============================================================================= 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 17 0.840 7.924 9.849 12.057 -99.200 -91.000 HIS 18 0.900 15.175 2.493 12.389 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ij2B1 ARG 1 HA -0.00 -0.01 0.20 -0.75 4.34 3.78 1ij2B1 ARG 1 HB2 -0.00 0.01 0.03 -0.04 1.90 1.90 1ij2B1 ARG 1 HB3 -0.00 0.01 -0.01 -0.04 1.80 1.75 1ij2B1 ARG 1 HG2 -0.00 -0.01 0.06 -0.04 1.67 1.68 1ij2B1 ARG 1 HG3 -0.00 0.02 0.04 -0.04 1.67 1.70 1ij2B1 ARG 1 HD2 -0.00 -0.00 0.01 -0.04 3.22 3.18 1ij2B1 ARG 1 HD3 -0.00 0.03 0.01 -0.04 3.22 3.23 1ij2B1 MET 2 H 0.00 0.28 0.14 -0.55 8.47 8.34 1ij2B1 MET 2 HA 0.00 0.11 0.51 -0.75 4.52 4.39 1ij2B1 MET 2 HB2 0.00 0.06 0.13 -0.04 2.15 2.30 1ij2B1 MET 2 HB3 0.00 -0.00 0.12 -0.04 2.03 2.11 1ij2B1 MET 2 HG2 0.00 -0.01 -0.08 -0.04 2.63 2.50 1ij2B1 MET 2 HG3 0.00 0.00 0.07 -0.04 2.56 2.60 1ij2B1 MET 2 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 1ij2B1 LYS 3 H 0.00 0.18 0.02 -0.55 8.42 8.06 1ij2B1 LYS 3 HA 0.00 0.11 0.48 -0.75 4.32 4.16 1ij2B1 LYS 3 HB2 0.00 0.02 0.10 -0.04 1.87 1.94 1ij2B1 LYS 3 HB3 0.00 0.04 -0.02 -0.04 1.79 1.77 1ij2B1 LYS 3 HG2 0.00 0.02 0.04 -0.04 1.46 1.48 1ij2B1 LYS 3 HG3 0.00 -0.01 0.04 -0.04 1.46 1.46 1ij2B1 LYS 3 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 1ij2B1 LYS 3 HD3 0.00 0.01 0.00 -0.04 1.68 1.65 1ij2B1 LYS 3 HE2 0.00 0.00 0.00 -0.04 2.99 2.96 1ij2B1 LYS 3 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 1ij2B1 GLN 4 H 0.00 0.11 -0.34 -0.55 8.47 7.70 1ij2B1 GLN 4 HA -0.00 0.07 0.43 -0.75 4.36 4.10 1ij2B1 GLN 4 HB2 -0.00 0.08 0.08 -0.04 2.15 2.26 1ij2B1 GLN 4 HB3 -0.00 0.03 -0.01 -0.04 2.02 2.00 1ij2B1 GLN 4 HG2 -0.00 0.03 0.02 -0.04 2.40 2.41 1ij2B1 GLN 4 HG3 -0.00 -0.04 -0.01 -0.04 2.39 2.30 1ij2B1 GLN 4 HE21 -0.00 0.05 0.02 -0.04 6.97 7.00 1ij2B1 GLN 4 HE22 -0.00 -0.05 -0.01 -0.04 7.69 7.58 1ij2B1 LEU 5 H -0.00 0.46 -0.23 -0.55 8.37 8.05 1ij2B1 LEU 5 HA -0.00 0.03 0.43 -0.75 4.35 4.05 1ij2B1 LEU 5 HB2 -0.00 0.15 0.20 -0.04 1.64 1.95 1ij2B1 LEU 5 HB3 -0.00 0.00 -0.05 -0.04 1.64 1.55 1ij2B1 LEU 5 HG -0.00 0.01 0.02 -0.04 1.64 1.62 1ij2B1 LEU 5 HD13 -0.00 -0.02 0.05 -0.04 0.93 0.92 1ij2B1 LEU 5 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.85 1ij2B1 GLU 6 