============================================================================= 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 3.694 -8.898 17.808 -99.200 -91.000 HIS 5 0.900 -10.606 2.093 17.357 -99.200 -91.000 HIS 10 0.900 -1.058 9.334 19.086 -99.200 -91.000 TYR 16 0.840 11.181 5.991 12.216 -99.200 -91.000 PHE 24 1.000 6.354 5.533 7.235 -99.200 -91.000 PHE 25 1.000 1.575 2.950 0.592 -99.200 -91.000 TYR 26 0.840 -0.630 8.904 6.829 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1os4H1 PHE 1 HA -0.01 -0.05 0.14 -0.75 4.62 3.94 1os4H1 PHE 1 HB2 -0.02 0.05 0.08 -0.04 3.15 3.22 1os4H1 PHE 1 HB3 -0.02 -0.09 0.16 -0.04 3.06 3.07 1os4H1 PHE 1 HD2 -0.01 -0.00 0.02 -0.04 7.28 7.25 1os4H1 PHE 1 HE2 -0.01 0.00 0.01 -0.04 7.38 7.34 1os4H1 PHE 1 HZ -0.01 0.01 0.01 -0.04 7.32 7.28 1os4H1 VAL 2 H 0.19 0.18 0.14 -0.55 8.24 8.20 1os4H1 VAL 2 HA 0.05 0.20 0.77 -0.75 4.13 4.39 1os4H1 VAL 2 HB 0.02 -0.02 0.05 -0.04 2.12 2.13 1os4H1 VAL 2 HG13 0.04 0.00 -0.21 -0.04 0.97 0.76 1os4H1 VAL 2 HG23 0.03 -0.02 -0.14 -0.04 0.95 0.78 1os4H1 ASN 3 H 0.00 0.23 0.16 -0.55 8.53 8.37 1os4H1 ASN 3 HA -0.01 0.16 0.91 -0.75 4.76 5.06 1os4H1 ASN 3 HB2 -0.04 -0.02 0.07 -0.04 2.88 2.85 1os4H1 ASN 3 HB3 -0.04 0.03 0.03 -0.04 2.79 2.77 1os4H1 ASN 3 HD21 -0.00 0.05 -0.07 -0.04 7.03 6.96 1os4H1 ASN 3 HD22 -0.01 -0.02 0.00 -0.04 7.74 7.67 1os4H1 GLN 4 H -0.04 0.23 0.14 -0.55 8.47 8.25 1os4H1 GLN 4 HA -0.07 0.20 0.87 -0.75 4.36 4.61 1os4H1 GLN 4 HB2 -0.02 0.01 -0.16 -0.04 2.15 1.95 1os4H1 GLN 4 HB3 -0.01 -0.00 0.07 -0.04 2.02 2.04 1os4H1 GLN 4 HG2 -0.01 0.06 -0.20 -0.04 2.40 2.21 1os4H1 GLN 4 HG3 -0.02 -0.14 -0.63 -0.04 2.39 1.56 1os4H1 GLN 4 HE21 -0.03 0.01 -0.09 -0.04 6.97 6.83 1os4H1 GLN 4 HE22 -0.02 0.01 -0.20 -0.04 7.69 7.44 1os4H1 HIS 5 H 0.06 0.16 0.14 -0.55 8.41 8.22 1os4H1 HIS 5 HA -0.00 0.12 0.65 -0.75 4.63 4.64 1os4H1 HIS 5 HB2 -0.02 -0.01 0.17 -0.04 3.26 3.36 1os4H1 HIS 5 HB3 -0.01 -0.01 -0.03 -0.04 3.20 3.11 1os4H1 HIS 5 HD2 -0.01 0.00 0.02 -0.04 6.97 6.94 1os4H1 HIS 5 HE1 0.00 0.02 -0.02 -0.04 7.75 7.71 1os4H1 LEU 6 H 0.07 0.26 0.11 -0.55 8.37 