============================================================================= 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 6.465 -7.273 2.428 -99.200 -91.000 HIS 36 0.900 -2.266 -9.474 3.220 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cyuA4 LEU 2 H 0.00 0.04 0.08 -0.55 8.37 7.95 2cyuA4 LEU 2 HA 0.00 -0.02 0.16 -0.75 4.35 3.74 2cyuA4 LEU 2 HB2 0.00 0.01 -0.02 -0.04 1.64 1.59 2cyuA4 LEU 2 HB3 0.00 -0.16 0.11 -0.04 1.64 1.55 2cyuA4 LEU 2 HG 0.00 0.04 0.04 -0.04 1.64 1.67 2cyuA4 LEU 2 HD13 -0.00 0.00 0.01 -0.04 0.93 0.90 2cyuA4 LEU 2 HD23 -0.00 0.01 0.04 -0.04 0.89 0.89 2cyuA4 SER 3 H 0.00 0.01 0.09 -0.55 8.46 8.02 2cyuA4 SER 3 HA 0.00 0.09 0.46 -0.75 4.49 4.29 2cyuA4 SER 3 HB2 0.00 0.06 0.21 -0.04 3.95 4.19 2cyuA4 SER 3 HB3 0.00 0.02 -0.39 -0.04 3.93 3.52 2cyuA4 PRO 4 HA 0.00 0.12 0.45 -0.51 4.44 4.51 2cyuA4 PRO 4 HB2 0.00 0.06 0.07 -0.04 2.28 2.36 2cyuA4 PRO 4 HB3 0.00 0.09 0.16 -0.04 2.02 2.23 2cyuA4 PRO 4 HG2 0.00 0.08 0.06 -0.04 2.03 2.13 2cyuA4 PRO 4 HG3 0.00 0.11 0.08 -0.04 2.03 2.19 2cyuA4 PRO 4 HD2 0.00 -0.09 0.22 -0.04 3.68 3.77 2cyuA4 PRO 4 HD3 0.00 0.23 0.13 -0.04 3.65 3.97 2cyuA4 ALA 5 H 0.00 -0.04 -1.00 -0.55 8.40 6.82 2cyuA4 ALA 5 HA -0.00 0.09 0.34 -0.75 4.34 4.01 2cyuA4 ALA 5 HB3 0.00 0.03 0.03 -0.04 1.41 1.43 2cyuA4 ILE 6 H 0.01 0.31 -0.49 -0.55 8.25 7.53 2cyuA4 ILE 6 HA 0.01 0.05 0.47 -0.75 4.18 3.96 2cyuA4 ILE 6 HB 0.01 0.04 0.09 -0.04 1.89 1.99 2cyuA4 ILE 6 HG12 0.02 -0.01 -0.11 -0.04 1.49 1.35 2cyuA4 ILE 6 HG13 0.03 0.00 0.05 -0.04 1.21 1.25 2cyuA4 ILE 6 HG23 0.01 0.01 -0.03 -0.04 0.93 0.87 2cyuA4 ILE 6 HD13 0.02 0.00 -0.08 -0.04 0.88 0.78 2cyuA4 ARG 7 H 0.00 0.43 -0.16 -0.55 8.46 8.19 2cyuA4 ARG 7 HA 0.00 0.01 0.35 -0.75 4.34 3.95 2cyuA4 ARG 7 HB2 -0.00 0.09 0.10 -0.04 1.90 2.05 2cyuA4 ARG 7 HB3 -0.00 0.01 0.07 -0.04 1.80 1.84 2cyuA4 ARG 7 HG2 0.00 -0.02 0.08 -0.04 1.67 1.70 2cyuA4 ARG 7 HG3 0.00 -0.05 0.20 -0.04 1.67 1.78 2cyuA4 ARG 7 HD2 0.00 -0.03 0.08 -0.04 3.22 3.23 2cyuA4 ARG 7 HD3 0.00 0.01 0.09 -0.04 3.22 3.28 2cyuA4 ARG 8 H -0.01 0.19 -0.60 -0.55 8.46 7.49 2cyuA4 ARG 8 HA -0.03 0.08 0.43 -0.75 4.34 4.07 2cyuA4 ARG 8 HB2 -0.02 0.08 0.22 -0.04 1.90 2.13 2cyuA4 ARG 8 HB3 -0.03 0.01 0.04 -0.04 1.80 1.78 2cyuA4 ARG 8 HG2 -0.01 -0.03 0.06 -0.04 1.67 1.64 2cyuA4 ARG 8 HG3 -0.01 -0.02 0.05 -0.04 1.67 