.04 3.20 3.24 2ojoA13 HIS 3 HD2 0.04 0.01 -0.04 -0.04 6.97 6.94 2ojoA13 HIS 3 HE1 0.11 0.02 -0.01 -0.04 7.75 7.83 2ojoA13 HIS 4 H 0.30 0.11 -0.17 -0.55 8.41 8.11 2ojoA13 HIS 4 HA -0.02 -0.00 0.35 -0.75 4.63 4.20 2ojoA13 HIS 4 HB2 -0.00 0.24 0.22 -0.04 3.26 3.68 2ojoA13 HIS 4 HB3 -0.01 -0.01 0.03 -0.04 3.20 3.17 2ojoA13 HIS 4 HD2 -0.10 -0.02 0.05 -0.04 6.97 6.86 2ojoA13 HIS 4 HE1 -0.13 0.02 0.02 -0.04 7.75 7.60 2ojoA13 ILE 5 H 0.10 0.46 -0.18 -0.55 8.25 8.08 2ojoA13 ILE 5 HA 0.02 -0.04 0.36 -0.75 4.18 3.77 2ojoA13 ILE 5 HB -0.70 0.20 0.16 -0.04 1.89 1.50 2ojoA13 ILE 5 HG12 -0.11 -0.01 0.01 -0.04 1.49 1.33 2ojoA13 ILE 5 HG13 0.13 -0.08 0.05 -0.04 1.21 1.27 2ojoA13 ILE 5 HG23 -0.13 -0.01 -0.04 -0.04 0.93 0.71 2ojoA13 ILE 5 HD13 -0.03 0.03 -0.14 -0.04 0.88 0.69 2ojoA13 PHE 6 H -0.64 0.44 -0.13 -0.55 8.34 7.45 2ojoA13 PHE 6 HA -0.03 -0.04 0.38 -0.75 4.62 4.17 2ojoA13 PHE 6 HB2 -0.15 0.20 0.16 -0.04 3.15 3.32 2ojoA13 PHE 6 HB3 -0.09 -0.06 0.10 -0.04 3.06 2.97 2ojoA13 PHE 6 HD2 0.00 -0.07 -0.01 -0.04 7.28 7.16 2ojoA13 PHE 6 HE2 0.02 -0.06 -0.08 -0.04 7.38 7.22 2ojoA13 PHE 6 HZ -0.23 -0.04 -0.01 -0.04 7.32 7.00 2ojoA13 ARG 7 H 0.02 0.61 -0.45 -0.55 8.46 8.09 2ojoA13 ARG 7 HA 0.02 0.04 0.60 -0.75 4.34 4.25 2ojoA13 ARG 7 HB2 -0.08 0.01 0.28 -0.04 1.90 2.07 2ojoA13 ARG 7 HB3 -0.10 -0.06 0.07 -0.04 1.80 1.67 2ojoA13 ARG 7 HG2 -0.10 -0.05 -0.11 -0.04 1.67 1.37 2ojoA13 ARG 7 HG3 -0.11 0.17 -0.12 -0.04 1.67 1.57 2ojoA13 ARG 7 HD2 -0.15 -0.04 -0.12 -0.04 3.22 2.88 2ojoA13 ARG 7 HD3 -0.31 -0.04 -0.04 -0.04 3.22 2.80 2ojoA13 ALA 8 H 0.01 0.52 0.18 -0.55 8.40 8.57 2ojoA13 ALA 8 HA -0.02 0.01 0.45 -0.75 4.34 4.03 2ojoA13 ALA 8 HB3 0.04 0.01 0.08 -0.04 1.41 1.50 2ojoA13 ILE 9 H 0.06 0.78 -0.15 -0.55 8.25 8.39 2ojoA13 ILE 9 HA 0.05 0.01 0.47 -0.75 4.18 3.96 2ojoA13 ILE 9 HB 0.05 0.04 0.06 -0.04 1.89 2.00 2ojoA13 ILE 9 HG12 0.04 -0.03 0.02 -0.04 1.49 1.48 2ojoA13 ILE 9 HG13 0.06 -0.02 -0.05 -0.04 1.21 1.16 2ojoA13 ILE 