============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 19 0.840 -0.700 -2.604 3.060 -99.200 -91.000 TYR 25 0.840 -10.466 3.458 -4.985 -99.200 -91.000 HIS 30 0.900 1.789 -0.083 2.597 -99.200 -91.000 HIS 34 0.900 6.751 1.419 1.075 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2elnA12 GLY 1 HA2 -0.00 0.02 0.19 -0.51 4.01 3.70 2elnA12 GLY 1 HA3 -0.00 -0.04 0.13 -0.51 4.01 3.59 2elnA12 SER 2 H -0.00 0.11 0.07 -0.55 8.46 8.10 2elnA12 SER 2 HA -0.00 0.02 0.31 -0.75 4.49 4.07 2elnA12 SER 2 HB2 -0.00 -0.01 0.14 -0.04 3.95 4.04 2elnA12 SER 2 HB3 -0.00 -0.08 0.08 -0.04 3.93 3.90 2elnA12 SER 3 H -0.00 0.01 -0.22 -0.55 8.46 7.70 2elnA12 SER 3 HA -0.00 -0.08 0.31 -0.75 4.49 3.96 2elnA12 SER 3 HB2 -0.00 -0.05 -0.01 -0.04 3.95 3.84 2elnA12 SER 3 HB3 -0.00 -0.03 0.07 -0.04 3.93 3.92 2elnA12 GLY 4 H -0.00 -0.03 0.04 -0.55 8.43 7.89 2elnA12 GLY 4 HA2 -0.00 -0.10 0.38 -0.51 4.01 3.77 2elnA12 GLY 4 HA3 -0.00 0.28 0.63 -0.51 4.01 4.41 2elnA12 SER 5 H -0.00 0.11 0.13 -0.55 8.46 8.15 2elnA12 SER 5 HA -0.01 0.01 0.31 -0.75 4.49 4.04 2elnA12 SER 5 HB2 -0.01 -0.04 -0.07 -0.04 3.95 3.79 2elnA12 SER 5 HB3 -0.01 0.27 0.15 -0.04 3.93 4.30 2elnA12 SER 6 H -0.00 -0.00 -0.12 -0.55 8.46 7.78 2elnA12 SER 6 HA -0.01 0.20 0.64 -0.75 4.49 4.57 2elnA12 SER 6 HB2 -0.00 -0.10 0.01 -0.04 3.95 3.82 2elnA12 SER 6 HB3 -0.00 -0.02 0.19 -0.04 3.93 4.06 2elnA12 GLY 7 H -0.01 0.43 0.10 -0.55 8.43 8.41 2elnA12 GLY 7 HA2 -0.01 0.04 0.52 -0.51 4.01 4.06 2elnA12 GLY 7 HA3 -0.01 0.03 0.19 -0.51 4.01 3.71 2elnA12 ILE 8 H -0.01 0.14 0.10 -0.55 8.25 7.93 2elnA12 ILE 8 HA -0.01 0.09 0.69 -0.75 4.18 4.19 2elnA12 ILE 8 HB -0.01 -0.02 0.13 -0.04 1.89 1.95 2elnA12 ILE 8 HG12 -0.01 -0.08 -0.00 -0.04 1.49 1.36 2elnA12 ILE 8 HG13 -0.01 0.02 0.01 -0.04 1.21 1.19 2elnA12 ILE 8 HG23 -0.01 0.06 -0.09 -0.04 0.93 0.85 2elnA12 ILE 8 HD13 -0.01 0.02 -0.03 -0.04 0.88 0.81 2elnA12 LEU 9 H -0.02 0.14 0.15 -0.55 8.37 8.09 2elnA12 LEU 9 HA -0.03 0.13 0.46 -0.75 4.35 4.15 2elnA12 LEU 9 HB2 -0.05 0.02 -0.06 -0.04 1.64 1.50 2elnA12 LEU 9 HB3 -0.07 -0.11 -0.21 -0.04 1.64 1.21 2elnA12 LEU 9 HG -0.03 0.11 -0.06 -0.04 1.64 1.61 2elnA12 LEU 9 HD13 -0.06 0.01 -0.09 -0.04 0.93 0.75 2elnA12 LEU 9 