1.65 2cyuA4 ARG 8 HD2 -0.02 0.04 -0.01 -0.04 3.22 3.19 2cyuA4 ARG 8 HD3 -0.01 -0.03 -0.14 -0.04 3.22 3.00 2cyuA4 LEU 9 H -0.01 0.31 0.09 -0.55 8.37 8.21 2cyuA4 LEU 9 HA -0.14 0.02 0.39 -0.75 4.35 3.87 2cyuA4 LEU 9 HB2 0.02 0.01 0.18 -0.04 1.64 1.81 2cyuA4 LEU 9 HB3 0.06 0.01 0.07 -0.04 1.64 1.74 2cyuA4 LEU 9 HG 0.24 -0.00 0.05 -0.04 1.64 1.89 2cyuA4 LEU 9 HD13 0.06 0.00 0.02 -0.04 0.93 0.97 2cyuA4 LEU 9 HD23 0.11 -0.00 -0.03 -0.04 0.89 0.93 2cyuA4 LEU 10 H 0.02 0.74 -0.13 -0.55 8.37 8.45 2cyuA4 LEU 10 HA 0.07 -0.00 0.36 -0.75 4.35 4.02 2cyuA4 LEU 10 HB2 0.03 0.03 0.04 -0.04 1.64 1.70 2cyuA4 LEU 10 HB3 0.02 0.04 0.07 -0.04 1.64 1.72 2cyuA4 LEU 10 HG 0.02 -0.07 -0.01 -0.04 1.64 1.55 2cyuA4 LEU 10 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 2cyuA4 LEU 10 HD23 0.04 -0.02 -0.01 -0.04 0.89 0.87 2cyuA4 ALA 11 H -0.01 0.47 -0.17 -0.55 8.40 8.14 2cyuA4 ALA 11 HA -0.00 -0.03 0.50 -0.75 4.34 4.05 2cyuA4 ALA 11 HB3 -0.01 -0.01 0.13 -0.04 1.41 1.48 2cyuA4 GLU 12 H -0.09 0.53 -0.26 -0.55 8.60 8.24 2cyuA4 GLU 12 HA -0.11 -0.02 0.38 -0.75 4.29 3.79 2cyuA4 GLU 12 HB2 -0.19 -0.01 -0.06 -0.04 2.09 1.79 2cyuA4 GLU 12 HB3 -0.58 -0.06 0.24 -0.04 1.99 1.56 2cyuA4 GLU 12 HG2 -0.30 0.04 -0.16 -0.04 2.34 1.88 2cyuA4 GLU 12 HG3 -0.15 -0.03 -0.01 -0.04 2.34 2.11 2cyuA4 HIS 13 H -0.45 0.37 0.07 -0.55 8.41 7.86 2cyuA4 HIS 13 HA -0.02 0.00 0.37 -0.75 4.63 4.23 2cyuA4 HIS 13 HB2 -0.02 0.02 0.03 -0.04 3.26 3.25 2cyuA4 HIS 13 HB3 -0.03 -0.01 0.02 -0.04 3.20 3.13 2cyuA4 HIS 13 HD2 -0.03 0.03 -0.03 -0.04 6.97 6.89 2cyuA4 HIS 13 HE1 -0.03 -0.02 0.00 -0.04 7.75 7.66 2cyuA4 ASN 14 H 0.04 0.23 -0.51 -0.55 8.53 7.75 2cyuA4 ASN 14 HA 0.02 -0.03 0.28 -0.75 4.76 4.28 2cyuA4 ASN 14 HB2 0.01 0.14 -0.28 -0.04 2.88 2.71 2cyuA4 ASN 14 HB3 0.03 0.05 0.45 -0.04 2.79 3.28 2cyuA4 ASN 14 HD21 0.00 0.17 0.05 -0.04 7.03 7.21 2cyuA4 ASN 14 HD22 0.01 -0.10 0.00 -0.04 7.74 7.60 2cyuA4 LEU 15 H 0.05 0.30 0.07 -0.55 8.37 8.24 2cyuA4 LEU 15 HA 0.04 0.13 0.77 -0.75 4.35 4.53 2cyuA4 LEU 15 HB2 0.06 -0.04 -0.02 -0.04 1.64 1.59 2cyuA4 LEU 15 HB3 0.06 0.01 -0.11 -0.04 1.64 1.56 2cyuA4 LEU 15 HG 0.05 0.13 -0.63 -0.04 1.64 1.15 2cyuA4 LEU 15 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.81 2cyuA4 LEU 15 HD23 0.06 0.00 0.01 -0.04 0.89 0.92 2cyuA4 ASP 16 H 0.03 0.20 0.07 -0.55 8.40 8.15 