============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 1 0.900 40.029 26.075 252.063 -99.200 -91.000 TYR 4 0.840 43.150 21.134 248.185 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z8yN1 HIS 1 HA 0.21 -0.04 0.27 -0.75 4.63 4.31 1z8yN1 HIS 1 HB2 0.05 0.05 0.06 -0.04 3.26 3.39 1z8yN1 HIS 1 HB3 0.05 -0.02 -0.02 -0.04 3.20 3.17 1z8yN1 HIS 1 HD2 0.02 0.01 0.05 -0.04 6.97 7.01 1z8yN1 HIS 1 HE1 -0.05 0.03 0.01 -0.04 7.75 7.70 1z8yN1 PRO 2 HA 0.08 0.05 0.49 -0.51 4.44 4.55 1z8yN1 PRO 2 HB2 0.03 0.04 0.05 -0.04 2.28 2.36 1z8yN1 PRO 2 HB3 0.05 0.05 0.12 -0.04 2.02 2.20 1z8yN1 PRO 2 HG2 0.05 0.01 0.00 -0.04 2.03 2.06 1z8yN1 PRO 2 HG3 0.06 0.07 0.06 -0.04 2.03 2.17 1z8yN1 PRO 2 HD2 0.15 0.34 0.21 -0.04 3.68 4.34 1z8yN1 PRO 2 HD3 0.13 0.10 0.16 -0.04 3.65 4.00 1z8yN1 VAL 3 H 0.06 0.19 -0.48 -0.55 8.24 7.47 1z8yN1 VAL 3 HA -0.06 0.17 0.76 -0.75 4.13 4.25 1z8yN1 VAL 3 HB -0.30 0.04 -0.00 -0.04 2.12 1.81 1z8yN1 VAL 3 HG13 -0.23 0.01 -0.01 -0.04 0.97 0.70 1z8yN1 VAL 3 HG23 -0.05 0.02 -0.03 -0.04 0.95 0.85 1z8yN1 TYR 4 H 0.17 0.20 -0.08 -0.55 8.29 8.03 1z8yN1 TYR 4 HA -0.01 0.13 0.70 -0.75 4.56 4.62 1z8yN1 TYR 4 HB2 -0.02 0.10 0.13 -0.04 3.06 3.23 1z8yN1 TYR 4 HB3 -0.01 0.01 0.06 -0.04 2.98 3.00 1z8yN1 TYR 4 HD2 -0.06 0.01 0.04 -0.04 7.15 7.10 1z8yN1 TYR 4 HE2 -0.07 0.03 -0.00 -0.04 6.85 6.77 1z8yN1 THR 5 H 0.13 0.55 0.05 -0.55 8.28 8.47 1z8yN1 THR 5 HA 0.08 0.11 0.60 -0.75 4.39 4.43 1z8yN1 THR 5 HB 0.07 0.00 0.04 -0.04 4.32 4.39 1z8yN1 THR 5 HG23 0.04 0.00 -0.04 -0.04 1.22 1.18 1z8yN1 ILE 6 H 0.03 0.18 -0.36 -0.55 8.25 7.55 1z8yN1 ILE 6 HA 0.02 0.13 0.63 -0.75 4.18 4.20 1z8yN1 ILE 6 HB -0.01 0.10 0.12 -0.04 1.89 2.06 1z8yN1 ILE 6 HG12 0.01 -0.04 0.01 -0.04 1.49 1.43 1z8yN1 ILE 6 HG13 0.02 -0.02 0.06 -0.04 1.21 1.24 1z8yN1 ILE 6 HG23 -0.00 -0.01 -0.09 -0.04 0.93 0.79 1z8yN1 ILE 6 HD13 0.01 0.01 0.06 -0.04 0.88 0.91 1z8yN1 LEU 7 H -0.01 0.29 -0.26 -0.55 8.37 7.84 1z8yN1 LEU 7 HA -0.01 0.09 0.53 -0.75 4.35 4.20 1z8yN1 LEU 7 HB2 -0.05 0.11 0.18 -0.04 1.64 1.84 1z8yN1 LEU 7 HB3 -0.03 -0.02 -0.01 -0.04 1.64 1.54 1z8yN1 LEU 7 HG -0.07 0.04 0.10 -0.04 1.64 1.67 1z8yN1 LEU 7 HD13 -0.13 -0.00 0.02 -0.04 0.93 0.78 1z8yN1 LEU 7 HD23 -0.03 -0.01 0.03 -0.04 0.89 0.83 1z8yN1 ALA 8 H 0.03 0.31 -0.33 -0.55 8.40 7.86 1z8yN1 ALA 8 HA 0.02 0.09 0.49 -0.75 4.34 4.19 1z8yN1 