============================================================================= 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 25 0.900 7.579 -0.908 5.598 -99.200 -91.000 TYR 27 0.840 4.910 -6.400 3.190 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2v1vA2 ARG 1 HA 0.00 -0.05 0.15 -0.75 4.34 3.70 2v1vA2 ARG 1 HB2 0.00 -0.00 0.09 -0.04 1.90 1.95 2v1vA2 ARG 1 HB3 0.00 0.00 0.21 -0.04 1.80 1.98 2v1vA2 ARG 1 HG2 0.00 -0.01 0.03 -0.04 1.67 1.65 2v1vA2 ARG 1 HG3 0.00 -0.01 0.05 -0.04 1.67 1.67 2v1vA2 ARG 1 HD2 0.00 -0.00 0.03 -0.04 3.22 3.21 2v1vA2 ARG 1 HD3 0.00 0.01 0.03 -0.04 3.22 3.22 2v1vA2 VAL 2 H 0.00 0.17 0.10 -0.55 8.24 7.96 2v1vA2 VAL 2 HA 0.00 0.21 0.90 -0.75 4.13 4.49 2v1vA2 VAL 2 HB 0.00 0.01 -0.03 -0.04 2.12 2.07 2v1vA2 VAL 2 HG13 0.00 -0.01 -0.03 -0.04 0.97 0.89 2v1vA2 VAL 2 HG23 0.00 0.03 -0.10 -0.04 0.95 0.83 2v1vA2 CYS 3 H 0.01 0.21 0.06 -0.55 8.50 8.23 2v1vA2 CYS 3 HA 0.01 0.13 0.76 -0.75 4.58 4.73 2v1vA2 CYS 3 HB2 0.01 -0.01 -0.09 -0.04 2.97 2.84 2v1vA2 CYS 3 HB3 0.01 -0.00 -0.17 -0.04 2.97 2.76 2v1vA2 PRO 4 HA 0.00 -0.01 0.29 -0.51 4.44 4.21 2v1vA2 PRO 4 HB2 0.01 0.02 -0.08 -0.04 2.28 2.19 2v1vA2 PRO 4 HB3 0.01 0.01 0.02 -0.04 2.02 2.02 2v1vA2 PRO 4 HG2 0.01 0.02 0.04 -0.04 2.03 2.06 2v1vA2 PRO 4 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 2v1vA2 PRO 4 HD2 0.01 0.07 0.15 -0.04 3.68 3.86 2v1vA2 PRO 4 HD3 0.01 0.24 0.21 -0.04 3.65 4.07 2v1vA2 ARG 5 H 0.00 0.07 0.10 -0.55 8.46 8.08 2v1vA2 ARG 5 HA 0.00 0.19 0.54 -0.75 4.34 4.32 2v1vA2 ARG 5 HB2 -0.01 -0.01 0.13 -0.04 1.90 1.97 2v1vA2 ARG 5 HB3 -0.00 0.03 0.13 -0.04 1.80 1.91 2v1vA2 ARG 5 HG2 -0.00 -0.00 0.11 -0.04 1.67 1.74 2v1vA2 ARG 5 HG3 0.00 -0.03 0.17 -0.04 1.67 1.77 2v1vA2 ARG 5 HD2 -0.00 -0.00 0.11 -0.04 3.22 3.29 2v1vA2 ARG 5 HD3 -0.01 0.00 0.06 -0.04 3.22 3.24 2v1vA2 ILE 6 H 0.02 0.61 0.19 -0.55 8.25 8.52 2v1vA2 ILE 6 HA 0.02 0.08 0.87 -0.75 4.18 4.40 2v1vA2 ILE 6 HB 0.02 0.04 -0.04 -0.04 1.89 1.87 2v1vA2 ILE 6 HG12 0.01 0.04 -0.20 -0.04 1.49 1.31 2v1vA2 ILE 6 HG13 0.01 -0.18 -0.90 -0.04 1.21 0.11 2v1vA2 ILE 6 HG23 0.03 0.01 -0.03 -0.04 0.93 0.90 2v1vA2 