2cyuA4 ASP 16 HA 0.02 0.05 0.41 -0.75 4.63 4.36 2cyuA4 ASP 16 HB2 0.01 -0.06 0.06 -0.04 2.71 2.68 2cyuA4 ASP 16 HB3 0.01 0.10 0.12 -0.04 2.70 2.89 2cyuA4 ALA 17 H 0.02 0.18 0.21 -0.55 8.40 8.26 2cyuA4 ALA 17 HA 0.02 0.09 0.26 -0.75 4.34 3.97 2cyuA4 ALA 17 HB3 0.01 0.00 0.07 -0.04 1.41 1.45 2cyuA4 SER 18 H 0.01 -0.05 -0.95 -0.55 8.46 6.93 2cyuA4 SER 18 HA 0.01 0.06 0.40 -0.75 4.49 4.20 2cyuA4 SER 18 HB2 0.01 0.05 0.04 -0.04 3.95 4.01 2cyuA4 SER 18 HB3 0.01 -0.03 0.01 -0.04 3.93 3.87 2cyuA4 ALA 19 H 0.02 0.98 -0.20 -0.55 8.40 8.65 2cyuA4 ALA 19 HA 0.01 0.07 0.43 -0.75 4.34 4.10 2cyuA4 ALA 19 HB3 0.03 -0.02 0.06 -0.04 1.41 1.44 2cyuA4 ILE 20 H 0.01 0.12 -1.31 -0.55 8.25 6.52 2cyuA4 ILE 20 HA -0.01 0.15 0.57 -0.75 4.18 4.14 2cyuA4 ILE 20 HB 0.02 -0.01 0.04 -0.04 1.89 1.89 2cyuA4 ILE 20 HG12 0.05 0.20 -0.37 -0.04 1.49 1.33 2cyuA4 ILE 20 HG13 0.03 -0.06 -0.60 -0.04 1.21 0.54 2cyuA4 ILE 20 HG23 0.02 0.01 0.02 -0.04 0.93 0.93 2cyuA4 ILE 20 HD13 0.05 -0.03 -0.09 -0.04 0.88 0.77 2cyuA4 LYS 21 H 0.01 0.17 0.05 -0.55 8.42 8.09 2cyuA4 LYS 21 HA 0.00 0.05 0.45 -0.75 4.32 4.07 2cyuA4 LYS 21 HB2 -0.00 0.25 -0.23 -0.04 1.87 1.85 2cyuA4 LYS 21 HB3 -0.00 -0.02 -0.15 -0.04 1.79 1.58 2cyuA4 LYS 21 HG2 -0.00 -0.14 -0.29 -0.04 1.46 0.98 2cyuA4 LYS 21 HG3 -0.00 0.00 0.05 -0.04 1.46 1.47 2cyuA4 LYS 21 HD2 -0.01 0.08 -0.05 -0.04 1.69 1.67 2cyuA4 LYS 21 HD3 -0.00 0.00 -0.11 -0.04 1.68 1.53 2cyuA4 LYS 21 HE2 -0.00 0.03 -0.04 -0.04 2.99 2.94 2cyuA4 LYS 21 HE3 -0.00 -0.08 -0.06 -0.04 2.99 2.81 2cyuA4 GLY 22 H 0.00 0.19 0.02 -0.55 8.43 8.09 2cyuA4 GLY 22 HA2 0.01 0.08 0.16 -0.51 4.01 3.74 2cyuA4 GLY 22 HA3 0.00 -0.11 0.21 -0.51 4.01 3.60 2cyuA4 THR 23 H 0.00 0.12 -0.07 -0.55 8.28 7.78 2cyuA4 THR 23 HA 0.00 0.04 0.24 -0.75 4.39 3.92 2cyuA4 THR 23 HB 0.00 0.26 -0.17 -0.04 4.32 4.37 2cyuA4 THR 23 HG23 0.00 0.00 -0.01 -0.04 1.22 1.17 2cyuA4 GLY 24 H 0.00 0.49 -1.04 -0.55 8.43 7.33 2cyuA4 GLY 24 HA2 0.00 0.09 0.37 -0.51 4.01 3.97 2cyuA4 GLY 24 HA3 0.00 -0.03 0.35 -0.51 4.01 3.82 2cyuA4 VAL 25 H 0.00 0.10 -0.02 -0.55 8.24 7.77 2cyuA4 VAL 25 HA 0.00 0.21 0.63 -0.75 4.13 4.22 2cyuA4 VAL 25 HB 0.00 -0.03 0.11 -0.04 2.12 2.16 2cyuA4 VAL 25 HG13 0.00 0.02 -0.08 -0.04 0.97 0.88 2cyuA4 VAL 25 HG23 0.00 0.01 -0.03 -0.04 0.95 0.89 2cyuA4 GLY 26 H 0.00 0.39 -0.01 -0.55 8.43 8.27 2cyuA4 