HD23 -0.04 0.00 -0.18 -0.04 0.89 0.63 2elnA12 LEU 10 H -0.03 0.54 0.12 -0.55 8.37 8.45 2elnA12 LEU 10 HA -0.01 0.10 0.64 -0.75 4.35 4.33 2elnA12 LEU 10 HB2 0.00 0.08 0.25 -0.04 1.64 1.93 2elnA12 LEU 10 HB3 0.02 0.00 -0.01 -0.04 1.64 1.61 2elnA12 LEU 10 HG -0.00 0.05 -0.03 -0.04 1.64 1.61 2elnA12 LEU 10 HD13 0.01 0.05 -0.13 -0.04 0.93 0.82 2elnA12 LEU 10 HD23 -0.00 0.00 -0.06 -0.04 0.89 0.79 2elnA12 LYS 11 H -0.00 0.20 0.15 -0.55 8.42 8.22 2elnA12 LYS 11 HA -0.01 0.13 0.63 -0.75 4.32 4.31 2elnA12 LYS 11 HB2 0.00 -0.05 0.11 -0.04 1.87 1.89 2elnA12 LYS 11 HB3 0.01 0.15 -0.09 -0.04 1.79 1.82 2elnA12 LYS 11 HG2 -0.02 0.01 -0.14 -0.04 1.46 1.27 2elnA12 LYS 11 HG3 -0.02 -0.02 -0.11 -0.04 1.46 1.27 2elnA12 LYS 11 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.59 2elnA12 LYS 11 HD3 -0.00 0.06 -0.06 -0.04 1.68 1.64 2elnA12 LYS 11 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.86 2elnA12 LYS 11 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2elnA12 CYS 12 H 0.08 0.64 0.29 -0.55 8.50 8.96 2elnA12 CYS 12 HA 0.13 0.00 0.36 -0.75 4.58 4.31 2elnA12 CYS 12 HB2 0.24 0.02 0.12 -0.04 2.97 3.31 2elnA12 CYS 12 HB3 0.18 0.03 0.08 -0.04 2.97 3.22 2elnA12 PRO 13 HA 0.01 0.11 0.38 -0.51 4.44 4.43 2elnA12 PRO 13 HB2 -0.00 0.00 -0.00 -0.04 2.28 2.24 2elnA12 PRO 13 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 2elnA12 PRO 13 HG2 0.03 0.01 0.06 -0.04 2.03 2.09 2elnA12 PRO 13 HG3 0.04 0.03 0.07 -0.04 2.03 2.12 2elnA12 PRO 13 HD2 0.12 0.03 0.21 -0.04 3.68 3.99 2elnA12 PRO 13 HD3 0.07 0.18 0.17 -0.04 3.65 4.02 2elnA12 THR 14 H -0.01 0.02 -0.29 -0.55 8.28 7.45 2elnA12 THR 14 HA -0.15 -0.01 0.41 -0.75 4.39 3.90 2elnA12 THR 14 HB -0.27 -0.05 0.07 -0.04 4.32 4.02 2elnA12 THR 14 HG23 -0.57 0.01 -0.01 -0.04 1.22 0.60 2elnA12 ASP 15 H -0.07 0.08 0.25 -0.55 8.40 8.11 2elnA12 ASP 15 HA -0.02 0.07 0.35 -0.75 4.63 4.28 2elnA12 ASP 15 HB2 -0.03 -0.03 0.13 -0.04 2.71 2.74 2elnA12 ASP 15 HB3 -0.02 -0.01 0.04 -0.04 2.70 2.67 2elnA12 GLY 16 H 0.00 0.13 0.10 -0.55 8.43 8.11 2elnA12 GLY 16 HA2 0.01 -0.02 0.36 -0.51 4.01 3.85 2elnA12 GLY 16 HA3 0.01 0.08 0.49 -0.51 4.01 4.08 2elnA12 CYS 17 H 0.01 0.52 -0.78 -0.55 8.50 7.70 2elnA12 CYS 17 HA 0.11 -0.09 