8.25 1os4H1 LEU 6 HA 0.04 0.14 0.87 -0.75 4.35 4.64 1os4H1 LEU 6 HB2 0.02 0.04 0.11 -0.04 1.64 1.77 1os4H1 LEU 6 HB3 0.03 -0.07 -0.10 -0.04 1.64 1.46 1os4H1 LEU 6 HG -0.00 -0.01 -0.49 -0.04 1.64 1.09 1os4H1 LEU 6 HD13 -0.03 0.01 -0.04 -0.04 0.93 0.83 1os4H1 LEU 6 HD23 0.01 0.03 -0.12 -0.04 0.89 0.77 1os4H1 CYS 7 H 0.07 0.23 0.10 -0.55 8.50 8.35 1os4H1 CYS 7 HA 0.08 0.27 1.02 -0.75 4.58 5.19 1os4H1 CYS 7 HB2 0.06 0.00 -0.01 -0.04 2.97 2.98 1os4H1 CYS 7 HB3 0.06 0.00 0.08 -0.04 2.97 3.08 1os4H1 GLY 8 H 0.09 0.21 0.16 -0.55 8.43 8.34 1os4H1 GLY 8 HA2 0.05 0.13 0.35 -0.51 4.01 4.03 1os4H1 GLY 8 HA3 0.04 0.04 0.43 -0.51 4.01 4.02 1os4H1 SER 9 H -0.07 0.20 0.22 -0.55 8.46 8.26 1os4H1 SER 9 HA -0.15 0.08 0.40 -0.75 4.49 4.07 1os4H1 SER 9 HB2 -0.17 0.06 0.10 -0.04 3.95 3.90 1os4H1 SER 9 HB3 -0.12 0.02 0.15 -0.04 3.93 3.94 1os4H1 HIS 10 H -0.08 0.26 -0.21 -0.55 8.41 7.84 1os4H1 HIS 10 HA -0.04 0.09 0.46 -0.75 4.63 4.39 1os4H1 HIS 10 HB2 -0.01 0.17 0.15 -0.04 3.26 3.52 1os4H1 HIS 10 HB3 -0.02 0.01 0.03 -0.04 3.20 3.18 1os4H1 HIS 10 HD2 -0.01 0.04 0.07 -0.04 6.97 7.03 1os4H1 HIS 10 HE1 -0.01 0.03 -0.00 -0.04 7.75 7.72 1os4H1 LEU 11 H 0.02 0.29 -0.54 -0.55 8.37 7.60 1os4H1 LEU 11 HA -0.02 0.07 0.34 -0.75 4.35 3.99 1os4H1 LEU 11 HB2 0.04 0.06 -0.32 -0.04 1.64 1.37 1os4H1 LEU 11 HB3 -0.00 0.09 -0.09 -0.04 1.64 1.60 1os4H1 LEU 11 HG 0.04 -0.01 -0.23 -0.04 1.64 1.40 1os4H1 LEU 11 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 1os4H1 LEU 11 HD23 0.14 0.05 0.01 -0.04 0.89 1.04 1os4H1 VAL 12 H -0.18 0.30 -0.26 -0.55 8.24 7.56 1os4H1 VAL 12 HA -0.25 0.07 0.35 -0.75 4.13 3.54 1os4H1 VAL 12 HB -0.06 0.02 -0.02 -0.04 2.12 2.02 1os4H1 VAL 12 HG13 -0.58 0.01 -0.04 -0.04 0.97 0.32 1os4H1 VAL 12 HG23 -0.16 0.03 0.06 -0.04 0.95 0.84 1os4H1 GLU 13 H -0.09 0.33 -0.42 -0.55 8.60 7.87 1os4H1 GLU 13 HA -0.01 0.04 0.40 -0.75 4.29 3.96 1os4H1 GLU 13 HB2 -0.02 0.17 0.15 -0.04 2.09 2.34 1os4H1 GLU 13 HB3 -0.01 -0.03 -0.01 -0.04 1.99 1.90 1os4H1 GLU 13 HG2 -0.11 0.49 0.17 -0.04 2.34 2.84 1os4H1 GLU 13 HG3 -0.08 -0.07 0.01 -0.04 2.34 2.16 1os4H1 ALA 14 