============================================================================= 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 12 0.900 6.359 -7.065 2.395 -99.200 -91.000 HIS 36 0.900 -2.515 -9.044 2.720 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cyuA16 LEU 2 H 0.00 0.09 0.05 -0.55 8.37 7.96 2cyuA16 LEU 2 HA 0.00 -0.09 0.20 -0.75 4.35 3.71 2cyuA16 LEU 2 HB2 0.00 0.01 0.05 -0.04 1.64 1.66 2cyuA16 LEU 2 HB3 0.00 -0.01 0.04 -0.04 1.64 1.63 2cyuA16 LEU 2 HG 0.00 0.00 -0.27 -0.04 1.64 1.34 2cyuA16 LEU 2 HD13 0.00 -0.05 0.04 -0.04 0.93 0.88 2cyuA16 LEU 2 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 2cyuA16 SER 3 H 0.00 0.12 0.08 -0.55 8.46 8.11 2cyuA16 SER 3 HA 0.00 0.05 0.40 -0.75 4.49 4.18 2cyuA16 SER 3 HB2 0.00 -0.04 0.16 -0.04 3.95 4.04 2cyuA16 SER 3 HB3 0.00 0.02 -0.05 -0.04 3.93 3.86 2cyuA16 PRO 4 HA 0.00 0.16 0.39 -0.51 4.44 4.48 2cyuA16 PRO 4 HB2 -0.00 0.01 0.11 -0.04 2.28 2.36 2cyuA16 PRO 4 HB3 -0.00 0.09 0.09 -0.04 2.02 2.15 2cyuA16 PRO 4 HG2 -0.00 0.07 0.01 -0.04 2.03 2.06 2cyuA16 PRO 4 HG3 -0.00 0.08 0.02 -0.04 2.03 2.09 2cyuA16 PRO 4 HD2 -0.00 0.12 0.13 -0.04 3.68 3.88 2cyuA16 PRO 4 HD3 0.00 0.05 0.05 -0.04 3.65 3.70 2cyuA16 ALA 5 H 0.00 0.17 -1.17 -0.55 8.40 6.86 2cyuA16 ALA 5 HA -0.01 0.06 0.33 -0.75 4.34 3.98 2cyuA16 ALA 5 HB3 0.00 0.04 0.05 -0.04 1.41 1.46 2cyuA16 ILE 6 H 0.00 0.20 -0.58 -0.55 8.25 7.33 2cyuA16 ILE 6 HA 0.01 0.04 0.43 -0.75 4.18 3.90 2cyuA16 ILE 6 HB 0.01 0.04 0.04 -0.04 1.89 1.93 2cyuA16 ILE 6 HG12 0.02 -0.01 -0.00 -0.04 1.49 1.46 2cyuA16 ILE 6 HG13 0.01 0.03 0.04 -0.04 1.21 1.26 2cyuA16 ILE 6 HG23 0.02 0.00 -0.08 -0.04 0.93 0.83 2cyuA16 ILE 6 HD13 0.01 0.00 0.01 -0.04 0.88 0.86 2cyuA16 ARG 7 H 0.00 0.38 -0.14 -0.55 8.46 8.15 2cyuA16 ARG 7 HA 0.00 0.04 0.37 -0.75 4.34 4.00 2cyuA16 ARG 7 HB2 -0.00 -0.04 0.14 -0.04 1.90 1.95 2cyuA16 ARG 7 HB3 -0.01 0.06 0.09 -0.04 1.80 1.90 2cyuA16 ARG 7 HG2 -0.01 0.02 -0.11 -0.04 1.67 1.54 2cyuA16 ARG 