0.34 -0.75 4.58 4.19 2elnA12 CYS 17 HB2 0.04 0.04 0.02 -0.04 2.97 3.03 2elnA12 CYS 17 HB3 0.12 0.07 0.05 -0.04 2.97 3.17 2elnA12 ASP 18 H 0.10 0.09 0.14 -0.55 8.40 8.19 2elnA12 ASP 18 HA 0.04 0.24 0.80 -0.75 4.63 4.95 2elnA12 ASP 18 HB2 0.02 -0.03 0.19 -0.04 2.71 2.84 2elnA12 ASP 18 HB3 0.03 0.11 0.08 -0.04 2.70 2.88 2elnA12 TYR 19 H 0.16 0.19 -0.42 -0.55 8.29 7.67 2elnA12 TYR 19 HA -0.07 0.15 0.82 -0.75 4.56 4.71 2elnA12 TYR 19 HB2 -0.09 0.00 0.01 -0.04 3.06 2.94 2elnA12 TYR 19 HB3 -0.27 -0.02 0.08 -0.04 2.98 2.73 2elnA12 TYR 19 HD2 -0.27 -0.02 -0.12 -0.04 7.15 6.70 2elnA12 TYR 19 HE2 -0.10 -0.05 -0.12 -0.04 6.85 6.54 2elnA12 SER 20 H -0.53 0.23 0.20 -0.55 8.46 7.82 2elnA12 SER 20 HA -0.22 0.48 0.90 -0.75 4.49 4.89 2elnA12 SER 20 HB2 -0.13 -0.09 -0.22 -0.04 3.95 3.47 2elnA12 SER 20 HB3 -0.10 0.04 -0.29 -0.04 3.93 3.54 2elnA12 THR 21 H -0.15 0.41 0.18 -0.55 8.28 8.18 2elnA12 THR 21 HA -0.16 0.17 0.63 -0.75 4.39 4.28 2elnA12 THR 21 HB -0.26 0.14 -0.15 -0.04 4.32 4.02 2elnA12 THR 21 HG23 0.07 0.08 -0.04 -0.04 1.22 1.30 2elnA12 PRO 22 HA -0.01 0.13 0.44 -0.51 4.44 4.49 2elnA12 PRO 22 HB2 0.00 0.03 -0.02 -0.04 2.28 2.25 2elnA12 PRO 22 HB3 -0.02 0.07 0.05 -0.04 2.02 2.08 2elnA12 PRO 22 HG2 -0.00 -0.01 0.07 -0.04 2.03 2.04 2elnA12 PRO 22 HG3 -0.02 0.09 0.06 -0.04 2.03 2.12 2elnA12 PRO 22 HD2 -0.04 0.10 0.26 -0.04 3.68 3.95 2elnA12 PRO 22 HD3 -0.06 0.19 0.15 -0.04 3.65 3.89 2elnA12 ASP 23 H 0.02 0.06 -0.20 -0.55 8.40 7.73 2elnA12 ASP 23 HA 0.08 0.20 0.72 -0.75 4.63 4.87 2elnA12 ASP 23 HB2 0.06 0.11 0.09 -0.04 2.71 2.92 2elnA12 ASP 23 HB3 0.10 -0.18 0.04 -0.04 2.70 2.62 2elnA12 LYS 24 H 0.15 0.18 0.21 -0.55 8.42 8.41 2elnA12 LYS 24 HA 0.01 0.24 0.69 -0.75 4.32 4.51 2elnA12 LYS 24 HB2 -0.16 0.04 0.08 -0.04 1.87 1.79 2elnA12 LYS 24 HB3 -0.03 0.10 0.07 -0.04 1.79 1.90 2elnA12 LYS 24 HG2 -0.07 -0.12 0.08 -0.04 1.46 1.31 2elnA12 LYS 24 HG3 -0.20 0.06 0.01 -0.04 1.46 1.29 2elnA12 LYS 24 HD2 0.08 0.00 0.15 -0.04 1.69 1.88 2elnA12 LYS 24 HD3 0.23 -0.01 0.10 -0.04 1.68 1.96 2elnA12 LYS 24 HE2 0.01 0.03 0.03 -0.04 2.99 3.01 2elnA12 LYS 24 HE3 0.05 0.05 0.05 -0.04 2.99 3.10 2elnA12 TYR 25 H 0.33 0.01 0.03 -0.55 8.29 8.10 2elnA12 TYR 25 HA 0.03 0.21 