H -0.06 0.46 -0.12 -0.55 8.40 8.13 1os4H1 ALA 14 HA -0.07 0.04 0.48 -0.75 4.34 4.04 1os4H1 ALA 14 HB3 -0.07 0.03 0.09 -0.04 1.41 1.42 1os4H1 LEU 15 H -0.23 0.49 -0.26 -0.55 8.37 7.83 1os4H1 LEU 15 HA -0.33 0.01 0.38 -0.75 4.35 3.66 1os4H1 LEU 15 HB2 -0.68 0.08 0.14 -0.04 1.64 1.15 1os4H1 LEU 15 HB3 -1.51 -0.03 -0.08 -0.04 1.64 -0.01 1os4H1 LEU 15 HG -0.21 0.09 -0.01 -0.04 1.64 1.46 1os4H1 LEU 15 HD13 -0.07 -0.02 -0.10 -0.04 0.93 0.70 1os4H1 LEU 15 HD23 -0.24 -0.01 -0.00 -0.04 0.89 0.60 1os4H1 TYR 16 H -0.17 0.52 -0.19 -0.55 8.29 7.90 1os4H1 TYR 16 HA -0.02 0.03 0.37 -0.75 4.56 4.18 1os4H1 TYR 16 HB2 0.06 0.01 0.10 -0.04 3.06 3.19 1os4H1 TYR 16 HB3 -0.04 0.11 0.11 -0.04 2.98 3.12 1os4H1 TYR 16 HD2 0.15 0.02 -0.06 -0.04 7.15 7.22 1os4H1 TYR 16 HE2 0.04 0.00 -0.04 -0.04 6.85 6.81 1os4H1 LEU 17 H -0.06 0.39 -0.32 -0.55 8.37 7.83 1os4H1 LEU 17 HA -0.15 0.02 0.48 -0.75 4.35 3.95 1os4H1 LEU 17 HB2 -0.02 0.00 0.12 -0.04 1.64 1.69 1os4H1 LEU 17 HB3 -0.09 0.12 0.20 -0.04 1.64 1.82 1os4H1 LEU 17 HG -0.10 0.03 -0.21 -0.04 1.64 1.31 1os4H1 LEU 17 HD13 -0.05 -0.01 0.03 -0.04 0.93 0.85 1os4H1 LEU 17 HD23 -0.07 -0.02 -0.01 -0.04 0.89 0.74 1os4H1 VAL 18 H -0.15 0.50 -0.01 -0.55 8.24 8.03 1os4H1 VAL 18 HA -0.12 0.04 0.47 -0.75 4.13 3.77 1os4H1 VAL 18 HB -0.14 0.02 0.14 -0.04 2.12 2.09 1os4H1 VAL 18 HG13 -0.08 -0.01 -0.06 -0.04 0.97 0.78 1os4H1 VAL 18 HG23 -0.13 0.05 0.06 -0.04 0.95 0.88 1os4H1 CYS 19 H -0.16 0.50 -0.06 -0.55 8.50 8.23 1os4H1 CYS 19 HA -0.04 0.10 0.64 -0.75 4.58 4.53 1os4H1 CYS 19 HB2 0.08 0.03 -0.08 -0.04 2.97 2.96 1os4H1 CYS 19 HB3 0.08 0.10 -0.03 -0.04 2.97 3.08 1os4H1 GLY 20 H -0.22 0.35 -0.19 -0.55 8.43 7.81 1os4H1 GLY 20 HA2 -0.60 0.20 0.40 -0.51 4.01 3.51 1os4H1 GLY 20 HA3 -0.21 -0.05 0.35 -0.51 4.01 3.60 1os4H1 GLU 21 H -0.08 0.14 0.23 -0.55 8.60 8.34 1os4H1 GLU 21 HA 0.02 0.06 0.45 -0.75 4.29 4.06 1os4H1 GLU 21 HB2 0.01 0.00 0.09 -0.04 2.09 2.15 1os4H1 GLU 21 HB3 -0.00 -0.03 0.13 -0.04 1.99 2.05 1os4H1 GLU 21 HG2 -0.03 -0.02 0.14 -0.04 2.34 2.39 1os4H1 GLU 21 HG3 -0.01 0.07 0.01 -0.04 2.34 2.37 1os4H1 ARG 22 H 0.00 