ILE 6 HD13 0.01 -0.00 -0.11 -0.04 0.88 0.74 2v1vA2 LEU 7 H 0.06 0.10 0.12 -0.55 8.37 8.10 2v1vA2 LEU 7 HA 0.20 0.01 0.44 -0.75 4.35 4.25 2v1vA2 LEU 7 HB2 0.14 -0.01 0.11 -0.04 1.64 1.84 2v1vA2 LEU 7 HB3 0.39 0.04 0.04 -0.04 1.64 2.07 2v1vA2 LEU 7 HG 0.07 -0.01 0.09 -0.04 1.64 1.75 2v1vA2 LEU 7 HD13 0.18 0.01 0.02 -0.04 0.93 1.10 2v1vA2 LEU 7 HD23 -0.10 0.00 0.01 -0.04 0.89 0.76 2v1vA2 LEU 8 H 0.25 0.01 0.19 -0.55 8.37 8.27 2v1vA2 LEU 8 HA 0.03 0.10 0.56 -0.75 4.35 4.27 2v1vA2 LEU 8 HB2 0.05 0.20 -0.30 -0.04 1.64 1.55 2v1vA2 LEU 8 HB3 0.03 -0.10 -0.01 -0.04 1.64 1.53 2v1vA2 LEU 8 HG 0.01 -0.01 -0.01 -0.04 1.64 1.59 2v1vA2 LEU 8 HD13 0.02 0.04 -0.07 -0.04 0.93 0.88 2v1vA2 LEU 8 HD23 0.01 -0.02 -0.20 -0.04 0.89 0.64 2v1vA2 GLU 9 H -0.05 0.20 0.00 -0.55 8.60 8.21 2v1vA2 GLU 9 HA -0.11 -0.06 0.61 -0.75 4.29 3.98 2v1vA2 GLU 9 HB2 -0.14 0.09 0.05 -0.04 2.09 2.04 2v1vA2 GLU 9 HB3 -0.25 0.22 0.00 -0.04 1.99 1.92 2v1vA2 GLU 9 HG2 -0.06 -0.05 0.16 -0.04 2.34 2.34 2v1vA2 GLU 9 HG3 -0.08 0.02 -0.03 -0.04 2.34 2.21 2v1vA2 CYS 10 H -0.08 0.33 0.16 -0.55 8.50 8.37 2v1vA2 CYS 10 HA -0.04 0.12 0.52 -0.75 4.58 4.42 2v1vA2 CYS 10 HB2 -0.03 0.03 -0.26 -0.04 2.97 2.67 2v1vA2 CYS 10 HB3 -0.02 0.05 -0.02 -0.04 2.97 2.94 2v1vA2 LYS 11 H -0.03 0.10 0.07 -0.55 8.42 8.00 2v1vA2 LYS 11 HA -0.04 0.20 0.64 -0.75 4.32 4.36 2v1vA2 LYS 11 HB2 -0.03 0.04 0.08 -0.04 1.87 1.93 2v1vA2 LYS 11 HB3 -0.02 -0.12 0.17 -0.04 1.79 1.78 2v1vA2 LYS 11 HG2 -0.02 0.01 -0.00 -0.04 1.46 1.41 2v1vA2 LYS 11 HG3 -0.02 -0.02 -0.11 -0.04 1.46 1.27 2v1vA2 LYS 11 HD2 -0.03 -0.01 0.04 -0.04 1.69 1.65 2v1vA2 LYS 11 HD3 -0.03 0.04 -0.01 -0.04 1.68 1.63 2v1vA2 LYS 11 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.95 2v1vA2 LYS 11 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2v1vA2 LYS 12 H -0.02 0.07 0.10 -0.55 8.42 8.02 2v1vA2 LYS 12 HA -0.02 0.13 0.61 -0.75 4.32 4.29 2v1vA2 LYS 12 HB2 -0.01 0.07 0.11 -0.04 1.87 2.00 2v1vA2 LYS 12 HB3 -0.01 0.00 0.14 -0.04 1.79 1.88 2v1vA2 LYS 12 HG2 -0.01 -0.15 -0.07 -0.04 1.46 1.20 2v1vA2 LYS 12 HG3 -0.01 0.01 0.10 -0.04 1.46 1.52 2v1vA2 LYS 12 HD2 -0.01 