0.65 -0.75 4.56 4.69 2elnA12 TYR 25 HB2 0.02 -0.03 0.08 -0.04 3.06 3.09 2elnA12 TYR 25 HB3 0.02 0.08 0.02 -0.04 2.98 3.06 2elnA12 TYR 25 HD2 0.02 -0.07 0.06 -0.04 7.15 7.11 2elnA12 TYR 25 HE2 0.01 0.03 0.01 -0.04 6.85 6.86 2elnA12 LYS 26 H 0.18 -0.01 -0.15 -0.55 8.42 7.89 2elnA12 LYS 26 HA 0.12 0.13 0.34 -0.75 4.32 4.15 2elnA12 LYS 26 HB2 0.11 -0.04 0.01 -0.04 1.87 1.92 2elnA12 LYS 26 HB3 0.15 0.10 -0.06 -0.04 1.79 1.94 2elnA12 LYS 26 HG2 0.08 0.06 0.01 -0.04 1.46 1.57 2elnA12 LYS 26 HG3 0.09 -0.08 0.03 -0.04 1.46 1.46 2elnA12 LYS 26 HD2 0.05 0.02 0.01 -0.04 1.69 1.73 2elnA12 LYS 26 HD3 0.06 -0.02 0.02 -0.04 1.68 1.70 2elnA12 LYS 26 HE2 0.07 0.01 -0.00 -0.04 2.99 3.02 2elnA12 LYS 26 HE3 0.05 0.03 0.00 -0.04 2.99 3.04 2elnA12 LEU 27 H 0.12 0.13 -0.51 -0.55 8.37 7.57 2elnA12 LEU 27 HA 0.27 0.09 0.33 -0.75 4.35 4.28 2elnA12 LEU 27 HB2 0.13 0.12 0.04 -0.04 1.64 1.88 2elnA12 LEU 27 HB3 0.08 0.05 0.01 -0.04 1.64 1.74 2elnA12 LEU 27 HG 0.13 -0.06 -0.25 -0.04 1.64 1.42 2elnA12 LEU 27 HD13 0.23 0.02 -0.08 -0.04 0.93 1.06 2elnA12 LEU 27 HD23 0.06 0.03 -0.15 -0.04 0.89 0.78 2elnA12 GLN 28 H 0.06 0.25 -0.29 -0.55 8.47 7.94 2elnA12 GLN 28 HA 0.04 0.04 0.35 -0.75 4.36 4.04 2elnA12 GLN 28 HB2 0.03 0.13 0.15 -0.04 2.15 2.43 2elnA12 GLN 28 HB3 0.01 -0.00 0.01 -0.04 2.02 2.00 2elnA12 GLN 28 HG2 -0.02 0.09 0.16 -0.04 2.40 2.59 2elnA12 GLN 28 HG3 -0.08 -0.02 0.10 -0.04 2.39 2.34 2elnA12 GLN 28 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.93 2elnA12 GLN 28 HE22 -0.01 0.01 0.01 -0.04 7.69 7.66 2elnA12 ALA 29 H 0.07 0.37 -0.36 -0.55 8.40 7.92 2elnA12 ALA 29 HA 0.01 0.04 0.39 -0.75 4.34 4.02 2elnA12 ALA 29 HB3 0.04 0.02 0.06 -0.04 1.41 1.49 2elnA12 HIS 30 H 0.08 0.38 -0.56 -0.55 8.41 7.76 2elnA12 HIS 30 HA -0.22 0.09 0.69 -0.75 4.63 4.43 2elnA12 HIS 30 HB2 -0.51 -0.01 0.06 -0.04 3.26 2.75 2elnA12 HIS 30 HB3 -0.22 0.16 0.21 -0.04 3.20 3.31 2elnA12 HIS 30 HD2 -0.03 0.01 -0.24 -0.04 6.97 6.67 2elnA12 HIS 30 HE1 -0.24 -0.00 -0.03 -0.04 7.75 7.44 2elnA12 LEU 31 H 0.07 0.59 0.06 -0.55 8.37 8.54 2elnA12 LEU 31 HA 0.17 0.00 0.36 -0.75 4.35 4.13 2elnA12 LEU 31 HB2 0.04 0.14 0.08 -0.04 1.64 1.86 2elnA12 LEU 31 HB3 0.09 -0.03 0.09 -0.04 1.64 1.75 