0.52 -0.17 -0.55 8.46 8.26 1os4H1 ARG 22 HA 0.03 -0.00 0.49 -0.75 4.34 4.10 1os4H1 ARG 22 HB2 0.04 0.17 0.11 -0.04 1.90 2.17 1os4H1 ARG 22 HB3 0.04 -0.06 0.08 -0.04 1.80 1.82 1os4H1 ARG 22 HG2 0.02 -0.07 0.06 -0.04 1.67 1.64 1os4H1 ARG 22 HG3 0.00 -0.10 0.06 -0.04 1.67 1.59 1os4H1 ARG 22 HD2 0.00 -0.08 0.05 -0.04 3.22 3.15 1os4H1 ARG 22 HD3 -0.01 0.21 0.13 -0.04 3.22 3.52 1os4H1 GLY 23 H 0.09 0.28 -0.49 -0.55 8.43 7.77 1os4H1 GLY 23 HA2 0.06 0.01 0.24 -0.51 4.01 3.81 1os4H1 GLY 23 HA3 0.03 0.09 0.50 -0.51 4.01 4.12 1os4H1 PHE 24 H -0.26 0.30 0.19 -0.55 8.34 8.02 1os4H1 PHE 24 HA 0.06 0.12 0.44 -0.75 4.62 4.48 1os4H1 PHE 24 HB2 -0.07 -0.02 0.05 -0.04 3.15 3.07 1os4H1 PHE 24 HB3 -0.01 0.17 -0.15 -0.04 3.06 3.03 1os4H1 PHE 24 HD2 0.03 0.05 -0.49 -0.04 7.28 6.83 1os4H1 PHE 24 HE2 0.13 -0.02 -0.13 -0.04 7.38 7.32 1os4H1 PHE 24 HZ 0.03 -0.01 -0.07 -0.04 7.32 7.23 1os4H1 PHE 25 H 0.07 0.24 0.15 -0.55 8.34 8.24 1os4H1 PHE 25 HA 0.04 0.17 0.92 -0.75 4.62 5.00 1os4H1 PHE 25 HB2 0.04 0.02 0.02 -0.04 3.15 3.19 1os4H1 PHE 25 HB3 0.05 0.03 -0.06 -0.04 3.06 3.04 1os4H1 PHE 25 HD2 0.05 -0.01 -0.19 -0.04 7.28 7.10 1os4H1 PHE 25 HE2 0.03 0.03 -0.01 -0.04 7.38 7.39 1os4H1 PHE 25 HZ 0.03 0.01 0.00 -0.04 7.32 7.32 1os4H1 TYR 26 H 0.31 0.23 0.07 -0.55 8.29 8.35 1os4H1 TYR 26 HA 0.07 0.18 0.90 -0.75 4.56 4.96 1os4H1 TYR 26 HB2 0.29 0.02 -0.09 -0.04 3.06 3.25 1os4H1 TYR 26 HB3 0.14 0.00 0.13 -0.04 2.98 3.21 1os4H1 TYR 26 HD2 0.06 0.04 -0.04 -0.04 7.15 7.16 1os4H1 TYR 26 HE2 0.03 -0.00 -0.08 -0.04 6.85 6.76 1os4H1 THR 27 H -0.07 0.26 -0.04 -0.55 8.28 7.89 1os4H1 THR 27 HA -0.17 0.22 0.94 -0.75 4.39 4.62 1os4H1 THR 27 HB 0.15 0.03 0.07 -0.04 4.32 4.53 1os4H1 THR 27 HG23 -0.01 -0.00 -0.04 -0.04 1.22 1.13 1os4H1 PRO 28 HA -0.11 0.15 0.40 -0.51 4.44 4.37 1os4H1 PRO 28 HB2 -0.06 0.04 0.08 -0.04 2.28 2.29 1os4H1 PRO 28 HB3 -0.06 0.03 0.06 -0.04 2.02 2.01 1os4H1 PRO 28 HG2 -0.12 0.03 0.01 -0.04 2.03 1.91 1os4H1 PRO 28 HG3 -0.45 0.01 -0.07 -0.04 2.03 1.48 1os4H1 PRO 28 HD2 -0.18 0.13 0.12 -0.04 3.68 3.72 1os4H1 PRO 28 HD3 -0.70 0.16 -0.14 -0.04 3.65 2.92