============================================================================= 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 1.421 14.643 -4.936 -99.200 -91.000 PHE 2 1.000 3.574 14.901 3.167 -99.200 -91.000 HIS 3 0.900 -6.284 11.297 2.160 -99.200 -91.000 HIS 4 0.900 -4.459 9.483 -3.152 -99.200 -91.000 PHE 6 1.000 0.260 8.436 7.541 -99.200 -91.000 HIS 11 0.900 -4.406 -0.544 1.400 -99.200 -91.000 HIS 17 0.900 5.009 -6.245 7.441 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojoA2 PHE 1 HA -0.04 0.01 0.26 -0.75 4.62 4.09 2ojoA2 PHE 1 HB2 0.05 0.02 0.10 -0.04 3.15 3.28 2ojoA2 PHE 1 HB3 -0.12 0.03 -0.05 -0.04 3.06 2.88 2ojoA2 PHE 1 HD2 -0.06 -0.01 0.04 -0.04 7.28 7.21 2ojoA2 PHE 1 HE2 -0.03 0.03 0.02 -0.04 7.38 7.36 2ojoA2 PHE 1 HZ -0.02 0.03 0.02 -0.04 7.32 7.31 2ojoA2 PHE 2 H 0.46 0.28 0.12 -0.55 8.34 8.65 2ojoA2 PHE 2 HA 0.16 0.04 0.40 -0.75 4.62 4.47 2ojoA2 PHE 2 HB2 0.13 0.03 0.14 -0.04 3.15 3.41 2ojoA2 PHE 2 HB3 0.15 0.04 0.02 -0.04 3.06 3.23 2ojoA2 PHE 2 HD2 0.15 0.00 0.06 -0.04 7.28 7.45 2ojoA2 PHE 2 HE2 0.09 0.02 0.01 -0.04 7.38 7.45 2ojoA2 PHE 2 HZ 0.07 0.02 -0.00 -0.04 7.32 7.37 2ojoA2 HIS 3 H 0.33 0.16 -0.44 -0.55 8.41 7.92 2ojoA2 HIS 3 HA 0.15 0.11 0.44 -0.75 4.63 4.58 2ojoA2 HIS 3 HB2 0.10 0.03 0.06 -0.04 3.26 3.41 2ojoA2 HIS 3 HB3 0.09 -0.01 0.06 -0.04 3.20 3.30 2ojoA2 HIS 3 HD2 0.15 0.01 -0.06 -0.04 6.97 7.01 2ojoA2 HIS 3 HE1 0.05 0.02 -0.00 -0.04 7.75 7.77 2ojoA2 HIS 4 H 0.19 0.18 -0.14 -0.55 8.41 8.09 2ojoA2 HIS 4 HA -0.20 0.10 0.50 -0.75 4.63 4.28 2ojoA2 HIS 4 HB2 -0.09 0.08 0.20 -0.04 3.26 3.42 2ojoA2 HIS 4 HB3 -0.13 0.02 0.02 -0.04 3.20 3.06 2ojoA2 HIS 4 HD2 -0.20 -0.04 -0.19 -0.04 6.97 6.51 2ojoA2 HIS 4 HE1 -0.00 0.02 0.00 -0.04 7.75 7.73 2ojoA2 ILE 5 H 0.02 0.48 0.06 -0.55 8.25 8.26 2ojoA2 ILE 5 HA -0.08 0.01 0.34 -0.75 4.18 3.70 2ojoA2 ILE 5 HB -0.17 0.09 0.12 -0.04 1.89 1.89 2ojoA2 ILE 5 HG12 -0.13 -0.02 0.05 -0.04 1.49 1.35 2ojoA2 ILE 5 HG13 -0.19 0.02 -0.02 -0.04 1.21 0.98 2ojoA2 ILE 5 HG23 0.02 0.01 -0.04 -0.04 0.93 0.88 2ojoA2 ILE 5 HD13 -0.11 0.00 -0.22 -0.04 0.88 0.51 2ojoA2 PHE 6 H 0.22 0.29 -0.60 -0.55 8.34 7.70 2ojoA2 PHE 6 HA 0.03 0.01 0.43 -0.75 4.62 4.34 2ojoA2 PHE 6 HB2 0.11 0.32 0.17 -0.04 3.15 3.70 2ojoA2 PHE 6 HB3 0.05 0.06 0.03 -0.04 3.06 3.15 2ojoA2 PHE 6 HD2 0.11 0.01 0.00 -0.04 7.28 7.36 2ojoA2 PHE 6 HE2 0.07 -0.01 0.01 -0.04 