GLY 26 HA2 0.00 0.04 0.26 -0.51 4.01 3.81 2cyuA4 GLY 26 HA3 0.00 0.07 0.27 -0.51 4.01 3.84 2cyuA4 GLY 27 H 0.00 -0.16 -1.59 -0.55 8.43 6.13 2cyuA4 GLY 27 HA2 0.00 -0.24 0.18 -0.51 4.01 3.44 2cyuA4 GLY 27 HA3 0.00 0.24 0.72 -0.51 4.01 4.47 2cyuA4 ARG 28 H 0.00 -0.00 -0.09 -0.55 8.46 7.82 2cyuA4 ARG 28 HA 0.00 0.23 0.78 -0.75 4.34 4.60 2cyuA4 ARG 28 HB2 0.00 0.19 -0.11 -0.04 1.90 1.94 2cyuA4 ARG 28 HB3 0.00 -0.28 0.05 -0.04 1.80 1.53 2cyuA4 ARG 28 HG2 0.00 0.00 -0.04 -0.04 1.67 1.59 2cyuA4 ARG 28 HG3 0.01 0.04 -0.02 -0.04 1.67 1.65 2cyuA4 ARG 28 HD2 0.00 0.01 0.04 -0.04 3.22 3.23 2cyuA4 ARG 28 HD3 0.00 0.06 0.12 -0.04 3.22 3.36 2cyuA4 LEU 29 H 0.01 0.20 0.11 -0.55 8.37 8.14 2cyuA4 LEU 29 HA 0.01 0.14 0.67 -0.75 4.35 4.41 2cyuA4 LEU 29 HB2 0.01 0.02 0.06 -0.04 1.64 1.69 2cyuA4 LEU 29 HB3 0.01 -0.01 0.18 -0.04 1.64 1.78 2cyuA4 LEU 29 HG 0.01 -0.03 -0.28 -0.04 1.64 1.31 2cyuA4 LEU 29 HD13 0.02 0.02 0.01 -0.04 0.93 0.93 2cyuA4 LEU 29 HD23 0.02 0.00 -0.03 -0.04 0.89 0.84 2cyuA4 THR 30 H 0.01 0.30 0.33 -0.55 8.28 8.38 2cyuA4 THR 30 HA 0.01 0.16 0.80 -0.75 4.39 4.60 2cyuA4 THR 30 HB 0.01 -0.10 0.11 -0.04 4.32 4.29 2cyuA4 THR 30 HG23 0.01 0.03 -0.03 -0.04 1.22 1.19 2cyuA4 ARG 31 H 0.01 0.22 0.19 -0.55 8.46 8.32 2cyuA4 ARG 31 HA 0.02 0.09 0.43 -0.75 4.34 4.13 2cyuA4 ARG 31 HB2 0.01 0.03 0.13 -0.04 1.90 2.04 2cyuA4 ARG 31 HB3 0.01 0.03 0.07 -0.04 1.80 1.87 2cyuA4 ARG 31 HG2 0.01 0.02 -0.09 -0.04 1.67 1.58 2cyuA4 ARG 31 HG3 0.02 -0.02 0.06 -0.04 1.67 1.69 2cyuA4 ARG 31 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 2cyuA4 ARG 31 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 2cyuA4 GLU 32 H 0.01 0.05 -0.21 -0.55 8.60 7.90 2cyuA4 GLU 32 HA 0.01 0.11 0.36 -0.75 4.29 4.02 2cyuA4 GLU 32 HB2 0.01 -0.01 0.09 -0.04 2.09 2.13 2cyuA4 GLU 32 HB3 0.01 0.01 -0.01 -0.04 1.99 1.96 2cyuA4 GLU 32 HG2 0.01 0.04 -0.03 -0.04 2.34 2.31 2cyuA4 GLU 32 HG3 0.01 0.02 0.09 -0.04 2.34 2.41 2cyuA4 ASP 33 H 0.02 0.18 -0.48 -0.55 8.40 7.57 2cyuA4 ASP 33 HA 0.02 0.19 0.67 -0.75 4.63 4.75 2cyuA4 ASP 33 HB2 0.01 0.02 0.08 -0.04 2.71 2.78 2cyuA4 ASP 33 HB3 0.02 -0.03 0.20 -0.04 2.70 2.84 2cyuA4 VAL 34 H 0.03 0.21 0.07 -0.55 8.24 8.00 2cyuA4 VAL 34 HA 0.06 0.08 0.29 -0.75 4.13 3.81 2cyuA4 VAL 34 HB 0.03 0.01 -0.01 -0.04 2.12 2.11 2cyuA4 VAL 34 HG13 0.04 0.01 0.00 -0.04 