============================================================================= 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. TYR 12 0.840 -7.648 -6.554 16.416 -99.200 -91.000 HIS 13 0.900 -5.907 2.709 20.912 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3f86A1 ARG 1 H 0.00 0.00 0.04 -0.55 8.46 7.95 3f86A1 ARG 1 HA 0.00 0.08 0.08 -0.75 4.34 3.75 3f86A1 ARG 1 HB2 0.00 -0.04 -0.03 -0.04 1.90 1.79 3f86A1 ARG 1 HB3 0.00 -0.10 0.10 -0.04 1.80 1.75 3f86A1 ARG 1 HG2 0.00 0.04 0.04 -0.04 1.67 1.72 3f86A1 ARG 1 HG3 0.00 0.04 0.02 -0.04 1.67 1.70 3f86A1 ARG 1 HD2 0.00 -0.00 -0.00 -0.04 3.22 3.18 3f86A1 ARG 1 HD3 0.00 -0.02 0.02 -0.04 3.22 3.18 3f86A1 LYS 3 H 0.00 0.16 0.11 -0.55 8.42 8.14 3f86A1 LYS 3 HA 0.00 -0.01 0.36 -0.75 4.32 3.92 3f86A1 LYS 3 HB2 0.00 0.05 0.09 -0.04 1.87 1.97 3f86A1 LYS 3 HB3 0.00 -0.03 -0.00 -0.04 1.79 1.72 3f86A1 LYS 3 HG2 0.00 0.04 -0.05 -0.04 1.46 1.42 3f86A1 LYS 3 HG3 0.00 -0.00 -0.30 -0.04 1.46 1.12 3f86A1 LYS 3 HD2 0.01 -0.09 -0.01 -0.04 1.69 1.56 3f86A1 LYS 3 HD3 0.00 0.02 0.02 -0.04 1.68 1.69 3f86A1 LYS 3 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 3f86A1 LYS 3 HE3 0.00 0.03 -0.03 -0.04 2.99 2.96 3f86A1 GLN 4 H 0.00 0.11 -1.16 -0.55 8.47 6.88 3f86A1 GLN 4 HA 0.00 0.09 0.26 -0.75 4.36 3.96 3f86A1 GLN 4 HB2 0.00 0.12 0.07 -0.04 2.15 2.30 3f86A1 GLN 4 HB3 0.00 0.04 0.11 -0.04 2.02 2.14 3f86A1 GLN 4 HG2 0.00 -0.01 -0.01 -0.04 2.40 2.35 3f86A1 GLN 4 HG3 0.00 0.05 -0.01 -0.04 2.39 2.40 3f86A1 GLN 4 HE21 0.00 0.04 -0.09 -0.04 6.97 6.88 3f86A1 GLN 4 HE22 0.00 0.00 -0.06 -0.04 7.69 7.59 3f86A1 GLU 6 H 0.00 0.12 -0.02 -0.55 8.60 8.16 3f86A1 GLU 6 HA 0.01 -0.03 0.31 -0.75 4.29 3.83 3f86A1 GLU 6 HB2 0.01 0.08 0.16 -0.04 2.09 2.29 3f86A1 GLU 6 HB3 0.01 -0.01 -0.05 -0.04 1.99 1.90 3f86A1 GLU 6 HG2 0.01 -0.00 0.08 -0.04 2.34 2.38 3f86A1 GLU 6 HG3 0.00 -0.02 0.08 -0.04 2.34 2.37 3f86A1 ASP 7 H 0.01 0.62 -0.94 -0.55 8.40 7.54 3f86A1 ASP 7 HA 0.01 0.04 0.40 -0.75 4.63 4.33 3f86A1 ASP 7 HB2 0.01 0.09 0.17 -0.04 2.71 2.94 3f86A1 ASP 7 HB3 0.01 -0.03 