9 HG23 0.15 -0.02 -0.06 -0.04 0.93 0.95 2ojoA13 ILE 9 HD13 0.05 -0.01 -0.17 -0.04 0.88 0.70 2ojoA13 VAL 10 H 0.09 0.38 -0.26 -0.55 8.24 7.89 2ojoA13 VAL 10 HA 0.03 -0.00 0.39 -0.75 4.13 3.79 2ojoA13 VAL 10 HB 0.09 0.18 0.32 -0.04 2.12 2.67 2ojoA13 VAL 10 HG13 0.02 -0.03 -0.08 -0.04 0.97 0.84 2ojoA13 VAL 10 HG23 0.03 -0.05 0.16 -0.04 0.95 1.04 2ojoA13 HIS 11 H 0.21 0.46 -0.25 -0.55 8.41 8.28 2ojoA13 HIS 11 HA 0.01 0.02 0.40 -0.75 4.63 4.30 2ojoA13 HIS 11 HB2 0.01 0.17 0.20 -0.04 3.26 3.60 2ojoA13 HIS 11 HB3 0.01 -0.01 0.07 -0.04 3.20 3.22 2ojoA13 HIS 11 HD2 -0.01 0.05 0.03 -0.04 6.97 7.00 2ojoA13 HIS 11 HE1 0.00 -0.00 -0.01 -0.04 7.75 7.70 2ojoA13 VAL 12 H 0.14 0.41 0.01 -0.55 8.24 8.25 2ojoA13 VAL 12 HA 0.06 -0.03 0.38 -0.75 4.13 3.78 2ojoA13 VAL 12 HB 0.06 0.01 0.18 -0.04 2.12 2.32 2ojoA13 VAL 12 HG13 0.06 -0.00 0.13 -0.04 0.97 1.11 2ojoA13 VAL 12 HG23 0.04 -0.01 -0.08 -0.04 0.95 0.86 2ojoA13 ALA 13 H 0.05 0.47 -0.41 -0.55 8.40 7.96 2ojoA13 ALA 13 HA 0.05 0.00 0.50 -0.75 4.34 4.13 2ojoA13 ALA 13 HB3 0.02 0.07 0.07 -0.04 1.41 1.52 2ojoA13 LYS 14 H 0.00 0.83 0.10 -0.55 8.42 8.79 2ojoA13 LYS 14 HA -0.02 -0.02 0.41 -0.75 4.32 3.93 2ojoA13 LYS 14 HB2 -0.07 -0.04 0.15 -0.04 1.87 1.87 2ojoA13 LYS 14 HB3 -0.11 0.03 0.33 -0.04 1.79 1.99 2ojoA13 LYS 14 HG2 -0.10 -0.02 -0.34 -0.04 1.46 0.95 2ojoA13 LYS 14 HG3 -0.06 -0.03 0.01 -0.04 1.46 1.34 2ojoA13 LYS 14 HD2 -0.31 -0.02 -0.05 -0.04 1.69 1.27 2ojoA13 LYS 14 HD3 -0.18 -0.03 -0.05 -0.04 1.68 1.38 2ojoA13 LYS 14 HE2 -0.07 0.03 -0.02 -0.04 2.99 2.88 2ojoA13 LYS 14 HE3 -0.09 -0.03 -0.03 -0.04 2.99 2.80 2ojoA13 THR 15 H -0.02 0.89 -0.07 -0.55 8.28 8.53 2ojoA13 THR 15 HA -0.02 0.02 0.45 -0.75 4.39 4.09 2ojoA13 THR 15 HB 0.02 -0.01 0.17 -0.04 4.32 4.45 2ojoA13 THR 15 HG23 0.01 -0.02 -0.02 -0.04 1.22 1.14 2ojoA13 ILE 16 H 0.03 0.46 0.05 -0.55 8.25 8.24 2ojoA13 ILE 16 HA 0.01 -0.03 0.38 -0.75 4.18 3.79 2ojoA13 ILE 16 HB 0.02 -0.03 0.07 -0.04 1.89 1.91 2ojoA13 ILE 16 