============================================================================= 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 1.212 15.160 8.041 -99.200 -91.000 PHE 2 1.000 -4.861 12.351 -0.832 -99.200 -91.000 HIS 3 0.900 3.190 10.895 -1.203 -99.200 -91.000 HIS 4 0.900 5.099 12.166 4.949 -99.200 -91.000 PHE 6 1.000 -4.823 7.867 -0.511 -99.200 -91.000 HIS 11 0.900 4.908 1.086 1.191 -99.200 -91.000 HIS 17 0.900 -3.291 -7.491 -0.613 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojmA2 PHE 1 HA 0.06 -0.04 0.21 -0.75 4.62 4.09 2ojmA2 PHE 1 HB2 0.09 0.06 -0.03 -0.04 3.15 3.23 2ojmA2 PHE 1 HB3 0.12 -0.07 0.06 -0.04 3.06 3.13 2ojmA2 PHE 1 HD2 -0.03 -0.03 0.03 -0.04 7.28 7.21 2ojmA2 PHE 1 HE2 -0.02 0.03 0.02 -0.04 7.38 7.37 2ojmA2 PHE 1 HZ 0.01 0.04 0.01 -0.04 7.32 7.34 2ojmA2 PHE 2 H 0.27 0.36 0.12 -0.55 8.34 8.53 2ojmA2 PHE 2 HA 0.25 0.06 0.37 -0.75 4.62 4.55 2ojmA2 PHE 2 HB2 0.07 0.07 0.16 -0.04 3.15 3.41 2ojmA2 PHE 2 HB3 0.06 -0.02 0.10 -0.04 3.06 3.16 2ojmA2 PHE 2 HD2 0.08 -0.00 -0.01 -0.04 7.28 7.30 2ojmA2 PHE 2 HE2 0.00 0.02 0.01 -0.04 7.38 7.38 2ojmA2 PHE 2 HZ -0.41 0.02 0.02 -0.04 7.32 6.92 2ojmA2 HIS 3 H 0.30 0.01 -0.66 -0.55 8.41 7.51 2ojmA2 HIS 3 HA -0.06 0.19 0.83 -0.75 4.63 4.82 2ojmA2 HIS 3 HB2 0.08 0.05 -0.02 -0.04 3.26 3.34 2ojmA2 HIS 3 HB3 0.12 -0.01 0.05 -0.04 3.20 3.31 2ojmA2 HIS 3 HD2 -0.00 0.01 0.03 -0.04 6.97 6.96 2ojmA2 HIS 3 HE1 0.07 0.03 -0.05 -0.04 7.75 7.76 2ojmA2 HIS 4 H 0.31 0.02 -0.01 -0.55 8.41 8.19 2ojmA2 HIS 4 HA -0.17 0.09 0.40 -0.75 4.63 4.19 2ojmA2 HIS 4 HB2 0.32 -0.08 0.20 -0.04 3.26 3.66 2ojmA2 HIS 4 HB3 0.01 0.06 0.03 -0.04 3.20 3.25 2ojmA2 HIS 4 HD2 0.01 -0.04 -0.05 -0.04 6.97 6.85 2ojmA2 HIS 4 HE1 0.04 0.02 0.02 -0.04 7.75 7.79 2ojmA2 ILE 5 H 0.12 0.27 -0.70 -0.55 8.25 7.39 2ojmA2 ILE 5 HA -0.05 0.20 0.88 -0.75 4.18 4.45 2ojmA2 ILE 5 HB 0.07 0.05 0.03 -0.04 1.89 2.00 2ojmA2 ILE 5 HG12 0.22 0.13 -0.10 -0.04 1.49 1.69 2ojmA2 ILE 5 HG13 0.14 0.02 -0.11 -0.04 1.21 1.22 2ojmA2 ILE 5 HG23 -0.04 -0.01 -0.06 -0.04 0.93 0.77 2ojmA2 ILE 5 HD13 -0.05 0.07 -0.24 -0.04 0.88 0.61 2ojmA2 PHE 6 H 0.11 0.29 -0.07 -0.55 8.34 8.11 2ojmA2 PHE 6 HA -0.12 0.02 0.40 -0.75 4.62 4.16 2ojmA2 PHE 6 HB2 -0.31 0.29 0.43 -0.04 3.15 3.51 2ojmA2 PHE 6 HB3 -0.14 -0.00 0.08 -0.04 3.06 2.95 2ojmA2 PHE 6 HD2 -0.43 0.08 0.16 -0.04 7.28 7.06 2ojmA2 PHE 6 HE2 -0.01 -0.01 0.05 -0.04 