0.97 0.99 2cyuA4 VAL 34 HG23 0.03 0.03 0.06 -0.04 0.95 1.03 2cyuA4 GLU 35 H 0.02 0.11 -0.94 -0.55 8.60 7.25 2cyuA4 GLU 35 HA -0.01 -0.02 0.52 -0.75 4.29 4.03 2cyuA4 GLU 35 HB2 0.01 0.06 0.01 -0.04 2.09 2.14 2cyuA4 GLU 35 HB3 0.00 -0.01 -0.07 -0.04 1.99 1.88 2cyuA4 GLU 35 HG2 0.01 -0.06 -0.04 -0.04 2.34 2.21 2cyuA4 GLU 35 HG3 0.02 0.07 -0.01 -0.04 2.34 2.37 2cyuA4 LYS 36 H 0.02 0.22 -0.10 -0.55 8.42 8.01 2cyuA4 LYS 36 HA 0.02 -0.01 0.25 -0.75 4.32 3.82 2cyuA4 LYS 36 HB2 0.02 0.09 0.25 -0.04 1.87 2.19 2cyuA4 LYS 36 HB3 0.03 -0.02 0.10 -0.04 1.79 1.86 2cyuA4 LYS 36 HG2 0.02 0.06 -0.05 -0.04 1.46 1.45 2cyuA4 LYS 36 HG3 0.01 -0.04 0.06 -0.04 1.46 1.45 2cyuA4 LYS 36 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.60 2cyuA4 LYS 36 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 2cyuA4 LYS 36 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 2cyuA4 LYS 36 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 2cyuA4 HIS 37 H 0.11 0.25 -0.71 -0.55 8.41 7.50 2cyuA4 HIS 37 HA -0.02 0.01 0.38 -0.75 4.63 4.25 2cyuA4 HIS 37 HB2 -0.02 -0.07 -0.02 -0.04 3.26 3.12 2cyuA4 HIS 37 HB3 -0.03 0.01 0.07 -0.04 3.20 3.21 2cyuA4 HIS 37 HD2 -0.02 -0.03 -0.04 -0.04 6.97 6.83 2cyuA4 HIS 37 HE1 -0.03 -0.03 -0.05 -0.04 7.75 7.60 2cyuA4 LEU 38 H -0.10 0.19 -0.02 -0.55 8.37 7.89 2cyuA4 LEU 38 HA -0.28 0.05 0.37 -0.75 4.35 3.74 2cyuA4 LEU 38 HB2 -0.15 -0.05 0.30 -0.04 1.64 1.70 2cyuA4 LEU 38 HB3 -0.25 -0.09 0.18 -0.04 1.64 1.44 2cyuA4 LEU 38 HG -0.42 0.02 0.13 -0.04 1.64 1.32 2cyuA4 LEU 38 HD13 -0.42 -0.01 0.03 -0.04 0.93 0.48 2cyuA4 LEU 38 HD23 -0.55 0.00 0.01 -0.04 0.89 0.31 2cyuA4 ALA 39 H -0.07 -0.03 0.11 -0.55 8.40 7.87 2cyuA4 ALA 39 HA -0.02 -0.14 0.27 -0.75 4.34 3.70 2cyuA4 ALA 39 HB3 -0.00 0.04 -0.19 -0.04 1.41 1.21 2cyuA4 LYS 40 H -0.06 -0.01 -0.56 -0.55 8.42 7.24 2cyuA4 LYS 40 HA -0.02 0.06 0.26 -0.75 4.32 3.88 2cyuA4 LYS 40 HB2 -0.01 0.29 -0.37 -0.04 1.87 1.74 2cyuA4 LYS 40 HB3 -0.03 -0.02 -0.04 -0.04 1.79 1.67 2cyuA4 LYS 40 HG2 -0.01 0.01 0.10 -0.04 1.46 1.53 2cyuA4 LYS 40 HG3 -0.00 -0.01 0.03 -0.04 1.46 1.43 2cyuA4 LYS 40 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.64 2cyuA4 LYS 40 HD3 -0.01 -0.04 0.04 -0.04 1.68 1.63 2cyuA4 LYS 40 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 2cyuA4 LYS 40 HE3 -0.00 0.01 0.02 -0.04 2.99 2.97