0.01 -0.04 2.70 2.65 3f86A1 LYS 8 H 0.01 0.38 0.33 -0.55 8.42 8.58 3f86A1 LYS 8 HA 0.01 0.06 0.25 -0.75 4.32 3.88 3f86A1 LYS 8 HB2 0.01 0.15 0.15 -0.04 1.87 2.13 3f86A1 LYS 8 HB3 0.00 -0.00 0.10 -0.04 1.79 1.86 3f86A1 LYS 8 HG2 0.00 0.01 0.05 -0.04 1.46 1.49 3f86A1 LYS 8 HG3 0.00 -0.04 0.11 -0.04 1.46 1.49 3f86A1 LYS 8 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 3f86A1 LYS 8 HD3 0.01 0.01 0.04 -0.04 1.68 1.70 3f86A1 LYS 8 HE2 0.01 0.01 0.04 -0.04 2.99 3.01 3f86A1 LYS 8 HE3 0.01 -0.04 0.07 -0.04 2.99 2.98 3f86A1 GLU 10 H 0.01 0.70 0.12 -0.55 8.60 8.88 3f86A1 GLU 10 HA 0.03 -0.11 0.34 -0.75 4.29 3.80 3f86A1 GLU 10 HB2 0.02 0.15 0.19 -0.04 2.09 2.41 3f86A1 GLU 10 HB3 0.03 -0.07 -0.10 -0.04 1.99 1.81 3f86A1 GLU 10 HG2 0.02 0.06 0.10 -0.04 2.34 2.48 3f86A1 GLU 10 HG3 0.02 -0.04 0.01 -0.04 2.34 2.29 3f86A1 GLU 11 H 0.02 0.48 -1.34 -0.55 8.60 7.21 3f86A1 GLU 11 HA 0.03 0.04 0.29 -0.75 4.29 3.90 3f86A1 GLU 11 HB2 0.02 0.08 0.08 -0.04 2.09 2.23 3f86A1 GLU 11 HB3 0.02 0.17 0.21 -0.04 1.99 2.35 3f86A1 GLU 11 HG2 0.03 -0.05 0.13 -0.04 2.34 2.40 3f86A1 GLU 11 HG3 0.02 -0.02 0.07 -0.04 2.34 2.37 3f86A1 LEU 13 H -0.01 0.16 -0.02 -0.55 8.37 7.94 3f86A1 LEU 13 HA -0.15 -0.05 0.31 -0.75 4.35 3.70 3f86A1 LEU 13 HB2 0.00 -0.03 0.11 -0.04 1.64 1.69 3f86A1 LEU 13 HB3 0.07 0.19 0.04 -0.04 1.64 1.89 3f86A1 LEU 13 HG 0.19 -0.01 -0.05 -0.04 1.64 1.72 3f86A1 LEU 13 HD13 -0.16 -0.01 0.06 -0.04 0.93 0.78 3f86A1 LEU 13 HD23 0.07 -0.00 0.04 -0.04 0.89 0.95 3f86A1 SER 14 H 0.06 0.49 -1.42 -0.55 8.46 7.03 3f86A1 SER 14 HA 0.28 -0.00 0.38 -0.75 4.49 4.40 3f86A1 SER 14 HB2 0.10 0.01 0.09 -0.04 3.95 4.11 3f86A1 SER 14 HB3 0.07 0.15 0.25 -0.04 3.93 4.37 3f86A1 LYS 15 H 0.06 0.69 0.31 -0.55 8.42 8.93 3f86A1 LYS 15 HA 0.15 0.05 0.39 -0.75 4.32 4.16 3f86A1 LYS 15 HB2 0.03 0.04 0.11 -0.04 1.87 2.01 3f86A1 LYS 15 HB3 0.03 -0.02 0.12 -0.04 1.79 1.88 3f86A1 LYS 15 HG2 0.11 -0.03 0.05 -0.04 1.46 1.55 3f86A1 LYS 15 HG3 0.06 0.14 0.12 -0.04 1.46 1.74 3f86A1 LYS 15 HD2 0.03 -0.00 0.06 -0.04 1.69 1.73 3f86A1 LYS 15 HD3 