============================================================================= 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 -3.234 -10.176 -3.356 -99.200 -91.000 TYR 27 0.840 -0.152 -8.404 3.173 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ctiA1 ARG 1 HA 0.01 0.03 0.07 -0.75 4.34 3.69 2ctiA1 ARG 1 HB2 0.00 -0.00 0.09 -0.04 1.90 1.95 2ctiA1 ARG 1 HB3 0.00 0.00 0.04 -0.04 1.80 1.81 2ctiA1 ARG 1 HG2 0.00 -0.01 -0.02 -0.04 1.67 1.60 2ctiA1 ARG 1 HG3 0.00 -0.02 -0.21 -0.04 1.67 1.40 2ctiA1 ARG 1 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.14 2ctiA1 ARG 1 HD3 0.00 0.00 -0.02 -0.04 3.22 3.17 2ctiA1 VAL 2 H 0.00 0.26 0.05 -0.55 8.24 8.00 2ctiA1 VAL 2 HA 0.01 0.04 0.52 -0.75 4.13 3.94 2ctiA1 VAL 2 HB 0.00 -0.06 0.27 -0.04 2.12 2.29 2ctiA1 VAL 2 HG13 0.00 -0.01 -0.02 -0.04 0.97 0.90 2ctiA1 VAL 2 HG23 0.00 0.02 0.04 -0.04 0.95 0.98 2ctiA1 CYS 3 H 0.01 0.33 0.12 -0.55 8.50 8.40 2ctiA1 CYS 3 HA 0.01 0.06 0.55 -0.75 4.58 4.44 2ctiA1 CYS 3 HB2 0.01 0.01 -0.43 -0.04 2.97 2.52 2ctiA1 CYS 3 HB3 0.01 0.05 -0.05 -0.04 2.97 2.94 2ctiA1 PRO 4 HA 0.01 0.03 0.33 -0.51 4.44 4.30 2ctiA1 PRO 4 HB2 0.01 0.02 -0.11 -0.04 2.28 2.17 2ctiA1 PRO 4 HB3 0.01 0.02 0.05 -0.04 2.02 2.06 2ctiA1 PRO 4 HG2 0.01 0.03 -0.01 -0.04 2.03 2.02 2ctiA1 PRO 4 HG3 0.01 0.03 0.02 -0.04 2.03 2.05 2ctiA1 PRO 4 HD2 0.01 0.11 0.03 -0.04 3.68 3.80 2ctiA1 PRO 4 HD3 0.01 0.06 -0.15 -0.04 3.65 3.53 2ctiA1 ARG 5 H 0.01 0.07 0.13 -0.55 8.46 8.11 2ctiA1 ARG 5 HA 0.02 0.16 0.47 -0.75 4.34 4.23 2ctiA1 ARG 5 HB2 0.01 -0.05 0.23 -0.04 1.90 2.05 2ctiA1 ARG 5 HB3 0.01 -0.00 0.06 -0.04 1.80 1.83 2ctiA1 ARG 5 HG2 0.01 0.10 0.04 -0.04 1.67 1.78 2ctiA1 ARG 5 HG3 0.01 -0.05 0.11 -0.04 1.67 1.70 2ctiA1 ARG 5 HD2 0.00 0.01 0.03 -0.04 3.22 3.22 2ctiA1 ARG 5 HD3 0.00 -0.03 0.06 -0.04 3.22 3.20 2ctiA1 ILE 6 H 0.03 0.38 0.25 -0.55 8.25 8.35 2ctiA1 ILE 6 HA 0.02 0.09 0.68 -0.75 4.18 4.22 2ctiA1 ILE 6 HB 0.03 0.01 -0.05 -0.04 1.89 1.84 2ctiA1 ILE 6 HG12 0.01 0.09 -0.16 -0.04 1.49 1.39 2ctiA1 ILE 6 HG13 0.02 -0.06 -0.79 -0.04 1.21 0.33 2ctiA1 ILE 6 HG23 0.03 -0.00 -0.13 -0.04 0.93 0.78 2ctiA1 ILE 6 