7 HG3 -0.00 -0.01 0.07 -0.04 1.67 1.69 2cyuA16 ARG 7 HD2 -0.00 -0.02 0.02 -0.04 3.22 3.18 2cyuA16 ARG 7 HD3 -0.00 -0.00 -0.02 -0.04 3.22 3.16 2cyuA16 ARG 8 H -0.01 0.14 -0.47 -0.55 8.46 7.56 2cyuA16 ARG 8 HA -0.03 0.12 0.46 -0.75 4.34 4.14 2cyuA16 ARG 8 HB2 -0.02 -0.01 0.05 -0.04 1.90 1.88 2cyuA16 ARG 8 HB3 -0.03 0.04 0.23 -0.04 1.80 2.00 2cyuA16 ARG 8 HG2 -0.04 -0.01 -0.01 -0.04 1.67 1.58 2cyuA16 ARG 8 HG3 -0.07 0.01 -0.18 -0.04 1.67 1.39 2cyuA16 ARG 8 HD2 -0.06 -0.01 -0.12 -0.04 3.22 2.98 2cyuA16 ARG 8 HD3 -0.03 -0.00 -0.03 -0.04 3.22 3.11 2cyuA16 LEU 9 H -0.03 0.50 0.17 -0.55 8.37 8.47 2cyuA16 LEU 9 HA -0.19 0.00 0.37 -0.75 4.35 3.78 2cyuA16 LEU 9 HB2 0.01 0.10 0.14 -0.04 1.64 1.85 2cyuA16 LEU 9 HB3 0.05 -0.03 0.05 -0.04 1.64 1.67 2cyuA16 LEU 9 HG 0.23 0.00 0.04 -0.04 1.64 1.88 2cyuA16 LEU 9 HD13 0.06 -0.00 0.03 -0.04 0.93 0.98 2cyuA16 LEU 9 HD23 0.10 -0.00 -0.05 -0.04 0.89 0.90 2cyuA16 LEU 10 H 0.01 0.44 -0.27 -0.55 8.37 8.00 2cyuA16 LEU 10 HA 0.07 -0.01 0.44 -0.75 4.35 4.10 2cyuA16 LEU 10 HB2 0.02 0.05 0.14 -0.04 1.64 1.81 2cyuA16 LEU 10 HB3 0.01 0.06 0.08 -0.04 1.64 1.75 2cyuA16 LEU 10 HG 0.02 -0.04 0.03 -0.04 1.64 1.61 2cyuA16 LEU 10 HD13 0.03 -0.01 0.03 -0.04 0.93 0.94 2cyuA16 LEU 10 HD23 0.05 -0.02 0.04 -0.04 0.89 0.91 2cyuA16 ALA 11 H -0.02 0.38 -0.13 -0.55 8.40 8.08 2cyuA16 ALA 11 HA -0.01 -0.03 0.51 -0.75 4.34 4.06 2cyuA16 ALA 11 HB3 -0.02 -0.01 0.17 -0.04 1.41 1.50 2cyuA16 GLU 12 H -0.11 0.50 -0.39 -0.55 8.60 8.05 2cyuA16 GLU 12 HA -0.12 0.02 0.39 -0.75 4.29 3.83 2cyuA16 GLU 12 HB2 -0.20 -0.10 -0.23 -0.04 2.09 1.51 2cyuA16 GLU 12 HB3 -0.63 -0.02 0.17 -0.04 1.99 1.47 2cyuA16 GLU 12 HG2 -0.25 0.05 -0.16 -0.04 2.34 1.94 2cyuA16 GLU 12 HG3 -0.14 -0.02 -0.03 -0.04 2.34 2.10 2cyuA16 HIS 13 H -0.49 0.43 0.10 -0.55 8.41 7.91 2cyuA16 HIS 13 HA -0.02 0.01 0.37 -0.75 4.63 4.22 2cyuA16 HIS 13 HB2 -0.03 0.01 0.07 -0.04 3.26 3.27 2cyuA16 HIS 13 HB3 -0.05 -0.01 0.01 -0.04 3.20 3.11 2cyuA16 