7.38 7.37 2ojmA2 PHE 6 HZ 0.08 0.00 0.03 -0.04 7.32 7.39 2ojmA2 ARG 7 H -0.05 0.24 -0.76 -0.55 8.46 7.33 2ojmA2 ARG 7 HA 0.02 0.09 0.59 -0.75 4.34 4.28 2ojmA2 ARG 7 HB2 -0.22 -0.02 0.03 -0.04 1.90 1.65 2ojmA2 ARG 7 HB3 -0.32 0.15 0.07 -0.04 1.80 1.66 2ojmA2 ARG 7 HG2 -0.23 -0.05 -0.23 -0.04 1.67 1.11 2ojmA2 ARG 7 HG3 -0.33 -0.03 -0.28 -0.04 1.67 0.99 2ojmA2 ARG 7 HD2 -0.57 0.07 -0.12 -0.04 3.22 2.56 2ojmA2 ARG 7 HD3 -0.42 -0.01 0.05 -0.04 3.22 2.80 2ojmA2 GLY 8 H -0.12 -0.03 -0.34 -0.55 8.43 7.40 2ojmA2 GLY 8 HA2 -0.15 0.05 0.52 -0.51 4.01 3.92 2ojmA2 GLY 8 HA3 -0.12 0.07 0.42 -0.51 4.01 3.87 2ojmA2 ILE 9 H -0.10 1.09 -0.02 -0.55 8.25 8.67 2ojmA2 ILE 9 HA -0.08 0.08 0.57 -0.75 4.18 4.00 2ojmA2 ILE 9 HB -0.22 0.03 0.03 -0.04 1.89 1.69 2ojmA2 ILE 9 HG12 -0.10 0.02 -0.04 -0.04 1.49 1.32 2ojmA2 ILE 9 HG13 -0.11 -0.05 -0.10 -0.04 1.21 0.92 2ojmA2 ILE 9 HG23 -0.15 -0.00 -0.09 -0.04 0.93 0.64 2ojmA2 ILE 9 HD13 -0.19 -0.01 -0.14 -0.04 0.88 0.49 2ojmA2 VAL 10 H -0.05 0.39 -0.15 -0.55 8.24 7.88 2ojmA2 VAL 10 HA -0.04 0.01 0.37 -0.75 4.13 3.72 2ojmA2 VAL 10 HB 0.10 0.11 0.33 -0.04 2.12 2.63 2ojmA2 VAL 10 HG13 0.07 -0.03 -0.05 -0.04 0.97 0.92 2ojmA2 VAL 10 HG23 0.06 -0.07 0.13 -0.04 0.95 1.03 2ojmA2 HIS 11 H 0.16 0.35 -0.48 -0.55 8.41 7.90 2ojmA2 HIS 11 HA -0.05 0.05 0.48 -0.75 4.63 4.35 2ojmA2 HIS 11 HB2 -0.06 0.22 0.18 -0.04 3.26 3.56 2ojmA2 HIS 11 HB3 -0.05 -0.03 0.01 -0.04 3.20 3.08 2ojmA2 HIS 11 HD2 -0.03 -0.05 0.01 -0.04 6.97 6.85 2ojmA2 HIS 11 HE1 -0.02 -0.01 -0.01 -0.04 7.75 7.67 2ojmA2 VAL 12 H 0.04 0.40 -0.09 -0.55 8.24 8.04 2ojmA2 VAL 12 HA -0.02 -0.00 0.38 -0.75 4.13 3.74 2ojmA2 VAL 12 HB -0.04 -0.04 0.07 -0.04 2.12 2.07 2ojmA2 VAL 12 HG13 -0.03 0.01 0.15 -0.04 0.97 1.06 2ojmA2 VAL 12 HG23 -0.05 -0.01 0.20 -0.04 0.95 1.06 2ojmA2 GLY 13 H -0.06 0.61 -0.43 -0.55 8.43 8.00 2ojmA2 GLY 13 HA2 -0.11 0.00 0.39 -0.51 4.01 3.78 2ojmA2 GLY 13 HA3 -0.15 0.06 0.27 -0.51 4.01 3.69 2ojmA2 LYS 14 H -0.12 0.44 -0.41 -0.55 8.42 7.77 2ojmA2 LYS 14 HA -0.25 -0.01 0.58 -0.75 4.32 3.88 2ojmA2 LYS 14 HB2 -0.16 0.08 0.20 -0.04 1.87 1.95 2ojmA2 LYS 14 HB3 -0.15 0.18 0.27 -0.04 1.79 2.05 2ojmA2 LYS 14 HG2 -0.06 -0.12 -0.02 -0.04 1.46 1.22 2ojmA2 LYS 14 HG3 -0.08 -0.01 0.05 -0.04 1.46 1.38 2ojmA2 LYS 14 HD2 -0.16 0.04 -0.03 -0.04 1.69 1.50 2ojmA2 LYS 14 HD3 -0.08 -0.03 -0.05 -0.04 1.68 1.47 2ojmA2 LYS 14 HE2 -0.26 