============================================================================= 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 -5.930 9.279 1.526 -99.200 -91.000 HIS 5 0.900 1.893 1.670 -1.192 -99.200 -91.000 HIS 10 0.900 10.889 4.452 4.493 -99.200 -91.000 TYR 16 0.840 13.701 -8.592 8.739 -99.200 -91.000 PHE 24 1.000 6.585 -7.762 10.450 -99.200 -91.000 PHE 25 1.000 -0.615 -12.641 11.742 -99.200 -91.000 TYR 26 0.840 1.560 -3.168 7.379 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1znjH1 PHE 1 HA 0.02 -0.04 0.22 -0.75 4.62 4.07 1znjH1 PHE 1 HB2 0.04 0.00 0.13 -0.04 3.15 3.28 1znjH1 PHE 1 HB3 0.03 -0.14 -0.02 -0.04 3.06 2.90 1znjH1 PHE 1 HD2 0.02 -0.01 0.04 -0.04 7.28 7.28 1znjH1 PHE 1 HE2 0.01 0.03 0.02 -0.04 7.38 7.40 1znjH1 PHE 1 HZ 0.01 0.03 0.01 -0.04 7.32 7.33 1znjH1 VAL 2 H 0.12 0.17 0.11 -0.55 8.24 8.09 1znjH1 VAL 2 HA 0.14 0.08 0.43 -0.75 4.13 4.02 1znjH1 VAL 2 HB 0.08 -0.01 0.16 -0.04 2.12 2.31 1znjH1 VAL 2 HG13 0.09 0.01 -0.03 -0.04 0.97 1.00 1znjH1 VAL 2 HG23 0.01 0.03 0.06 -0.04 0.95 1.01 1znjH1 ASN 3 H 0.13 0.12 -0.15 -0.55 8.53 8.09 1znjH1 ASN 3 HA 0.08 0.06 0.33 -0.75 4.76 4.47 1znjH1 ASN 3 HB2 0.03 0.04 0.03 -0.04 2.88 2.94 1znjH1 ASN 3 HB3 0.05 0.02 0.08 -0.04 2.79 2.89 1znjH1 ASN 3 HD21 -0.08 0.04 -0.01 -0.04 7.03 6.93 1znjH1 ASN 3 HD22 -0.02 0.02 -0.01 -0.04 7.74 7.69 1znjH1 GLN 4 H 0.14 0.20 -0.16 -0.55 8.47 8.10 1znjH1 GLN 4 HA 0.07 0.06 0.53 -0.75 4.36 4.27 1znjH1 GLN 4 HB2 0.19 0.13 0.11 -0.04 2.15 2.54 1znjH1 GLN 4 HB3 0.14 0.05 -0.08 -0.04 2.02 2.10 1znjH1 GLN 4 HG2 0.05 0.02 0.04 -0.04 2.40 2.47 1znjH1 GLN 4 HG3 0.00 -0.08 0.01 -0.04 2.39 2.28 1znjH1 GLN 4 HE21 -0.24 0.03 0.01 -0.04 6.97 6.72 1znjH1 GLN 4 HE22 -0.22 -0.05 0.00 -0.04 7.69 7.38 1znjH1 HIS 5 H 0.23 0.40 -0.16 -0.55 8.41 8.33 1znjH1 HIS 5 HA 0.08 0.06 0.44 -0.75 4.63 4.46 1znjH1 HIS 5 HB2 0.07 0.08 0.03 -0.04 3.26 3.41 1znjH1 HIS 5 HB3 0.06 0.12 0.14 -0.04 3.20 3.48 1znjH1 HIS 5 HD2 0.03 -0.01 -0.10 -0.04 6.97 6.83 1znjH1 HIS 5 HE1 0.03 0.01 -0.01 -0.04 7.75 7.74 1znjH1 LEU 6 H 0.12 0.50 -0.06 -0.55 8.37 8.38 1znjH1 LEU 6 HA -0.01 0.02 0.48 -0.75 4.35 4.09 1znjH1 LEU 6 HB2 0.09 0.08 0.17 -0.04 1.64 1.93 1znjH1 LEU 6 HB3 0.10 -0.03 0.05 -0.04 1.64 1.73 1znjH1 LEU 6 HG 0.12 0.30 0.06 -0.04 1.64 2.07 1znjH1 LEU 6 HD13 0.07 -0.02 -0.02 -0.04 0.93 0.92 1znjH1 LEU 6 HD23 0.10 -0.02 -0.03 -0.04 0.89 0.90 1znjH1 CYS 7 H 0.07 0.57 0.00 -0.55 8.50 8.60 1znjH1 CYS 7 HA 0.11 0.00 0.48 -0.75 4.58 4.42 1znjH1 CYS 7 HB2 0.04 0.03 0.16 -0.04 2.97 3.16 1znjH1 CYS 7 HB3 0.06 0.15 0.17 -0.04 2.97 3.31 1znjH1 GLY 8 H 0.03 0.59 -0.15 -0.55 8.43 8.36 1znjH1 GLY 8 HA2 0.01 0.00 0.60 -0.51 4.01 4.11 1znjH1 GLY 8 HA3 0.04 0.12 0.28 -0.51 4.01 3.94 1znjH1 SER 9 H -0.14 0.39 -0.27 -0.55 8.46 7.89 1znjH1 SER 9 HA -0.22 0.03 0.54 -0.75 4.49 4.09 1znjH1 SER 9 HB2 -0.25 0.01 0.14 -0.04 3.95 3.81 1znjH1 SER 9 HB3 -0.22 0.18 0.24 -0.04 3.93 4.09 1znjH1 HIS 10 H -0.05 0.37 -0.19 -0.55 8.41 8.00 1znjH1 HIS 10 HA -0.06 0.03 0.40 -0.75 4.63 4.25 1znjH1 HIS 10 HB2 -0.04 0.12 0.15 -0.04 3.26 3.46 1znjH1 HIS 10 HB3 -0.03 -0.05 0.02 -0.04 3.20 3.10 1znjH1 HIS 10 HD2 -0.03 0.23 -0.01 -0.04 6.97 7.12 1znjH1 HIS 10 HE1 -0.02 -0.01 -0.01 -0.04 7.75 7.66 1znjH1 LEU 11 H -0.01 0.51 -0.03 -0.55 8.37 8.29 1znjH1 LEU 11 HA -0.03 0.02 0.54 -0.75 4.35 4.12 1znjH1 LEU 11 HB2 -0.04 0.04 0.26 -0.04 1.64 1.86 1znjH1 LEU 11 HB3 -0.02 -0.01 -0.03 -0.04 1.64 1.54 1znjH1 LEU 11 HG 0.03 0.06 0.02 -0.04 1.64 1.71 1znjH1 LEU 11 HD13 0.09 -0.01 -0.04 -0.04 0.93 0.94 1znjH1 LEU 11 HD23 0.01 -0.01 0.02 -0.04 0.89 0.86 1znjH1 VAL 12 H -0.23 0.56 -0.18 -0.55 8.24 7.85 1znjH1 VAL 12 HA -0.34 0.02 0.43 -0.75 4.13 3.49 1znjH1 VAL 12 HB -0.04 -0.04 0.05 -0.04 2.12 2.04 1znjH1 VAL 12 HG13 -0.66 0.03 0.02 -0.04 0.97 0.32 1znjH1 VAL 12 HG23 -0.17 0.03 0.07 -0.04 0.95 0.84 1znjH1 GLU 13 H -0.11 0.44 -0.20 -0.55 8.60 8.19 1znjH1 GLU 13 HA -0.00 0.04 0.45 -0.75 4.29 4.02 1znjH1 GLU 13 HB2 -0.03 0.11 0.13 -0.04 2.09 2.27 1znjH1 GLU 13 HB3 -0.00 -0.05 0.05 -0.04 1.99 1.95 1znjH1 GLU 13 HG2 -0.10 -0.06 0.04 -0.04 2.34 2.19 1znjH1 GLU 13 HG3 -0.13 0.33 0.13 -0.04 2.34 2.63 1znjH1 ALA 14 H -0.05 0.47 -0.23 -0.55 8.40 8.04 