0.03 0.03 -0.04 1.69 1.70 2v1vA2 LYS 12 HD3 -0.01 0.05 0.01 -0.04 1.68 1.68 2v1vA2 LYS 12 HE2 -0.00 0.05 0.01 -0.04 2.99 3.01 2v1vA2 LYS 12 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.94 2v1vA2 ASP 13 H -0.02 0.22 0.22 -0.55 8.40 8.28 2v1vA2 ASP 13 HA -0.02 -0.03 0.49 -0.75 4.63 4.32 2v1vA2 ASP 13 HB2 -0.01 0.02 0.13 -0.04 2.71 2.81 2v1vA2 ASP 13 HB3 -0.01 -0.04 0.19 -0.04 2.70 2.80 2v1vA2 SER 14 H -0.01 0.00 -0.28 -0.55 8.46 7.63 2v1vA2 SER 14 HA -0.00 0.15 0.33 -0.75 4.49 4.21 2v1vA2 SER 14 HB2 -0.01 -0.00 -0.07 -0.04 3.95 3.83 2v1vA2 SER 14 HB3 -0.00 0.07 0.04 -0.04 3.93 4.00 2v1vA2 ASP 15 H -0.01 0.21 -0.48 -0.55 8.40 7.57 2v1vA2 ASP 15 HA -0.01 -0.00 0.32 -0.75 4.63 4.18 2v1vA2 ASP 15 HB2 -0.01 0.03 0.11 -0.04 2.71 2.79 2v1vA2 ASP 15 HB3 -0.01 -0.02 -0.16 -0.04 2.70 2.46 2v1vA2 CYS 16 H -0.01 0.24 -0.45 -0.55 8.50 7.73 2v1vA2 CYS 16 HA 0.00 -0.08 0.12 -0.75 4.58 3.87 2v1vA2 CYS 16 HB2 0.00 -0.13 -0.25 -0.04 2.97 2.55 2v1vA2 CYS 16 HB3 0.00 0.28 -0.46 -0.04 2.97 2.75 2v1vA2 LEU 17 H 0.01 0.04 0.04 -0.55 8.37 7.91 2v1vA2 LEU 17 HA 0.00 0.23 0.84 -0.75 4.35 4.67 2v1vA2 LEU 17 HB2 0.01 -0.06 0.07 -0.04 1.64 1.62 2v1vA2 LEU 17 HB3 0.01 0.03 0.01 -0.04 1.64 1.64 2v1vA2 LEU 17 HG 0.01 -0.02 -0.07 -0.04 1.64 1.51 2v1vA2 LEU 17 HD13 0.01 -0.00 -0.09 -0.04 0.93 0.81 2v1vA2 LEU 17 HD23 0.02 0.01 -0.03 -0.04 0.89 0.84 2v1vA2 ALA 18 H 0.00 0.08 0.11 -0.55 8.40 8.05 2v1vA2 ALA 18 HA 0.00 0.02 0.26 -0.75 4.34 3.87 2v1vA2 ALA 18 HB3 0.00 0.02 -0.17 -0.04 1.41 1.22 2v1vA2 GLU 19 H 0.00 0.11 -0.10 -0.55 8.60 8.07 2v1vA2 GLU 19 HA 0.00 0.14 0.63 -0.75 4.29 4.31 2v1vA2 GLU 19 HB2 0.00 -0.11 0.12 -0.04 2.09 2.06 2v1vA2 GLU 19 HB3 0.00 0.20 0.31 -0.04 1.99 2.47 2v1vA2 GLU 19 HG2 0.00 0.02 0.03 -0.04 2.34 2.35 2v1vA2 GLU 19 HG3 0.00 -0.05 0.04 -0.04 2.34 2.30 2v1vA2 CYS 20 H 0.01 0.54 -0.49 -0.55 8.50 8.01 2v1vA2 CYS 20 HA 0.01 0.12 0.85 -0.75 4.58 4.81 2v1vA2 CYS 20 HB2 0.01 0.24 -0.04 -0.04 2.97 3.14 2v1vA2 CYS 20 HB3 0.01 -0.13 0.09 -0.04 2.97 2.91 2v1vA2 VAL 21 H 0.01 0.08 0.18 -0.55 8.24 7.96 2v1vA2 VAL 21 HA 0.00 0.39 0.95 -0.75 4.13 4.71 2v1vA2 