ALA 8 HB3 0.05 0.04 0.09 -0.04 1.41 1.54 1z8yN1 VAL 9 H 0.02 0.36 -0.24 -0.55 8.24 7.84 1z8yN1 VAL 9 HA 0.01 0.03 0.48 -0.75 4.13 3.90 1z8yN1 VAL 9 HB 0.01 0.12 0.09 -0.04 2.12 2.31 1z8yN1 VAL 9 HG13 0.01 -0.02 0.07 -0.04 0.97 0.99 1z8yN1 VAL 9 HG23 0.02 0.02 0.07 -0.04 0.95 1.03 1z8yN1 ALA 10 H 0.01 0.19 -0.78 -0.55 8.40 7.27 1z8yN1 ALA 10 HA 0.00 0.06 0.56 -0.75 4.34 4.20 1z8yN1 ALA 10 HB3 -0.00 0.11 0.13 -0.04 1.41 1.61 1z8yN1 SER 11 H 0.01 0.43 -0.19 -0.55 8.46 8.16 1z8yN1 SER 11 HA 0.00 0.09 0.69 -0.75 4.49 4.52 1z8yN1 SER 11 HB2 0.01 0.08 0.06 -0.04 3.95 4.06 1z8yN1 SER 11 HB3 0.00 -0.02 0.14 -0.04 3.93 4.01 1z8yN1 ALA 12 H 0.01 0.13 -0.64 -0.55 8.40 7.35 1z8yN1 ALA 12 HA 0.01 0.18 0.85 -0.75 4.34 4.63 1z8yN1 ALA 12 HB3 0.01 0.06 0.08 -0.04 1.41 1.52 1z8yN1 THR 13 H 0.01 0.44 0.05 -0.55 8.28 8.23 1z8yN1 THR 13 HA 0.00 0.11 0.56 -0.75 4.39 4.31 1z8yN1 THR 13 HB 0.00 0.11 0.18 -0.04 4.32 4.57 1z8yN1 THR 13 HG23 0.00 -0.00 -0.07 -0.04 1.22 1.11 1z8yN1 VAL 14 H 0.00 0.25 -0.19 -0.55 8.24 7.75 1z8yN1 VAL 14 HA 0.00 0.07 0.52 -0.75 4.13 3.96 1z8yN1 VAL 14 HB 0.00 0.05 0.13 -0.04 2.12 2.26 1z8yN1 VAL 14 HG13 0.00 -0.00 0.04 -0.04 0.97 0.96 1z8yN1 VAL 14 HG23 0.00 0.02 0.10 -0.04 0.95 1.03 1z8yN1 ALA 15 H 0.00 0.05 -0.96 -0.55 8.40 6.94 1z8yN1 ALA 15 HA 0.00 0.10 0.56 -0.75 4.34 4.24 1z8yN1 ALA 15 HB3 0.00 0.17 0.14 -0.04 1.41 1.68 1z8yN1 MET 16 H 0.00 0.52 -0.12 -0.55 8.47 8.32 1z8yN1 MET 16 HA 0.00 0.10 0.61 -0.75 4.52 4.48 1z8yN1 MET 16 HB2 0.00 0.07 0.08 -0.04 2.15 2.26 1z8yN1 MET 16 HB3 0.00 -0.02 0.14 -0.04 2.03 2.11 1z8yN1 MET 16 HG2 0.00 -0.03 -0.03 -0.04 2.63 2.53 1z8yN1 MET 16 HG3 0.00 0.16 0.08 -0.04 2.56 2.76 1z8yN1 MET 16 HE3 0.00 -0.00 0.01 -0.04 2.10 2.06 1z8yN1 MET 17 H 0.00 0.09 -0.63 -0.55 8.47 7.39 1z8yN1 MET 17 HA 0.00 0.20 0.90 -0.75 4.52 4.86 1z8yN1 MET 17 HB2 0.00 0.01 0.22 -0.04 2.15 2.34 1z8yN1 MET 17 HB3 0.00 -0.03 -0.01 -0.04 2.03 1.96 1z8yN1 MET 17 HG2 0.00 -0.03 0.04 -0.04 2.63 2.60 1z8yN1 MET 17 HG3 0.00 0.15 0.01 -0.04 2.56 2.69 1z8yN1 MET 17 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.04 1z8yN1 ILE 18 H 0.00 0.44 0.05 -0.55 8.25 8.19 1z8yN1 ILE 18 HA 0.00 0.04 0.50 -0.75 4.18 3.97 1z8yN1 ILE 18 HB 0.00 0.26 0.21 -0.04 1.89 2.32 1z8yN1 ILE 18 HG12 0.00 -0.03 0.07 -0.04 1.49 1.48 1z8yN1 ILE 18 HG13 0.00 -0.03 0.14 -0.04 1.21 1.27 1z8yN1 ILE 18 HG23 0.00 -0.01 -0.04 -0.04 0.93 0.85 1z8yN1 ILE 18 HD13 0.00 0.01 0.05 -0.04 0.88 0.89 1z8yN1 GLY 19 H 0.00 0.30 -0.30 -0.55 8.43 7.88 1z8yN1 GLY 19 HA2 0.00 0.06 0.50 -0.51 4.01 4.06 1z8yN1 GLY 19 HA3 0.00 0.26 0.33 -0.51 4.01 4.09 1z8yN1 VAL 20 H 0.00 0.15 -0.54 -0.55 8.24 7.30 1z8yN1 VAL 20 HA 0.00 0.12 0.68 -0.75 4.13 4.18 1z8yN1 VAL 20 HB 0.00 0.22 0.08 -0.04 2.12 2.39 1z8yN1 VAL 20 HG13 0.00 -0.02 -0.02 -0.04 0.97 0.89 1z8yN1 VAL 20 HG23 0.00 -0.03 0.02 -0.04 0.95 0.90 1z8yN1 THR 21 H 0.00 0.62 -0.13 -0.55 8.28 8.21 1z8yN1 THR 21 HA 0.00 0.05 0.57 -0.75 4.39 4.26 1z8yN1 THR 21 HB 0.00 0.01 0.14 -0.04 4.32 4.43 1z8yN1 THR 21 HG23 0.00 -0.02 -0.04 -0.04 1.22 1.13 1z8yN1 VAL 22 H 0.00 0.47 -0.21 -0.55 8.24 7.95 1z8yN1 VAL 22 HA 0.00 0.05 0.60 -0.75 4.13 4.02 1z8yN1 VAL 22 HB 0.00 0.14 0.12 -0.04 2.12 2.34 1z8yN1 VAL 22 HG13 0.00 -0.01 -0.01 -0.04 0.97 0.91 1z8yN1 VAL 22 HG23 0.00 0.01 0.08 -0.04 0.95 1.00 1z8yN1 ALA 23 H 0.00 0.17 -0.51 -0.55 8.40 7.51 1z8yN1 ALA 23 HA 0.00 0.10 0.58 -0.75 4.34 4.27 1z8yN1 ALA 23 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 1z8yN1 VAL 24 H 0.00 0.27 -0.31 -0.55 8.24 7.65 1z8yN1 VAL 24 HA 0.00 0.17 0.89 -0.75 4.13 4.44 1z8yN1 VAL 24 HB 0.00 0.08 0.19 -0.04 2.12 2.35 1z8yN1 VAL 24 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.82 1z8yN1 VAL 24 HG23 0.00 0.01 0.01 -0.04 0.95 0.93 1z8yN1 LEU 25 H 0.00 0.59 0.08 -0.55 8.37 8.49 1z8yN1 LEU 25 HA 0.00 0.06 0.54 -0.75 4.35 4.20 1z8yN1 LEU 25 HB2 0.00 0.19 0.24 -0.04 1.64 2.03 1z8yN1 LEU 25 HB3 0.00 -0.04 0.02 -0.04 1.64 1.58 1z8yN1 LEU 25 HG 0.00 0.02 0.15 -0.04 1.64 1.77 1z8yN1 LEU 25 HD13 0.00 -0.01 0.00 -0.04 0.93 0.88 1z8yN1 LEU 25 HD23 0.00 -0.01 0.04 -0.04 0.89 0.88 1z8yN1 CYS 26 H 0.00 0.33 -0.28 -0.55 8.50 8.01 1z8yN1 CYS 26 HA 0.00 0.07 0.57 -0.75 4.58 4.46 1z8yN1 CYS 26 HB2 0.00 0.05 0.16 -0.04 2.97 3.14 1z8yN1 CYS 26 HB3 0.00 0.12 0.05 -0.04 2.97 3.10 1z8yN1 ALA 27 H 0.00 0.12 -0.63 -0.55 8.40 7.34 1z8yN1 ALA 27 HA 0.00 0.09 0.53 -0.75 4.34 4.20 1z8yN1 ALA 27 HB3 0.00 0.06 0.13 -0.04 1.41 1.55 1z8yN1 CYS 28 H 0.00 0.47 -0.24 -0.55 8.50 8.19 1z8yN1 CYS 28 HA 0.00 0.08 0.60 -0.75 4.58 4.51 1z8yN1 CYS 28 HB2 0.00 0.06 0.21 -0.04 2.97 3.20 1z8yN1 CYS 28 HB3 0.00 -0.05 0.01 -0.04 2.97 2.89 1z8yN1 LEU 29 H 0.00 0.57 -0.10 -0.55 