1znjH1 ALA 14 HA -0.01 0.01 0.47 -0.75 4.34 4.05 1znjH1 ALA 14 HB3 -0.03 0.03 0.08 -0.04 1.41 1.44 1znjH1 LEU 15 H -0.21 0.54 -0.08 -0.55 8.37 8.07 1znjH1 LEU 15 HA -0.23 0.02 0.47 -0.75 4.35 3.85 1znjH1 LEU 15 HB2 -0.90 0.08 0.15 -0.04 1.64 0.93 1znjH1 LEU 15 HB3 -1.32 -0.03 -0.06 -0.04 1.64 0.18 1znjH1 LEU 15 HG -0.21 0.14 0.01 -0.04 1.64 1.53 1znjH1 LEU 15 HD13 -0.21 -0.02 -0.10 -0.04 0.93 0.55 1znjH1 LEU 15 HD23 -0.14 -0.01 -0.01 -0.04 0.89 0.69 1znjH1 TYR 16 H -0.07 0.55 -0.27 -0.55 8.29 7.94 1znjH1 TYR 16 HA 0.21 0.00 0.41 -0.75 4.56 4.43 1znjH1 TYR 16 HB2 0.15 0.02 0.11 -0.04 3.06 3.31 1znjH1 TYR 16 HB3 0.00 0.13 0.19 -0.04 2.98 3.27 1znjH1 TYR 16 HD2 0.09 0.02 -0.03 -0.04 7.15 7.19 1znjH1 TYR 16 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.78 1znjH1 LEU 17 H 0.06 0.40 -0.16 -0.55 8.37 8.13 1znjH1 LEU 17 HA -0.14 0.02 0.50 -0.75 4.35 3.97 1znjH1 LEU 17 HB2 0.02 0.11 0.21 -0.04 1.64 1.94 1znjH1 LEU 17 HB3 -0.01 -0.02 0.04 -0.04 1.64 1.60 1znjH1 LEU 17 HG 0.02 -0.03 0.04 -0.04 1.64 1.63 1znjH1 LEU 17 HD13 0.15 -0.01 -0.02 -0.04 0.93 1.01 1znjH1 LEU 17 HD23 0.07 0.02 0.02 -0.04 0.89 0.96 1znjH1 VAL 18 H -0.06 0.53 -0.09 -0.55 8.24 8.07 1znjH1 VAL 18 HA -0.04 0.02 0.47 -0.75 4.13 3.82 1znjH1 VAL 18 HB -0.06 0.05 0.16 -0.04 2.12 2.23 1znjH1 VAL 18 HG13 -0.02 -0.02 -0.06 -0.04 0.97 0.82 1znjH1 VAL 18 HG23 -0.03 -0.01 0.02 -0.04 0.95 0.89 1znjH1 CYS 19 H -0.05 0.63 -0.04 -0.55 8.50 8.49 1znjH1 CYS 19 HA 0.01 0.03 0.53 -0.75 4.58 4.39 1znjH1 CYS 19 HB2 0.16 0.07 -0.01 -0.04 2.97 3.16 1znjH1 CYS 19 HB3 0.12 0.04 -0.06 -0.04 2.97 3.02 1znjH1 GLY 20 H -0.13 0.42 -0.06 -0.55 8.43 8.11 1znjH1 GLY 20 HA2 -0.21 0.10 0.32 -0.51 4.01 3.72 1znjH1 GLY 20 HA3 -0.09 -0.00 0.42 -0.51 4.01 3.83 1znjH1 GLU 21 H -0.04 0.15 0.24 -0.55 8.60 8.41 1znjH1 GLU 21 HA -0.03 0.07 0.43 -0.75 4.29 4.01 1znjH1 GLU 21 HB2 -0.02 0.04 0.02 -0.04 2.09 2.09 1znjH1 GLU 21 HB3 -0.02 -0.00 0.10 -0.04 1.99 2.04 1znjH1 GLU 21 HG2 -0.03 -0.02 0.08 -0.04 2.34 2.33 1znjH1 GLU 21 HG3 -0.02 0.02 0.10 -0.04 2.34 2.40 1znjH1 ARG 22 H -0.01 0.43 -0.19 -0.55 8.46 8.14 