7.38 7.41 2ojoA2 PHE 6 HZ 0.05 -0.00 0.01 -0.04 7.32 7.34 2ojoA2 ARG 7 H 0.08 0.37 -0.09 -0.55 8.46 8.26 2ojoA2 ARG 7 HA 0.11 0.08 0.63 -0.75 4.34 4.40 2ojoA2 ARG 7 HB2 -0.07 -0.04 0.11 -0.04 1.90 1.86 2ojoA2 ARG 7 HB3 -0.10 0.12 0.19 -0.04 1.80 1.97 2ojoA2 ARG 7 HG2 -0.20 0.07 0.32 -0.04 1.67 1.82 2ojoA2 ARG 7 HG3 -0.25 -0.02 -0.31 -0.04 1.67 1.05 2ojoA2 ARG 7 HD2 -0.39 0.01 -0.02 -0.04 3.22 2.78 2ojoA2 ARG 7 HD3 -0.51 -0.04 -0.02 -0.04 3.22 2.61 2ojoA2 ALA 8 H -0.07 1.01 0.06 -0.55 8.40 8.86 2ojoA2 ALA 8 HA -0.15 0.07 0.53 -0.75 4.34 4.03 2ojoA2 ALA 8 HB3 -0.12 0.02 -0.06 -0.04 1.41 1.21 2ojoA2 ILE 9 H -0.05 0.57 -0.14 -0.55 8.25 8.09 2ojoA2 ILE 9 HA -0.07 0.03 0.54 -0.75 4.18 3.93 2ojoA2 ILE 9 HB -0.11 0.08 0.20 -0.04 1.89 2.02 2ojoA2 ILE 9 HG12 -0.09 -0.04 0.06 -0.04 1.49 1.38 2ojoA2 ILE 9 HG13 -0.13 -0.01 -0.01 -0.04 1.21 1.03 2ojoA2 ILE 9 HG23 -0.20 -0.03 0.06 -0.04 0.93 0.72 2ojoA2 ILE 9 HD13 -0.11 -0.01 -0.21 -0.04 0.88 0.51 2ojoA2 VAL 10 H -0.02 0.39 -0.18 -0.55 8.24 7.87 2ojoA2 VAL 10 HA -0.06 0.01 0.41 -0.75 4.13 3.74 2ojoA2 VAL 10 HB 0.01 0.12 0.21 -0.04 2.12 2.41 2ojoA2 VAL 10 HG13 0.14 -0.03 -0.01 -0.04 0.97 1.03 2ojoA2 VAL 10 HG23 0.02 -0.02 0.08 -0.04 0.95 0.98 2ojoA2 HIS 11 H 0.12 0.17 -0.80 -0.55 8.41 7.35 2ojoA2 HIS 11 HA -0.04 0.06 0.51 -0.75 4.63 4.41 2ojoA2 HIS 11 HB2 -0.06 0.16 0.18 -0.04 3.26 3.50 2ojoA2 HIS 11 HB3 -0.05 -0.02 0.04 -0.04 3.20 3.12 2ojoA2 HIS 11 HD2 -0.03 0.09 0.03 -0.04 6.97 7.02 2ojoA2 HIS 11 HE1 -0.03 -0.01 -0.01 -0.04 7.75 7.66 2ojoA2 VAL 12 H 0.04 0.40 0.03 -0.55 8.24 8.17 2ojoA2 VAL 12 HA -0.02 -0.00 0.36 -0.75 4.13 3.71 2ojoA2 VAL 12 HB -0.03 0.03 0.18 -0.04 2.12 2.26 2ojoA2 VAL 12 HG13 -0.05 0.00 0.13 -0.04 0.97 1.01 2ojoA2 VAL 12 HG23 -0.05 -0.00 -0.07 -0.04 0.95 0.78 2ojoA2 ALA 13 H -0.09 0.34 -0.41 -0.55 8.40 7.69 2ojoA2 ALA 13 HA -0.27 0.03 0.43 -0.75 4.34 3.79 2ojoA2 ALA 13 HB3 -0.20 0.03 0.08 -0.04 1.41 1.27 2ojoA2 LYS 14 H -0.14 0.36 -0.06 -0.55 8.42 8.03 2ojoA2 LYS 14 HA -0.07 -0.02 0.35 -0.75 4.32 3.83 2ojoA2 LYS 14 HB2 -0.09 0.03 0.25 -0.04 1.87 2.02 2ojoA2 LYS 14 HB3 -0.16 0.05 0.33 -0.04 1.79 1.97 2ojoA2 LYS 14 HG2 -0.13 -0.02 0.01 -0.04 1.46 1.27 2ojoA2 LYS 14 HG3 -0.09 -0.03 -0.26 -0.04 1.46 1.05 2ojoA2 LYS 14 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 2ojoA2 LYS 14 HD3 -0.00 -0.02 0.07 -0.04 1.68 1.69 