HIS 13 HD2 -0.03 -0.01 -0.03 -0.04 6.97 6.86 2cyuA16 HIS 13 HE1 -0.03 -0.02 0.00 -0.04 7.75 7.66 2cyuA16 ASN 14 H 0.04 0.28 -0.40 -0.55 8.53 7.89 2cyuA16 ASN 14 HA 0.02 -0.02 0.28 -0.75 4.76 4.28 2cyuA16 ASN 14 HB2 0.02 0.07 0.42 -0.04 2.88 3.35 2cyuA16 ASN 14 HB3 0.01 -0.13 0.09 -0.04 2.79 2.72 2cyuA16 ASN 14 HD21 -0.01 -0.17 0.03 -0.04 7.03 6.84 2cyuA16 ASN 14 HD22 -0.02 -0.00 0.08 -0.04 7.74 7.75 2cyuA16 LEU 15 H 0.04 0.26 0.09 -0.55 8.37 8.22 2cyuA16 LEU 15 HA 0.03 0.15 0.76 -0.75 4.35 4.54 2cyuA16 LEU 15 HB2 0.05 -0.05 -0.03 -0.04 1.64 1.57 2cyuA16 LEU 15 HB3 0.06 -0.00 -0.14 -0.04 1.64 1.51 2cyuA16 LEU 15 HG 0.04 0.15 -0.65 -0.04 1.64 1.14 2cyuA16 LEU 15 HD13 -0.02 -0.01 -0.12 -0.04 0.93 0.74 2cyuA16 LEU 15 HD23 0.05 0.00 -0.02 -0.04 0.89 0.89 2cyuA16 ASP 16 H 0.03 0.21 0.07 -0.55 8.40 8.15 2cyuA16 ASP 16 HA 0.02 0.06 0.44 -0.75 4.63 4.39 2cyuA16 ASP 16 HB2 0.02 0.04 0.18 -0.04 2.71 2.90 2cyuA16 ASP 16 HB3 0.01 -0.03 0.08 -0.04 2.70 2.72 2cyuA16 ALA 17 H 0.02 0.23 0.30 -0.55 8.40 8.41 2cyuA16 ALA 17 HA 0.03 0.04 0.31 -0.75 4.34 3.97 2cyuA16 ALA 17 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 2cyuA16 SER 18 H 0.02 -0.06 -1.00 -0.55 8.46 6.86 2cyuA16 SER 18 HA 0.01 0.14 0.54 -0.75 4.49 4.43 2cyuA16 SER 18 HB2 0.01 -0.01 -0.00 -0.04 3.95 3.90 2cyuA16 SER 18 HB3 0.01 0.04 0.14 -0.04 3.93 4.07 2cyuA16 ALA 19 H 0.02 0.56 -0.32 -0.55 8.40 8.11 2cyuA16 ALA 19 HA 0.00 0.14 0.70 -0.75 4.34 4.44 2cyuA16 ALA 19 HB3 0.02 -0.02 0.05 -0.04 1.41 1.42 2cyuA16 ILE 20 H 0.01 0.26 -0.32 -0.55 8.25 7.66 2cyuA16 ILE 20 HA -0.01 0.17 0.73 -0.75 4.18 4.32 2cyuA16 ILE 20 HB 0.02 0.09 -0.00 -0.04 1.89 1.95 2cyuA16 ILE 20 HG12 0.04 -0.03 -0.23 -0.04 1.49 1.23 2cyuA16 ILE 20 HG13 0.06 -0.05 -0.10 -0.04 1.21 1.08 2cyuA16 ILE 20 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.77 2cyuA16 ILE 20 HD13 0.07 0.06 -0.27 -0.04 0.88 0.70 2cyuA16 LYS 21 H -0.01 0.13 0.00 -0.55 8.42 7.99 2cyuA16 LYS 21 HA -0.00 0.22 0.76 -0.75 4.32 4.55 2cyuA16 LYS 21 HB2 -0.01 -0.05 0.11 -0.04 1.87 1.88 2cyuA16 LYS 21 HB3 -0.01 0.04 -0.05 -0.04 1.79 1.73 2cyuA16 LYS 21 HG2 -0.02 -0.03 -0.13 -0.04 1.46 1.24 2cyuA16 LYS 21 HG3 -0.02 0.01 -0.07 -0.04 1.46 1.35 2cyuA16 LYS 21 HD2 -0.01 -0.00 -0.11 -0.04 1.69 1.53 2cyuA16 LYS 21 HD3 -0.01 0.15 -0.64 -0.04 1.68 1.14 2cyuA16 LYS 21 HE2 -0.01 0.03 -0.12 -0.04 2.99 2.85 2cyuA16 LYS 21 HE3 -0.02 0.03 -0.16 -0.04 2.99 2.80 2cyuA16 GLY 22 H 0.00 0.37 -0.05 -0.55 8.43 8.21 2cyuA16 GLY 22 HA2 0.01 -0.15 0.32 -0.51 4.01 3.68 2cyuA16 GLY 22 HA3 0.01 0.33 -0.05 -0.51 4.01 3.78 2cyuA16 THR 23 H 0.00 0.09 0.15 -0.55 8.28 7.98 2cyuA16 THR 23 HA 0.00 0.17 0.42 -0.75 4.39 4.22 2cyuA16 THR 23 HB 0.00 0.11 0.09 -0.04 4.32 4.48 2cyuA16 THR 23 HG23 0.00 -0.04 -0.06 -0.04 1.22 1.09 2cyuA16 GLY 24 H 0.00 0.01 -1.10 -0.55 8.43 6.79 2cyuA16 GLY 24 HA2 0.00 0.15 0.48 -0.51 4.01 4.13 2cyuA16 GLY 24 HA3 0.00 -0.08 0.26 -0.51 4.01 3.68 2cyuA16 VAL 25 H 0.00 0.05 0.15 -0.55 8.24 7.90 2cyuA16 VAL 25 HA 0.00 0.21 0.65 -0.75 4.13 4.24 2cyuA16 VAL 25 HB 0.00 0.03 0.03 -0.04 2.12 2.14 2cyuA16 VAL 25 HG13 0.00 0.02 -0.12 -0.04 0.97 0.83 2cyuA16 VAL 25 HG23 0.00 -0.00 -0.03 -0.04 0.95 0.88 2cyuA16 GLY 26 H 0.00 0.22 0.10 -0.55 8.43 8.21 2cyuA16 GLY 26 HA2 0.00 0.05 0.32 -0.51 4.01 3.88 2cyuA16 GLY 26 HA3 0.00 0.07 0.33 -0.51 4.01 3.90 2cyuA16 GLY 27 H 0.00 -0.18 -1.12 -0.55 8.43 6.59 2cyuA16 GLY 27 HA2 0.00 0.17 0.21 -0.51 4.01 3.89 2cyuA16 GLY 27 HA3 0.00 0.12 0.57 -0.51 4.01 4.20 2cyuA16 ARG 28 H 0.00 -0.10 -0.03 -0.55 8.46 7.78 2cyuA16 ARG 28 HA 0.00 0.19 0.52 -0.75 4.34 4.30 2cyuA16 ARG 28 HB2 0.00 0.20 0.19 -0.04 1.90 2.25 2cyuA16 ARG 28 HB3 0.00 -0.22 0.29 -0.04 1.80 1.84 2cyuA16 ARG 28 HG2 0.00 0.01 0.10 -0.04 1.67 1.75 2cyuA16 ARG 28 HG3 0.01 0.02 0.11 -0.04 1.67 1.76 2cyuA16 ARG 28 HD2 0.00 0.04 0.01 -0.04 3.22 3.24 2cyuA16 ARG 28 HD3 0.00 0.05 0.01 -0.04 3.22 3.24 2cyuA16 LEU 29 H 0.01 