1znjH1 ARG 22 HA -0.00 0.00 0.48 -0.75 4.34 4.06 1znjH1 ARG 22 HB2 0.03 0.09 0.06 -0.04 1.90 2.04 1znjH1 ARG 22 HB3 0.03 -0.03 0.02 -0.04 1.80 1.78 1znjH1 ARG 22 HG2 0.01 -0.08 0.05 -0.04 1.67 1.61 1znjH1 ARG 22 HG3 0.00 -0.06 0.12 -0.04 1.67 1.69 1znjH1 ARG 22 HD2 0.01 -0.08 0.06 -0.04 3.22 3.17 1znjH1 ARG 22 HD3 0.01 0.15 0.14 -0.04 3.22 3.48 1znjH1 GLY 23 H 0.02 0.14 -0.48 -0.55 8.43 7.57 1znjH1 GLY 23 HA2 -0.02 0.04 0.21 -0.51 4.01 3.73 1znjH1 GLY 23 HA3 -0.13 0.07 0.35 -0.51 4.01 3.79 1znjH1 PHE 24 H -0.55 0.30 0.18 -0.55 8.34 7.72 1znjH1 PHE 24 HA -0.01 0.10 0.55 -0.75 4.62 4.51 1znjH1 PHE 24 HB2 0.07 0.04 -0.04 -0.04 3.15 3.18 1znjH1 PHE 24 HB3 0.02 0.12 -0.22 -0.04 3.06 2.95 1znjH1 PHE 24 HD2 0.06 0.02 -0.49 -0.04 7.28 6.83 1znjH1 PHE 24 HE2 0.09 -0.01 -0.12 -0.04 7.38 7.30 1znjH1 PHE 24 HZ 0.04 0.01 -0.04 -0.04 7.32 7.30 1znjH1 PHE 25 H 0.29 0.24 0.15 -0.55 8.34 8.46 1znjH1 PHE 25 HA 0.03 0.17 0.80 -0.75 4.62 4.86 1znjH1 PHE 25 HB2 0.07 -0.01 0.08 -0.04 3.15 3.25 1znjH1 PHE 25 HB3 0.05 0.03 -0.21 -0.04 3.06 2.89 1znjH1 PHE 25 HD2 0.02 0.00 -0.01 -0.04 7.28 7.26 1znjH1 PHE 25 HE2 0.00 -0.00 -0.02 -0.04 7.38 7.32 1znjH1 PHE 25 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.24 1znjH1 TYR 26 H 0.30 0.20 0.06 -0.55 8.29 8.31 1znjH1 TYR 26 HA 0.24 0.20 0.93 -0.75 4.56 5.17 1znjH1 TYR 26 HB2 0.40 -0.00 -0.07 -0.04 3.06 3.34 1znjH1 TYR 26 HB3 0.20 -0.01 0.10 -0.04 2.98 3.23 1znjH1 TYR 26 HD2 0.09 -0.00 -0.07 -0.04 7.15 7.13 1znjH1 TYR 26 HE2 0.05 -0.01 -0.08 -0.04 6.85 6.76 1znjH1 THR 27 H -0.15 0.25 0.00 -0.55 8.28 7.84 1znjH1 THR 27 HA -0.17 0.22 0.93 -0.75 4.39 4.61 1znjH1 THR 27 HB -0.07 0.09 -0.00 -0.04 4.32 4.30 1znjH1 THR 27 HG23 0.02 -0.03 -0.19 -0.04 1.22 0.98 1znjH1 PRO 28 HA -0.22 -0.03 0.32 -0.51 4.44 4.00 1znjH1 PRO 28 HB2 -0.00 0.00 0.04 -0.04 2.28 2.29 1znjH1 PRO 28 HB3 -0.01 -0.07 0.02 -0.04 2.02 1.92 1znjH1 PRO 28 HG2 0.00 0.01 0.04 -0.04 2.03 2.04 1znjH1 PRO 28 HG3 0.06 -0.04 -0.00 -0.04 2.03 2.01 1znjH1 PRO 28 HD2 -0.10 0.10 0.15 -0.04 3.68 3.80 1znjH1 PRO 28 HD3 -0.30 0.16 -0.03 -0.04 3.65 3.43