0.04 0.01 -0.04 2.99 2.74 2ojmA2 LYS 14 HE3 -0.27 -0.02 -0.01 -0.04 2.99 2.66 2ojmA2 THR 15 H -0.07 0.57 -0.03 -0.55 8.28 8.20 2ojmA2 THR 15 HA -0.02 -0.02 0.34 -0.75 4.39 3.93 2ojmA2 THR 15 HB -0.03 0.28 0.16 -0.04 4.32 4.68 2ojmA2 THR 15 HG23 -0.01 -0.02 0.01 -0.04 1.22 1.16 2ojmA2 ILE 16 H -0.06 0.24 -0.97 -0.55 8.25 6.91 2ojmA2 ILE 16 HA 0.01 0.09 0.57 -0.75 4.18 4.09 2ojmA2 ILE 16 HB -0.05 0.26 0.17 -0.04 1.89 2.23 2ojmA2 ILE 16 HG12 -0.00 -0.03 -0.03 -0.04 1.49 1.39 2ojmA2 ILE 16 HG13 -0.02 -0.01 -0.11 -0.04 1.21 1.03 2ojmA2 ILE 16 HG23 0.07 -0.01 -0.13 -0.04 0.93 0.81 2ojmA2 ILE 16 HD13 -0.04 -0.01 0.00 -0.04 0.88 0.79 2ojmA2 HIS 17 H 0.00 0.37 0.13 -0.55 8.41 8.38 2ojmA2 HIS 17 HA -0.01 0.02 0.39 -0.75 4.63 4.27 2ojmA2 HIS 17 HB2 -0.02 0.09 0.28 -0.04 3.26 3.57 2ojmA2 HIS 17 HB3 -0.02 -0.01 0.05 -0.04 3.20 3.18 2ojmA2 HIS 17 HD2 -0.01 -0.05 0.02 -0.04 6.97 6.88 2ojmA2 HIS 17 HE1 -0.01 -0.02 0.01 -0.04 7.75 7.68 2ojmA2 ARG 18 H 0.07 0.55 -0.29 -0.55 8.46 8.24 2ojmA2 ARG 18 HA 0.03 0.06 0.49 -0.75 4.34 4.15 2ojmA2 ARG 18 HB2 0.01 0.02 0.04 -0.04 1.90 1.93 2ojmA2 ARG 18 HB3 0.01 0.06 0.02 -0.04 1.80 1.85 2ojmA2 ARG 18 HG2 0.00 0.02 -0.09 -0.04 1.67 1.56 2ojmA2 ARG 18 HG3 0.01 -0.01 0.01 -0.04 1.67 1.64 2ojmA2 ARG 18 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.13 2ojmA2 ARG 18 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.13 2ojmA2 LEU 19 H 0.02 0.33 -0.23 -0.55 8.37 7.95 2ojmA2 LEU 19 HA 0.01 -0.02 0.40 -0.75 4.35 3.98 2ojmA2 LEU 19 HB2 0.00 0.06 0.28 -0.04 1.64 1.94 2ojmA2 LEU 19 HB3 0.01 -0.04 0.34 -0.04 1.64 1.91 2ojmA2 LEU 19 HG 0.00 -0.03 0.18 -0.04 1.64 1.75 2ojmA2 LEU 19 HD13 -0.00 -0.02 0.03 -0.04 0.93 0.90 2ojmA2 LEU 19 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.71 2ojmA2 VAL 20 H 0.04 0.36 -0.79 -0.55 8.24 7.30 2ojmA2 VAL 20 HA 0.01 0.12 0.84 -0.75 4.13 4.34 2ojmA2 VAL 20 HB 0.05 0.12 -0.07 -0.04 2.12 2.18 2ojmA2 VAL 20 HG13 0.01 0.00 -0.07 -0.04 0.97 0.88 2ojmA2 VAL 20 HG23 0.01 -0.03 -0.00 -0.04 0.95 0.89 2ojmA2 THR 21 H 0.02 0.91 0.21 -0.55 8.28 8.86 2ojmA2 THR 21 HA -0.02 -0.02 0.43 -0.75 4.39 4.02 2ojmA2 THR 21 HB 0.00 0.01 0.19 -0.04 4.32 4.49 2ojmA2 THR 21 HG23 -0.01 -0.04 0.06 -0.04 1.22 1.18 2ojmA2 GLY 22 H 0.00 0.19 -0.96 -0.55 8.43 7.12 2ojmA2 GLY 22 HA2 -0.00 0.04 0.31 -0.51 4.01 3.85 2ojmA2 GLY 22 HA3 0.00 0.03 0.09 -0.51 4.01 3.62