VAL 21 HB -0.00 -0.03 0.11 -0.04 2.12 2.16 2v1vA2 VAL 21 HG13 0.00 -0.01 -0.30 -0.04 0.97 0.63 2v1vA2 VAL 21 HG23 0.01 -0.03 -0.08 -0.04 0.95 0.81 2v1vA2 CYS 22 H -0.01 0.09 0.29 -0.55 8.50 8.33 2v1vA2 CYS 22 HA -0.01 0.17 0.80 -0.75 4.58 4.79 2v1vA2 CYS 22 HB2 -0.02 -0.04 -0.18 -0.04 2.97 2.69 2v1vA2 CYS 22 HB3 -0.04 0.06 -0.41 -0.04 2.97 2.54 2v1vA2 LEU 23 H -0.05 0.53 0.33 -0.55 8.37 8.63 2v1vA2 LEU 23 HA -0.16 0.13 0.91 -0.75 4.35 4.47 2v1vA2 LEU 23 HB2 -0.29 -0.10 0.24 -0.04 1.64 1.45 2v1vA2 LEU 23 HB3 -1.02 -0.12 0.11 -0.04 1.64 0.57 2v1vA2 LEU 23 HG 0.01 -0.01 -0.05 -0.04 1.64 1.55 2v1vA2 LEU 23 HD13 0.27 -0.05 -0.22 -0.04 0.93 0.89 2v1vA2 LEU 23 HD23 0.09 -0.01 -0.02 -0.04 0.89 0.91 2v1vA2 GLU 24 H -0.23 0.14 0.22 -0.55 8.60 8.19 2v1vA2 GLU 24 HA -0.10 0.22 0.47 -0.75 4.29 4.13 2v1vA2 GLU 24 HB2 -0.03 0.04 0.04 -0.04 2.09 2.10 2v1vA2 GLU 24 HB3 -0.05 0.05 0.18 -0.04 1.99 2.13 2v1vA2 GLU 24 HG2 -0.12 -0.18 0.21 -0.04 2.34 2.21 2v1vA2 GLU 24 HG3 0.06 0.06 0.02 -0.04 2.34 2.44 2v1vA2 HIS 25 H -0.51 0.04 -0.07 -0.55 8.41 7.32 2v1vA2 HIS 25 HA -0.01 0.07 0.34 -0.75 4.63 4.27 2v1vA2 HIS 25 HB2 0.05 0.07 -0.07 -0.04 3.26 3.27 2v1vA2 HIS 25 HB3 0.03 0.01 0.07 -0.04 3.20 3.26 2v1vA2 HIS 25 HD2 0.31 0.07 -0.27 -0.04 6.97 7.04 2v1vA2 HIS 25 HE1 0.04 0.02 0.02 -0.04 7.75 7.79 2v1vA2 GLY 26 H -0.28 0.05 -0.77 -0.55 8.43 6.88 2v1vA2 GLY 26 HA2 -0.24 0.20 0.93 -0.51 4.01 4.39 2v1vA2 GLY 26 HA3 -0.16 -0.06 0.38 -0.51 4.01 3.65 2v1vA2 TYR 27 H -0.08 0.21 0.30 -0.55 8.29 8.17 2v1vA2 TYR 27 HA 0.02 -0.10 0.39 -0.75 4.56 4.12 2v1vA2 TYR 27 HB2 0.21 -0.13 -0.20 -0.04 3.06 2.90 2v1vA2 TYR 27 HB3 0.08 0.06 -0.09 -0.04 2.98 2.99 2v1vA2 TYR 27 HD2 0.13 -0.20 -0.05 -0.04 7.15 6.99 2v1vA2 TYR 27 HE2 0.03 -0.05 -0.03 -0.04 6.85 6.76 2v1vA2 CYS 28 H 0.18 -0.01 0.29 -0.55 8.50 8.41 2v1vA2 CYS 28 HA 0.04 0.21 1.14 -0.75 4.58 5.22 2v1vA2 CYS 28 HB2 0.06 -0.02 0.20 -0.04 2.97 3.17 2v1vA2 CYS 28 HB3 0.04 0.10 0.03 -0.04 2.97 3.09 2v1vA2 GLY 29 H 0.04 0.38 0.21 -0.55 8.43 8.51 2v1vA2 GLY 29 HA2 0.04 0.01 0.18 -0.51 4.01 3.73 2v1vA2 GLY 29 HA3 0.03 0.22 0.63 -0.51 4.01 4.38