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.73 2ctiA1 LEU 7 H 0.04 0.16 0.04 -0.55 8.37 8.06 2ctiA1 LEU 7 HA 0.12 0.22 0.78 -0.75 4.35 4.71 2ctiA1 LEU 7 HB2 0.01 -0.02 0.16 -0.04 1.64 1.75 2ctiA1 LEU 7 HB3 -0.00 0.01 0.08 -0.04 1.64 1.69 2ctiA1 LEU 7 HG -0.06 -0.01 -0.04 -0.04 1.64 1.49 2ctiA1 LEU 7 HD13 -0.12 0.02 -0.04 -0.04 0.93 0.75 2ctiA1 LEU 7 HD23 0.00 0.05 -0.35 -0.04 0.89 0.55 2ctiA1 MET 8 H 0.14 0.26 0.05 -0.55 8.47 8.37 2ctiA1 MET 8 HA 0.11 0.13 0.80 -0.75 4.52 4.80 2ctiA1 MET 8 HB2 0.01 0.04 0.09 -0.04 2.15 2.25 2ctiA1 MET 8 HB3 0.04 -0.03 -0.04 -0.04 2.03 1.95 2ctiA1 MET 8 HG2 0.05 -0.04 0.01 -0.04 2.63 2.61 2ctiA1 MET 8 HG3 0.00 0.11 -0.20 -0.04 2.56 2.44 2ctiA1 MET 8 HE3 -0.01 0.02 -0.03 -0.04 2.10 2.04 2ctiA1 GLU 9 H -0.09 0.08 0.14 -0.55 8.60 8.17 2ctiA1 GLU 9 HA -1.05 0.17 0.56 -0.75 4.29 3.22 2ctiA1 GLU 9 HB2 -0.18 -0.05 0.09 -0.04 2.09 1.91 2ctiA1 GLU 9 HB3 -0.29 0.05 0.05 -0.04 1.99 1.75 2ctiA1 GLU 9 HG2 -0.77 0.08 -0.00 -0.04 2.34 1.61 2ctiA1 GLU 9 HG3 -0.21 -0.06 0.01 -0.04 2.34 2.05 2ctiA1 CYS 10 H -0.30 0.65 0.32 -0.55 8.50 8.63 2ctiA1 CYS 10 HA -0.08 0.01 0.52 -0.75 4.58 4.27 2ctiA1 CYS 10 HB2 -0.03 -0.03 -0.17 -0.04 2.97 2.70 2ctiA1 CYS 10 HB3 -0.05 0.08 -0.31 -0.04 2.97 2.66 2ctiA1 LYS 11 H -0.05 0.09 0.13 -0.55 8.42 8.04 2ctiA1 LYS 11 HA -0.04 0.19 0.71 -0.75 4.32 4.43 2ctiA1 LYS 11 HB2 -0.03 -0.05 0.10 -0.04 1.87 1.86 2ctiA1 LYS 11 HB3 -0.02 0.02 0.05 -0.04 1.79 1.80 2ctiA1 LYS 11 HG2 -0.04 0.06 -0.03 -0.04 1.46 1.41 2ctiA1 LYS 11 HG3 -0.05 -0.06 -0.06 -0.04 1.46 1.26 2ctiA1 LYS 11 HD2 -0.02 0.01 -0.00 -0.04 1.69 1.63 2ctiA1 LYS 11 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.61 2ctiA1 LYS 11 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.93 2ctiA1 LYS 11 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.92 2ctiA1 LYS 12 H -0.02 0.07 0.14 -0.55 8.42 8.05 2ctiA1 LYS 12 HA -0.01 0.23 0.62 -0.75 4.32 4.40 2ctiA1 LYS 12 HB2 -0.01 -0.06 0.10 -0.04 1.87 1.86 2ctiA1 LYS 12 HB3 -0.01 0.17 -0.05 -0.04 1.79 1.86 2ctiA1 LYS 12 HG2 -0.02 -0.04 -0.07 -0.04 1.46 1.30 2ctiA1 LYS 12 HG3 -0.01 -0.17 -0.06 -0.04 1.46 