0.04 -0.02 0.05 -0.04 1.68 1.71 3f86A1 LYS 15 HE2 0.03 0.00 0.06 -0.04 2.99 3.04 3f86A1 LYS 15 HE3 0.03 -0.01 0.04 -0.04 2.99 3.00 3f86A1 TYR 17 H -0.13 0.72 0.23 -0.55 8.29 8.55 3f86A1 TYR 17 HA 0.03 -0.10 0.32 -0.75 4.56 4.05 3f86A1 TYR 17 HB2 0.03 0.13 0.16 -0.04 3.06 3.35 3f86A1 TYR 17 HB3 0.03 -0.08 -0.04 -0.04 2.98 2.86 3f86A1 TYR 17 HD2 0.01 -0.04 -0.03 -0.04 7.15 7.06 3f86A1 TYR 17 HE2 0.01 -0.03 -0.01 -0.04 6.85 6.77 3f86A1 HIS 18 H 0.22 0.53 -1.31 -0.55 8.41 7.31 3f86A1 HIS 18 HA 0.06 0.05 0.28 -0.75 4.63 4.26 3f86A1 HIS 18 HB2 0.05 0.06 0.06 -0.04 3.26 3.40 3f86A1 HIS 18 HB3 0.04 0.14 0.21 -0.04 3.20 3.55 3f86A1 HIS 18 HD2 0.02 -0.08 0.13 -0.04 6.97 7.00 3f86A1 HIS 18 HE1 0.01 -0.00 0.03 -0.04 7.75 7.74 3f86A1 GLU 20 H 0.04 0.17 -0.02 -0.55 8.60 8.24 3f86A1 GLU 20 HA 0.03 -0.06 0.33 -0.75 4.29 3.84 3f86A1 GLU 20 HB2 0.08 -0.03 0.10 -0.04 2.09 2.20 3f86A1 GLU 20 HB3 0.11 0.10 -0.10 -0.04 1.99 2.06 3f86A1 GLU 20 HG2 0.05 -0.04 0.06 -0.04 2.34 2.37 3f86A1 GLU 20 HG3 0.03 -0.02 0.06 -0.04 2.34 2.37 3f86A1 ASN 21 H 0.10 0.47 -1.51 -0.55 8.53 7.05 3f86A1 ASN 21 HA 0.06 0.01 0.48 -0.75 4.76 4.56 3f86A1 ASN 21 HB2 0.11 0.11 0.13 -0.04 2.88 3.20 3f86A1 ASN 21 HB3 0.18 0.11 0.21 -0.04 2.79 3.25 3f86A1 ASN 21 HD21 0.12 0.02 -0.05 -0.04 7.03 7.09 3f86A1 ASN 21 HD22 0.04 -0.03 -0.04 -0.04 7.74 7.68 3f86A1 GLU 22 H 0.06 0.59 0.30 -0.55 8.60 9.00 3f86A1 GLU 22 HA 0.04 0.07 0.33 -0.75 4.29 3.97 3f86A1 GLU 22 HB2 -0.02 0.09 0.14 -0.04 2.09 2.26 3f86A1 GLU 22 HB3 -0.04 0.01 0.08 -0.04 1.99 2.00 3f86A1 GLU 22 HG2 -0.05 0.01 0.05 -0.04 2.34 2.31 3f86A1 GLU 22 HG3 -0.01 -0.02 0.09 -0.04 2.34 2.35 3f86A1 ALA 24 H 0.03 0.77 0.16 -0.55 8.40 8.80 3f86A1 ALA 24 HA 0.02 -0.10 0.32 -0.75 4.34 3.82 3f86A1 ALA 24 HB3 0.03 0.04 0.10 -0.04 1.41 1.53 3f86A1 ARG 25 H 0.02 0.52 -1.34 -0.55 8.46 7.11 3f86A1 ARG 25 HA 0.01 0.03 0.18 -0.75 4.34 3.81 3f86A1 ARG 25 HB2 0.03 0.12 0.10 -0.04 1.90 2.10 3f86A1 ARG 25 HB3 0.02 0.15 0.21 -0.04 1.80 2.15 3f86A1 ARG 25 HG2 0.01 -0.05 0.12 -0.04 1.67 1.72 3f86A1 