2ojoA2 LYS 14 HE2 -0.03 0.03 0.07 -0.04 2.99 3.02 2ojoA2 LYS 14 HE3 -0.03 -0.02 0.02 -0.04 2.99 2.92 2ojoA2 THR 15 H -0.10 0.74 -0.15 -0.55 8.28 8.22 2ojoA2 THR 15 HA -0.04 -0.01 0.39 -0.75 4.39 3.97 2ojoA2 THR 15 HB -0.03 0.03 0.12 -0.04 4.32 4.39 2ojoA2 THR 15 HG23 -0.01 -0.03 -0.02 -0.04 1.22 1.12 2ojoA2 ILE 16 H -0.06 0.55 -0.02 -0.55 8.25 8.18 2ojoA2 ILE 16 HA 0.01 -0.05 0.41 -0.75 4.18 3.80 2ojoA2 ILE 16 HB -0.10 0.15 0.28 -0.04 1.89 2.17 2ojoA2 ILE 16 HG12 -0.01 -0.09 0.10 -0.04 1.49 1.45 2ojoA2 ILE 16 HG13 -0.03 0.00 0.24 -0.04 1.21 1.38 2ojoA2 ILE 16 HG23 0.08 -0.03 -0.02 -0.04 0.93 0.92 2ojoA2 ILE 16 HD13 -0.06 -0.08 -0.02 -0.04 0.88 0.68 2ojoA2 HIS 17 H -0.00 0.72 -0.30 -0.55 8.41 8.28 2ojoA2 HIS 17 HA -0.02 -0.01 0.44 -0.75 4.63 4.29 2ojoA2 HIS 17 HB2 -0.03 0.17 0.14 -0.04 3.26 3.51 2ojoA2 HIS 17 HB3 -0.02 -0.07 0.04 -0.04 3.20 3.11 2ojoA2 HIS 17 HD2 -0.02 -0.04 -0.19 -0.04 6.97 6.68 2ojoA2 HIS 17 HE1 -0.02 -0.04 -0.04 -0.04 7.75 7.62 2ojoA2 ARG 18 H 0.05 0.45 -0.15 -0.55 8.46 8.25 2ojoA2 ARG 18 HA 0.02 0.01 0.59 -0.75 4.34 4.21 2ojoA2 ARG 18 HB2 -0.01 0.05 0.07 -0.04 1.90 1.98 2ojoA2 ARG 18 HB3 -0.01 -0.02 0.28 -0.04 1.80 2.01 2ojoA2 ARG 18 HG2 -0.00 -0.02 0.06 -0.04 1.67 1.67 2ojoA2 ARG 18 HG3 -0.02 -0.05 -0.00 -0.04 1.67 1.56 2ojoA2 ARG 18 HD2 -0.01 -0.05 -0.04 -0.04 3.22 3.07 2ojoA2 ARG 18 HD3 -0.01 0.01 -0.08 -0.04 3.22 3.10 2ojoA2 LEU 19 H 0.02 1.02 0.19 -0.55 8.37 9.05 2ojoA2 LEU 19 HA 0.01 -0.01 0.47 -0.75 4.35 4.06 2ojoA2 LEU 19 HB2 0.01 0.05 0.06 -0.04 1.64 1.71 2ojoA2 LEU 19 HB3 0.01 0.03 -0.03 -0.04 1.64 1.61 2ojoA2 LEU 19 HG 0.00 -0.04 0.01 -0.04 1.64 1.56 2ojoA2 LEU 19 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 2ojoA2 LEU 19 HD23 0.00 0.01 0.06 -0.04 0.89 0.93 2ojoA2 VAL 20 H 0.04 0.62 -0.13 -0.55 8.24 8.22 2ojoA2 VAL 20 HA 0.01 -0.01 0.39 -0.75 4.13 3.76 2ojoA2 VAL 20 HB 0.05 0.07 0.23 -0.04 2.12 2.43 2ojoA2 VAL 20 HG13 -0.01 -0.04 -0.10 -0.04 0.97 0.78 2ojoA2 VAL 20 HG23 0.05 -0.11 0.03 -0.04 0.95 0.88 2ojoA2 THR 21 H 0.01 0.18 -0.65 -0.55 8.28 7.28 2ojoA2 THR 21 HA -0.01 -0.01 0.52 -0.75 4.39 4.13 2ojoA2 THR 21 HB 0.00 0.15 0.21 -0.04 4.32 4.64 2ojoA2 THR 21 HG23 -0.01 -0.05 -0.05 -0.04 1.22 1.06 2ojoA2 GLY 22 H 0.00 0.27 -0.28 -0.55 8.43 7.88 2ojoA2 GLY 22 HA2 -0.00 0.11 0.52 -0.51 4.01 4.12 2ojoA2 GLY 22 HA3 -0.00 -0.02 0.19 -0.51 4.01 3.67