1.17 2ctiA1 LYS 12 HD2 -0.01 0.06 -0.05 -0.04 1.69 1.65 2ctiA1 LYS 12 HD3 -0.01 0.05 -0.05 -0.04 1.68 1.63 2ctiA1 LYS 12 HE2 -0.01 -0.16 -0.02 -0.04 2.99 2.76 2ctiA1 LYS 12 HE3 -0.01 0.05 -0.00 -0.04 2.99 2.99 2ctiA1 ASP 13 H -0.01 0.23 0.15 -0.55 8.40 8.23 2ctiA1 ASP 13 HA -0.00 -0.12 0.38 -0.75 4.63 4.14 2ctiA1 ASP 13 HB2 -0.00 0.00 0.15 -0.04 2.71 2.82 2ctiA1 ASP 13 HB3 0.00 0.17 0.11 -0.04 2.70 2.94 2ctiA1 SER 14 H -0.01 0.00 -0.21 -0.55 8.46 7.70 2ctiA1 SER 14 HA -0.00 0.22 0.36 -0.75 4.49 4.31 2ctiA1 SER 14 HB2 -0.00 0.06 0.05 -0.04 3.95 4.01 2ctiA1 SER 14 HB3 -0.00 -0.05 0.07 -0.04 3.93 3.90 2ctiA1 ASP 15 H -0.01 0.10 -0.50 -0.55 8.40 7.45 2ctiA1 ASP 15 HA -0.01 0.01 0.31 -0.75 4.63 4.19 2ctiA1 ASP 15 HB2 -0.02 -0.17 0.16 -0.04 2.71 2.64 2ctiA1 ASP 15 HB3 -0.02 0.12 0.10 -0.04 2.70 2.86 2ctiA1 CYS 16 H -0.01 0.23 -0.46 -0.55 8.50 7.72 2ctiA1 CYS 16 HA -0.00 -0.04 0.49 -0.75 4.58 4.27 2ctiA1 CYS 16 HB2 0.01 0.25 -0.21 -0.04 2.97 2.97 2ctiA1 CYS 16 HB3 0.01 -0.05 -0.07 -0.04 2.97 2.82 2ctiA1 LEU 17 H 0.00 -0.02 0.13 -0.55 8.37 7.94 2ctiA1 LEU 17 HA 0.00 0.15 0.53 -0.75 4.35 4.28 2ctiA1 LEU 17 HB2 0.01 -0.03 0.02 -0.04 1.64 1.60 2ctiA1 LEU 17 HB3 0.00 -0.06 0.15 -0.04 1.64 1.69 2ctiA1 LEU 17 HG 0.00 -0.04 0.12 -0.04 1.64 1.69 2ctiA1 LEU 17 HD13 0.00 -0.01 0.02 -0.04 0.93 0.91 2ctiA1 LEU 17 HD23 -0.00 0.03 -0.06 -0.04 0.89 0.82 2ctiA1 ALA 18 H 0.00 0.03 0.16 -0.55 8.40 8.06 2ctiA1 ALA 18 HA 0.00 -0.01 0.38 -0.75 4.34 3.96 2ctiA1 ALA 18 HB3 0.01 0.04 0.07 -0.04 1.41 1.48 2ctiA1 GLU 19 H 0.01 0.40 0.29 -0.55 8.60 8.74 2ctiA1 GLU 19 HA 0.00 0.07 0.45 -0.75 4.29 4.06 2ctiA1 GLU 19 HB2 0.00 -0.08 0.12 -0.04 2.09 2.09 2ctiA1 GLU 19 HB3 0.01 0.10 -0.03 -0.04 1.99 2.02 2ctiA1 GLU 19 HG2 0.00 0.04 0.03 -0.04 2.34 2.37 2ctiA1 GLU 19 HG3 0.01 -0.02 -0.03 -0.04 2.34 2.25 2ctiA1 CYS 20 H 0.01 0.25 -0.60 -0.55 8.50 7.61 2ctiA1 CYS 20 HA 0.01 0.01 0.35 -0.75 4.58 4.20 2ctiA1 CYS 20 HB2 0.01 0.25 -0.03 -0.04 2.97 3.17 2ctiA1 CYS 20 HB3 0.02 -0.19 0.04 -0.04 2.97 2.80 2ctiA1 VAL 21 H 0.02 0.04 0.23 -0.55 8.24 7.98 2ctiA1 VAL 21 HA 0.01 0.21 0.72 -0.75 4.13 4.31 2ctiA1 