8.37 8.29 1z8yN1 LEU 29 HA 0.00 0.02 0.52 -0.75 4.35 4.14 1z8yN1 LEU 29 HB2 0.00 0.06 0.14 -0.04 1.64 1.80 1z8yN1 LEU 29 HB3 0.00 -0.04 0.08 -0.04 1.64 1.64 1z8yN1 LEU 29 HG 0.00 0.45 0.22 -0.04 1.64 2.27 1z8yN1 LEU 29 HD13 0.00 -0.03 -0.02 -0.04 0.93 0.84 1z8yN1 LEU 29 HD23 0.00 -0.03 0.01 -0.04 0.89 0.83 1z8yN1 ALA 30 H 0.00 0.31 -0.51 -0.55 8.40 7.66 1z8yN1 ALA 30 HA 0.00 0.07 0.49 -0.75 4.34 4.15 1z8yN1 ALA 30 HB3 0.00 0.04 0.08 -0.04 1.41 1.49 1z8yN1 ARG 31 H 0.00 0.26 -0.43 -0.55 8.46 7.73 1z8yN1 ARG 31 HA 0.00 0.11 0.71 -0.75 4.34 4.41 1z8yN1 ARG 31 HB2 0.00 0.09 0.20 -0.04 1.90 2.14 1z8yN1 ARG 31 HB3 0.00 -0.06 0.07 -0.04 1.80 1.77 1z8yN1 ARG 31 HG2 0.00 -0.04 0.03 -0.04 1.67 1.61 1z8yN1 ARG 31 HG3 0.00 0.13 0.05 -0.04 1.67 1.81 1z8yN1 ARG 31 HD2 0.00 0.02 -0.00 -0.04 3.22 3.19 1z8yN1 ARG 31 HD3 0.00 -0.05 0.02 -0.04 3.22 3.15 1z8yN1 ARG 32 H 0.00 0.35 -0.18 -0.55 8.46 8.08 1z8yN1 ARG 32 HA 0.00 0.11 0.79 -0.75 4.34 4.49 1z8yN1 ARG 32 HB2 0.00 0.03 0.18 -0.04 1.90 2.07 1z8yN1 ARG 32 HB3 0.00 -0.04 0.01 -0.04 1.80 1.73 1z8yN1 ARG 32 HG2 0.00 -0.03 0.02 -0.04 1.67 1.61 1z8yN1 ARG 32 HG3 0.00 0.14 0.03 -0.04 1.67 1.80 1z8yN1 ARG 32 HD2 0.00 -0.02 -0.09 -0.04 3.22 3.07 1z8yN1 ARG 32 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.14 1z8yN1 GLU 33 H 0.00 0.65 -0.02 -0.55 8.60 8.68 1z8yN1 GLU 33 HA 0.00 0.08 0.60 -0.75 4.29 4.21 1z8yN1 GLU 33 HB2 0.00 0.20 0.17 -0.04 2.09 2.42 1z8yN1 GLU 33 HB3 0.00 -0.04 0.20 -0.04 1.99 2.11 1z8yN1 GLU 33 HG2 0.00 -0.03 0.02 -0.04 2.34 2.29 1z8yN1 GLU 33 HG3 0.00 0.00 0.08 -0.04 2.34 2.38 1z8yN1 CYS 34 H 0.00 -0.09 -1.05 -0.55 8.50 6.81 1z8yN1 CYS 34 HA 0.00 0.18 0.85 -0.75 4.58 4.86 1z8yN1 CYS 34 HB2 0.00 0.08 0.05 -0.04 2.97 3.06 1z8yN1 CYS 34 HB3 0.00 -0.06 -0.03 -0.04 2.97 2.84 1z8yN1 LEU 35 H 0.00 0.22 -0.11 -0.55 8.37 7.94 1z8yN1 LEU 35 HA 0.00 0.09 0.58 -0.75 4.35 4.26 1z8yN1 LEU 35 HB2 0.00 0.09 0.23 -0.04 1.64 1.92 1z8yN1 LEU 35 HB3 0.00 -0.05 0.06 -0.04 1.64 1.61 1z8yN1 LEU 35 HG 0.00 0.06 0.14 -0.04 1.64 1.80 1z8yN1 LEU 35 HD13 0.00 -0.02 0.04 -0.04 0.93 0.91 1z8yN1 LEU 35 HD23 0.00 -0.02 0.04 -0.04 0.89 0.88 1z8yN1 THR 36 H 0.00 0.21 -0.27 -0.55 8.28 7.67 1z8yN1 THR 36 HA 0.00 0.11 0.37 -0.75 4.39 4.11 1z8yN1 THR 36 HB 0.00 0.11 0.07 -0.04 4.32 4.46 1z8yN1 THR 36 HG23 0.00 -0.02 0.01 -0.04 1.22 1.17