HG12 0.04 0.03 0.18 -0.04 1.49 1.70 2ojoA13 ILE 16 HG13 0.06 -0.08 0.19 -0.04 1.21 1.34 2ojoA13 ILE 16 HG23 0.02 0.03 0.14 -0.04 0.93 1.08 2ojoA13 ILE 16 HD13 0.09 0.02 -0.01 -0.04 0.88 0.93 2ojoA13 HIS 17 H 0.12 0.53 -0.49 -0.55 8.41 8.03 2ojoA13 HIS 17 HA -0.01 -0.01 0.45 -0.75 4.63 4.31 2ojoA13 HIS 17 HB2 -0.01 0.09 0.13 -0.04 3.26 3.43 2ojoA13 HIS 17 HB3 -0.02 0.06 0.10 -0.04 3.20 3.30 2ojoA13 HIS 17 HD2 -0.01 -0.03 -0.00 -0.04 6.97 6.89 2ojoA13 HIS 17 HE1 -0.01 -0.02 0.00 -0.04 7.75 7.68 2ojoA13 ARG 18 H 0.06 0.29 -0.29 -0.55 8.46 7.97 2ojoA13 ARG 18 HA 0.05 -0.01 0.53 -0.75 4.34 4.16 2ojoA13 ARG 18 HB2 0.01 0.04 0.17 -0.04 1.90 2.07 2ojoA13 ARG 18 HB3 0.00 -0.03 0.48 -0.04 1.80 2.21 2ojoA13 ARG 18 HG2 -0.01 -0.08 -0.01 -0.04 1.67 1.53 2ojoA13 ARG 18 HG3 -0.00 -0.01 -0.25 -0.04 1.67 1.36 2ojoA13 ARG 18 HD2 0.00 0.00 0.01 -0.04 3.22 3.19 2ojoA13 ARG 18 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 2ojoA13 LEU 19 H 0.00 0.64 0.15 -0.55 8.37 8.61 2ojoA13 LEU 19 HA -0.01 -0.02 0.38 -0.75 4.35 3.94 2ojoA13 LEU 19 HB2 -0.00 0.00 0.08 -0.04 1.64 1.68 2ojoA13 LEU 19 HB3 -0.01 0.05 -0.01 -0.04 1.64 1.62 2ojoA13 LEU 19 HG -0.00 -0.04 0.04 -0.04 1.64 1.60 2ojoA13 LEU 19 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.86 2ojoA13 LEU 19 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 2ojoA13 VAL 20 H -0.04 0.51 -0.29 -0.55 8.24 7.86 2ojoA13 VAL 20 HA -0.05 -0.02 0.40 -0.75 4.13 3.71 2ojoA13 VAL 20 HB -0.14 0.09 0.24 -0.04 2.12 2.27 2ojoA13 VAL 20 HG13 -0.13 -0.04 -0.10 -0.04 0.97 0.67 2ojoA13 VAL 20 HG23 -0.04 -0.10 0.06 -0.04 0.95 0.83 2ojoA13 THR 21 H -0.09 0.32 -0.48 -0.55 8.28 7.47 2ojoA13 THR 21 HA -0.10 -0.03 0.53 -0.75 4.39 4.04 2ojoA13 THR 21 HB -0.02 0.12 0.28 -0.04 4.32 4.66 2ojoA13 THR 21 HG23 0.01 -0.07 0.00 -0.04 1.22 1.12 2ojoA13 GLY 22 H -0.03 0.33 -0.36 -0.55 8.43 7.83 2ojoA13 GLY 22 HA2 -0.01 0.00 0.25 -0.51 4.01 3.74 2ojoA13 GLY 22 HA3 -0.01 -0.02 0.18 -0.51 4.01 3.65