2elnA12 LEU 31 HG 0.12 0.21 -0.11 -0.04 1.64 1.82 2elnA12 LEU 31 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.90 2elnA12 LEU 31 HD23 0.18 -0.01 0.01 -0.04 0.89 1.03 2elnA12 LYS 32 H -0.09 0.20 -0.86 -0.55 8.42 7.11 2elnA12 LYS 32 HA -0.04 0.10 0.47 -0.75 4.32 4.09 2elnA12 LYS 32 HB2 -0.04 -0.05 0.06 -0.04 1.87 1.80 2elnA12 LYS 32 HB3 -0.04 0.06 0.03 -0.04 1.79 1.79 2elnA12 LYS 32 HG2 -0.12 0.22 -0.00 -0.04 1.46 1.52 2elnA12 LYS 32 HG3 -0.09 -0.09 -0.29 -0.04 1.46 0.95 2elnA12 LYS 32 HD2 -0.03 -0.08 -0.00 -0.04 1.69 1.54 2elnA12 LYS 32 HD3 -0.03 -0.02 0.09 -0.04 1.68 1.67 2elnA12 LYS 32 HE2 -0.03 -0.08 0.03 -0.04 2.99 2.88 2elnA12 LYS 32 HE3 -0.06 0.14 0.07 -0.04 2.99 3.11 2elnA12 VAL 33 H -0.37 0.58 -0.20 -0.55 8.24 7.70 2elnA12 VAL 33 HA -0.23 0.01 0.41 -0.75 4.13 3.57 2elnA12 VAL 33 HB -0.38 -0.05 0.14 -0.04 2.12 1.79 2elnA12 VAL 33 HG13 -0.45 -0.03 0.19 -0.04 0.97 0.65 2elnA12 VAL 33 HG23 -1.32 -0.05 -0.07 -0.04 0.95 -0.54 2elnA12 HIS 34 H -0.30 0.25 -0.79 -0.55 8.41 7.02 2elnA12 HIS 34 HA -0.07 0.14 0.60 -0.75 4.63 4.54 2elnA12 HIS 34 HB2 -0.06 0.12 0.06 -0.04 3.26 3.35 2elnA12 HIS 34 HB3 -0.04 -0.03 0.14 -0.04 3.20 3.23 2elnA12 HIS 34 HD2 -0.08 0.05 0.07 -0.04 6.97 6.96 2elnA12 HIS 34 HE1 0.01 -0.03 -0.05 -0.04 7.75 7.64 2elnA12 THR 35 H -0.07 0.28 -0.55 -0.55 8.28 7.40 2elnA12 THR 35 HA 0.00 0.18 0.90 -0.75 4.39 4.73 2elnA12 THR 35 HB -0.01 -0.07 0.07 -0.04 4.32 4.27 2elnA12 THR 35 HG23 -0.01 -0.01 -0.00 -0.04 1.22 1.16 2elnA12 ALA 36 H -0.05 0.14 -0.01 -0.55 8.40 7.94 2elnA12 ALA 36 HA -0.02 0.05 0.44 -0.75 4.34 4.05 2elnA12 ALA 36 HB3 -0.04 0.01 0.16 -0.04 1.41 1.50 2elnA12 LEU 37 H -0.01 0.72 0.26 -0.55 8.37 8.79 2elnA12 LEU 37 HA -0.01 0.00 0.61 -0.75 4.35 4.21 2elnA12 LEU 37 HB2 0.00 0.07 -0.29 -0.04 1.64 1.38 2elnA12 LEU 37 HB3 0.00 -0.02 -0.12 -0.04 1.64 1.46 2elnA12 LEU 37 HG -0.01 0.31 -0.10 -0.04 1.64 1.79 2elnA12 LEU 37 HD13 0.02 0.01 -0.15 -0.04 0.93 0.77 2elnA12 LEU 37 HD23 0.00 -0.04 0.01 -0.04 0.89 0.83 2elnA12 ASP 38 H -0.00 0.10 0.02 -0.55 8.40 7.98 2elnA12 ASP 38 HA -0.00 0.28 0.75 -0.75 4.63 4.90 2elnA12 ASP 38 HB2 -0.00 0.03 0.05 -0.04 2.71 2.75 2elnA12 ASP 38 HB3 -0.00 -0.00 -0.04 -0.04 2.70 2.61