0.22 0.19 -0.55 8.37 8.24 2cyuA16 LEU 29 HA 0.01 -0.01 0.49 -0.75 4.35 4.08 2cyuA16 LEU 29 HB2 0.01 0.28 -0.12 -0.04 1.64 1.77 2cyuA16 LEU 29 HB3 0.01 -0.02 -0.09 -0.04 1.64 1.49 2cyuA16 LEU 29 HG 0.01 -0.06 -0.16 -0.04 1.64 1.39 2cyuA16 LEU 29 HD13 0.02 -0.02 0.09 -0.04 0.93 0.97 2cyuA16 LEU 29 HD23 0.02 0.02 -0.05 -0.04 0.89 0.83 2cyuA16 THR 30 H 0.01 0.24 0.18 -0.55 8.28 8.17 2cyuA16 THR 30 HA 0.01 0.20 0.68 -0.75 4.39 4.52 2cyuA16 THR 30 HB 0.01 -0.07 0.04 -0.04 4.32 4.25 2cyuA16 THR 30 HG23 0.01 0.04 -0.11 -0.04 1.22 1.11 2cyuA16 ARG 31 H 0.01 0.26 0.16 -0.55 8.46 8.33 2cyuA16 ARG 31 HA 0.02 0.09 0.43 -0.75 4.34 4.12 2cyuA16 ARG 31 HB2 0.01 0.04 0.13 -0.04 1.90 2.04 2cyuA16 ARG 31 HB3 0.01 0.04 0.05 -0.04 1.80 1.86 2cyuA16 ARG 31 HG2 0.02 0.01 -0.07 -0.04 1.67 1.59 2cyuA16 ARG 31 HG3 0.02 -0.01 0.05 -0.04 1.67 1.69 2cyuA16 ARG 31 HD2 0.01 0.02 -0.02 -0.04 3.22 3.20 2cyuA16 ARG 31 HD3 0.01 0.03 -0.02 -0.04 3.22 3.20 2cyuA16 GLU 32 H 0.01 0.04 -0.30 -0.55 8.60 7.80 2cyuA16 GLU 32 HA 0.01 0.11 0.34 -0.75 4.29 4.00 2cyuA16 GLU 32 HB2 0.01 0.00 0.07 -0.04 2.09 2.12 2cyuA16 GLU 32 HB3 0.01 -0.02 -0.04 -0.04 1.99 1.90 2cyuA16 GLU 32 HG2 0.01 0.03 -0.06 -0.04 2.34 2.28 2cyuA16 GLU 32 HG3 0.01 0.02 0.07 -0.04 2.34 2.40 2cyuA16 ASP 33 H 0.02 0.18 -0.43 -0.55 8.40 7.62 2cyuA16 ASP 33 HA 0.02 0.21 0.70 -0.75 4.63 4.80 2cyuA16 ASP 33 HB2 0.01 -0.00 0.04 -0.04 2.71 2.71 2cyuA16 ASP 33 HB3 0.02 -0.07 0.13 -0.04 2.70 2.74 2cyuA16 VAL 34 H 0.03 0.17 0.07 -0.55 8.24 7.96 2cyuA16 VAL 34 HA 0.07 0.07 0.29 -0.75 4.13 3.81 2cyuA16 VAL 34 HB 0.03 0.01 0.03 -0.04 2.12 2.15 2cyuA16 VAL 34 HG13 0.05 0.01 0.00 -0.04 0.97 0.99 2cyuA16 VAL 34 HG23 0.04 0.02 0.08 -0.04 0.95 1.04 2cyuA16 GLU 35 H 0.03 0.12 -0.91 -0.55 8.60 7.29 2cyuA16 GLU 35 HA -0.00 0.03 0.57 -0.75 4.29 4.14 2cyuA16 GLU 35 HB2 0.01 0.07 0.02 -0.04 2.09 2.15 2cyuA16 GLU 35 HB3 0.01 -0.02 -0.07 -0.04 1.99 1.87 2cyuA16 GLU 35 HG2 0.02 -0.03 -0.05 -0.04 2.34 2.24 2cyuA16 GLU 35 HG3 0.02 0.03 -0.02 -0.04 2.34 2.32 2cyuA16 LYS 36 H 0.03 0.20 -0.09 -0.55 8.42 8.01 2cyuA16 LYS 36 HA 0.02 -0.03 0.25 -0.75 4.32 3.81 2cyuA16 LYS 36 HB2 0.02 -0.03 0.24 -0.04 1.87 2.07 2cyuA16 LYS 36 HB3 0.02 -0.02 0.03 -0.04 1.79 1.77 2cyuA16 LYS 36 HG2 0.01 -0.05 0.08 -0.04 1.46 1.46 2cyuA16 LYS 36 HG3 0.01 0.05 0.19 -0.04 1.46 1.67 2cyuA16 LYS 36 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 2cyuA16 LYS 36 HD3 0.00 -0.03 0.03 -0.04 1.68 1.64 2cyuA16 LYS 36 HE2 0.00 -0.06 0.00 -0.04 2.99 2.90 2cyuA16 LYS 36 HE3 0.00 -0.01 0.02 -0.04 2.99 2.97 2cyuA16 HIS 37 H 0.11 0.33 -0.65 -0.55 8.41 7.64 2cyuA16 HIS 37 HA -0.02 -0.00 0.37 -0.75 4.63 4.22 2cyuA16 HIS 37 HB2 -0.02 -0.10 -0.05 -0.04 3.26 3.05 2cyuA16 HIS 37 HB3 -0.03 0.02 0.03 -0.04 3.20 3.17 2cyuA16 HIS 37 HD2 -0.02 -0.07 -0.08 -0.04 6.97 6.76 2cyuA16 HIS 37 HE1 -0.02 -0.02 -0.05 -0.04 7.75 7.62 2cyuA16 LEU 38 H -0.03 0.13 -0.12 -0.55 8.37 7.80 2cyuA16 LEU 38 HA -0.18 0.05 0.44 -0.75 4.35 3.90 2cyuA16 LEU 38 HB2 -0.13 -0.06 0.30 -0.04 1.64 1.71 2cyuA16 LEU 38 HB3 -0.21 -0.04 0.19 -0.04 1.64 1.53 2cyuA16 LEU 38 HG -0.39 -0.03 0.07 -0.04 1.64 1.25 2cyuA16 LEU 38 HD13 -0.44 -0.01 0.05 -0.04 0.93 0.49 2cyuA16 LEU 38 HD23 -0.50 -0.00 -0.01 -0.04 0.89 0.35 2cyuA16 ALA 39 H -0.06 -0.10 0.12 -0.55 8.40 7.81 2cyuA16 ALA 39 HA -0.01 -0.14 0.29 -0.75 4.34 3.72 2cyuA16 ALA 39 HB3 0.00 0.02 -0.15 -0.04 1.41 1.25 2cyuA16 LYS 40 H -0.00 -0.00 0.07 -0.55 8.42 7.94 2cyuA16 LYS 40 HA -0.01 0.01 0.20 -0.75 4.32 3.77 2cyuA16 LYS 40 HB2 0.00 -0.07 0.10 -0.04 1.87 1.86 2cyuA16 LYS 40 HB3 0.00 0.07 0.10 -0.04 1.79 1.93 2cyuA16 LYS 40 HG2 0.00 0.04 0.06 -0.04 1.46 1.52 2cyuA16 LYS 40 HG3 -0.00 -0.02 0.05 -0.04 1.46 1.44 2cyuA16 LYS 40 HD2 0.00 -0.04 0.03 -0.04 1.69 1.64 2cyuA16 LYS 40 HD3 0.00 0.02 0.03 -0.04 1.68 1.69 2cyuA16 LYS 40 HE2 0.00 -0.02 0.02 -0.04 2.99 2.94 2cyuA16 LYS 40 HE3 0.00 0.02 0.02 -0.04 2.99 2.99