ARG 25 HG3 0.02 -0.02 0.05 -0.04 1.67 1.68 3f86A1 ARG 25 HD2 0.02 0.01 0.06 -0.04 3.22 3.28 3f86A1 ARG 25 HD3 0.02 -0.02 0.03 -0.04 3.22 3.21 3f86A1 LYS 27 H 0.01 0.17 -0.06 -0.55 8.42 7.98 3f86A1 LYS 27 HA 0.00 -0.06 0.33 -0.75 4.32 3.84 3f86A1 LYS 27 HB2 0.01 -0.03 0.10 -0.04 1.87 1.90 3f86A1 LYS 27 HB3 0.01 0.12 0.03 -0.04 1.79 1.91 3f86A1 LYS 27 HG2 0.01 -0.02 -0.02 -0.04 1.46 1.39 3f86A1 LYS 27 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 3f86A1 LYS 27 HD2 0.01 -0.00 0.02 -0.04 1.69 1.67 3f86A1 LYS 27 HD3 0.01 0.01 -0.06 -0.04 1.68 1.60 3f86A1 LYS 27 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 3f86A1 LYS 27 HE3 0.01 -0.01 0.00 -0.04 2.99 2.94 3f86A1 LYS 28 H 0.01 0.64 -0.77 -0.55 8.42 7.75 3f86A1 LYS 28 HA 0.01 0.02 0.44 -0.75 4.32 4.03 3f86A1 LYS 28 HB2 0.01 0.03 0.07 -0.04 1.87 1.94 3f86A1 LYS 28 HB3 0.01 0.13 0.17 -0.04 1.79 2.06 3f86A1 LYS 28 HG2 0.01 -0.00 -0.13 -0.04 1.46 1.29 3f86A1 LYS 28 HG3 0.01 -0.03 -0.01 -0.04 1.46 1.39 3f86A1 LYS 28 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.62 3f86A1 LYS 28 HD3 0.01 0.01 -0.07 -0.04 1.68 1.59 3f86A1 LYS 28 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.90 3f86A1 LYS 28 HE3 0.00 0.01 -0.06 -0.04 2.99 2.90 3f86A1 LEU 29 H 0.01 0.57 0.30 -0.55 8.37 8.70 3f86A1 LEU 29 HA 0.00 0.07 0.20 -0.75 4.35 3.87 3f86A1 LEU 29 HB2 0.01 0.04 0.11 -0.04 1.64 1.75 3f86A1 LEU 29 HB3 0.00 0.02 0.05 -0.04 1.64 1.67 3f86A1 LEU 29 HG 0.00 -0.01 0.07 -0.04 1.64 1.66 3f86A1 LEU 29 HD13 0.00 0.00 0.06 -0.04 0.93 0.95 3f86A1 LEU 29 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 3f86A1 GLY 31 H 0.00 0.68 0.17 -0.55 8.43 8.74 3f86A1 GLY 31 HA2 0.00 -0.14 0.33 -0.51 4.01 3.70 3f86A1 GLY 31 HA3 0.00 -0.04 0.24 -0.51 4.01 3.71 3f86A1 GLU 32 H 0.00 0.44 -1.13 -0.55 8.60 7.36 3f86A1 GLU 32 HA 0.00 0.13 0.73 -0.75 4.29 4.39 3f86A1 GLU 32 HB2 0.00 0.11 0.15 -0.04 2.09 2.31 3f86A1 GLU 32 HB3 0.00 -0.09 0.09 -0.04 1.99 1.95 3f86A1 GLU 32 HG2 0.00 -0.05 -0.06 -0.04 2.34 2.19 3f86A1 GLU 32 HG3 0.00 0.13 -0.36 -0.04 2.34 2.08