VAL 21 HB 0.01 -0.05 0.01 -0.04 2.12 2.04 2ctiA1 VAL 21 HG13 0.01 0.06 -0.22 -0.04 0.97 0.78 2ctiA1 VAL 21 HG23 0.01 -0.02 -0.09 -0.04 0.95 0.81 2ctiA1 CYS 22 H 0.00 0.06 0.05 -0.55 8.50 8.06 2ctiA1 CYS 22 HA 0.03 0.11 0.23 -0.75 4.58 4.19 2ctiA1 CYS 22 HB2 -0.00 -0.01 -0.50 -0.04 2.97 2.42 2ctiA1 CYS 22 HB3 -0.00 -0.06 -0.14 -0.04 2.97 2.73 2ctiA1 LEU 23 H 0.06 0.64 0.27 -0.55 8.37 8.79 2ctiA1 LEU 23 HA -0.01 0.10 0.43 -0.75 4.35 4.11 2ctiA1 LEU 23 HB2 0.10 0.08 0.06 -0.04 1.64 1.84 2ctiA1 LEU 23 HB3 -0.01 -0.13 0.14 -0.04 1.64 1.60 2ctiA1 LEU 23 HG 0.05 0.09 0.02 -0.04 1.64 1.76 2ctiA1 LEU 23 HD13 0.07 0.02 -0.03 -0.04 0.93 0.94 2ctiA1 LEU 23 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 2ctiA1 GLU 24 H -0.13 0.15 0.14 -0.55 8.60 8.22 2ctiA1 GLU 24 HA -0.07 0.12 0.29 -0.75 4.29 3.88 2ctiA1 GLU 24 HB2 -0.16 0.01 0.16 -0.04 2.09 2.05 2ctiA1 GLU 24 HB3 -0.44 -0.00 0.05 -0.04 1.99 1.55 2ctiA1 GLU 24 HG2 -0.09 0.00 0.00 -0.04 2.34 2.21 2ctiA1 GLU 24 HG3 -0.09 0.03 -0.01 -0.04 2.34 2.23 2ctiA1 HIS 25 H -0.33 0.05 -0.34 -0.55 8.41 7.24 2ctiA1 HIS 25 HA 0.08 0.10 0.34 -0.75 4.63 4.40 2ctiA1 HIS 25 HB2 0.14 -0.03 -0.05 -0.04 3.26 3.27 2ctiA1 HIS 25 HB3 0.04 0.04 0.07 -0.04 3.20 3.30 2ctiA1 HIS 25 HD2 0.01 0.03 -0.03 -0.04 6.97 6.94 2ctiA1 HIS 25 HE1 -0.00 0.02 -0.02 -0.04 7.75 7.70 2ctiA1 GLY 26 H 0.10 0.41 -0.68 -0.55 8.43 7.71 2ctiA1 GLY 26 HA2 0.02 0.08 0.20 -0.51 4.01 3.81 2ctiA1 GLY 26 HA3 0.04 0.08 0.64 -0.51 4.01 4.26 2ctiA1 TYR 27 H 0.32 -0.03 -0.20 -0.55 8.29 7.83 2ctiA1 TYR 27 HA 0.03 0.24 0.82 -0.75 4.56 4.89 2ctiA1 TYR 27 HB2 0.08 -0.12 -0.07 -0.04 3.06 2.90 2ctiA1 TYR 27 HB3 0.03 0.07 0.03 -0.04 2.98 3.07 2ctiA1 TYR 27 HD2 0.05 -0.07 -0.63 -0.04 7.15 6.46 2ctiA1 TYR 27 HE2 0.02 0.04 -0.14 -0.04 6.85 6.73 2ctiA1 CYS 28 H 0.11 0.40 0.14 -0.55 8.50 8.60 2ctiA1 CYS 28 HA 0.05 0.17 0.45 -0.75 4.58 4.50 2ctiA1 CYS 28 HB2 0.06 0.01 0.09 -0.04 2.97 3.09 2ctiA1 CYS 28 HB3 0.03 -0.00 0.00 -0.04 2.97 2.97 2ctiA1 GLY 29 H 0.04 0.36 0.25 -0.55 8.43 8.54 2ctiA1 GLY 29 HA2 0.06 0.08 0.35 -0.51 4.01 3.99 2ctiA1 GLY 29 HA3 0.04 0.01 0.25 -0.51 4.01 3.81