H 0.00 0.54 -0.11 -0.55 8.60 8.48 1ij2B1 GLU 6 HA 0.00 0.01 0.46 -0.75 4.29 4.01 1ij2B1 GLU 6 HB2 0.00 0.09 0.19 -0.04 2.09 2.33 1ij2B1 GLU 6 HB3 0.01 -0.04 0.05 -0.04 1.99 1.97 1ij2B1 GLU 6 HG2 0.00 -0.05 0.06 -0.04 2.34 2.32 1ij2B1 GLU 6 HG3 0.00 0.43 0.16 -0.04 2.34 2.89 1ij2B1 ASP 7 H 0.00 0.55 -0.24 -0.55 8.40 8.16 1ij2B1 ASP 7 HA 0.00 0.01 0.39 -0.75 4.63 4.28 1ij2B1 ASP 7 HB2 -0.00 0.14 0.20 -0.04 2.71 3.01 1ij2B1 ASP 7 HB3 -0.00 -0.04 0.01 -0.04 2.70 2.63 1ij2B1 LYS 8 H -0.00 0.51 -0.07 -0.55 8.42 8.30 1ij2B1 LYS 8 HA -0.01 0.01 0.41 -0.75 4.32 3.99 1ij2B1 LYS 8 HB2 -0.01 0.04 0.13 -0.04 1.87 1.98 1ij2B1 LYS 8 HB3 -0.01 0.07 0.15 -0.04 1.79 1.96 1ij2B1 LYS 8 HG2 -0.01 0.01 0.01 -0.04 1.46 1.42 1ij2B1 LYS 8 HG3 -0.01 -0.02 -0.08 -0.04 1.46 1.30 1ij2B1 LYS 8 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.66 1ij2B1 LYS 8 HD3 -0.01 -0.04 0.10 -0.04 1.68 1.69 1ij2B1 LYS 8 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 1ij2B1 LYS 8 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 1ij2B1 VAL 9 H -0.00 0.69 -0.09 -0.55 8.24 8.28 1ij2B1 VAL 9 HA -0.02 0.00 0.49 -0.75 4.13 3.85 1ij2B1 VAL 9 HB -0.00 0.10 0.18 -0.04 2.12 2.36 1ij2B1 VAL 9 HG13 -0.00 -0.02 -0.03 -0.04 0.97 0.88 1ij2B1 VAL 9 HG23 -0.01 0.02 0.04 -0.04 0.95 0.96 1ij2B1 GLU 10 H 0.00 0.61 -0.11 -0.55 8.60 8.56 1ij2B1 GLU 10 HA 0.02 -0.01 0.40 -0.75 4.29 3.95 1ij2B1 GLU 10 HB2 0.01 0.14 0.21 -0.04 2.09 2.41 1ij2B1 GLU 10 HB3 0.03 -0.06 0.05 -0.04 1.99 1.96 1ij2B1 GLU 10 HG2 0.02 0.24 0.12 -0.04 2.34 2.68 1ij2B1 GLU 10 HG3 0.02 -0.05 0.02 -0.04 2.34 2.29 1ij2B1 GLU 11 H -0.01 0.55 -0.14 -0.55 8.60 8.46 1ij2B1 GLU 11 HA -0.00 0.03 0.53 -0.75 4.29 4.10 1ij2B1 GLU 11 HB2 -0.02 -0.06 0.09 -0.04 2.09 2.06 1ij2B1 GLU 11 HB3 -0.01 0.01 0.12 -0.04 1.99 2.07 1ij2B1 GLU 11 HG2 -0.01 0.11 0.25 -0.04 2.34 2.64 1ij2B1 GLU 11 HG3 -0.02 0.04 0.08 -0.04 2.34 2.40 1ij2B1 LEU 12 H -0.03 0.64 -0.07 -0.55 8.37 8.37 1ij2B1 LEU 12 HA -0.06 -0.00 0.48 -0.75 4.35 4.02 1ij2B1 LEU 12 HB2 -0.05 0.10 0.18 -0.04 1.64 1.83 1ij2B1 LEU 12 HB3 -0.06 -0.06 0.06 -0.04 1.64 1.54 1ij2B1 LEU 12 HG -0.03 0.09 0.09 -0.04 1.64 1.76 1ij2B1 LEU 12 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.83 1ij2B1 LEU 12 HD23 -0.03 -0.02 0.02 -0.04 0.89 0.82 1ij2B1 LEU 13 H -0.09 0.56 -0.22 -0.55 8.37 8.07 1ij2B1 LEU 13 HA -0.42 0.01 0.50 -0.75 4.35 3.68 1ij2B1 LEU 13 HB2 -0.03 0.14 0.19 -0.04 1.64 1.90 1ij2B1 LEU 13 HB3 -0.24 -0.06 -0.02 -0.04 1.64 1.28 1ij2B1 LEU 13 HG -0.06 0.14 0.05 -0.04 1.64 1.73 1ij2B1 LEU 13 HD13 0.08 -0.02 -0.04 -0.04 0.93 0.90 1ij2B1 LEU 13 HD23 -0.08 -0.02 0.03 -0.04 0.89 0.77 1ij2B1 SER 14 H -0.05 0.61 -0.05 -0.55 8.46 8.42 1ij2B1 SER 14 HA 0.27 0.00 0.51 -0.75 4.49 4.52 1ij2B1 SER 14 HB2 0.02 0.15 0.22 -0.04 3.95 4.30 1ij2B1 SER 14 HB3 0.06 -0.06 0.04 -0.04 3.93 3.94 1ij2B1 LYS 15 H -0.07 0.56 -0.14 -0.55 8.42 8.21 1ij2B1 LYS 15 HA 0.01 0.01 0.44 -0.75 4.32 4.03 1ij2B1 LYS 15 HB2 -0.05 0.11 0.17 -0.04 1.87 2.06 1ij2B1 LYS 15 HB3 -0.01 -0.06 0.05 -0.04 1.79 1.72 1ij2B1 LYS 15 HG2 -0.04 -0.05 0.04 -0.04 1.46 1.37 1ij2B1 LYS 15 HG3 -0.03 0.29 0.07 -0.04 1.46 1.75 1ij2B1 LYS 15 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.61 1ij2B1 LYS 15 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.60 1ij2B1 LYS 15 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.89 1ij2B1 LYS 15 HE3 -0.03 0.00 -0.07 -0.04 2.99 2.85 1ij2B1 THR 16 H -0.18 0.61 -0.12 -0.55 8.28 8.04 1ij2B1 THR 16 HA -0.04 -0.01 0.43 -0.75 4.39 4.02 1ij2B1 THR 16 HB -0.09 -0.06 0.08 -0.04 4.32 4.20 1ij2B1 THR 16 HG23 -0.10 0.11 0.10 -0.04 1.22 1.29 1ij2B1 TYR 17 H -0.30 0.58 -0.13 -0.55 8.29 7.90 1ij2B1 TYR 17 HA 0.02 -0.01 0.44 -0.75 4.56 4.25 1ij2B1 TYR 17 HB2 0.04 0.12 0.18 -0.04 3.06 3.37 1ij2B1 TYR 17 HB3 0.02 -0.06 0.07 -0.04 2.98 2.97 1ij2B1 TYR 17 HD2 0.02 -0.06 -0.02 -0.04 7.15 7.04 1ij2B1 TYR 17 HE2 0.01 -0.04 -0.08 -0.04 6.85 6.70 1ij2B1 HIS 18 H 0.20 0.53 -0.16 -0.55 8.41 8.43 1ij2B1 HIS 18 HA 0.06 -0.01 0.42 -0.75 4.63 4.35 1ij2B1 HIS 18 HB2 0.04 0.05 0.16 -0.04 3.26 3.48 1ij2B1 HIS 18 HB3 0.02 0.16 0.23 -0.04 3.20 3.56 1ij2B1 HIS 18 HD2 0.01 0.01 -0.12 -0.04 6.97 6.82 1ij2B1 HIS 18 HE1 0.01 -0.00 0.00 -0.04 7.75 7.72 1ij2B1 LEU 19 H 0.10 0.66 -0.03 -0.55 8.37 8.55 1ij2B1 LEU 19 HA 0.01 -0.02 0.45 -0.75 4.35 4.03 1ij2B1 LEU 19 HB2 0.02 0.10 0.15 -0.04 1.64 1.87 1ij2B1 LEU 19 HB3 0.02 -0.05 0.03 -0.04 1.64 1.59 1ij2B1 LEU 19 HG 0.09 0.14 0.07 -0.04 1.64 1.90 1ij2B1 LEU 19 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 1ij2B1 LEU 19 HD23 0.07 -0.02 0.01 -0.04 0.89 0.91 1ij2B1 GLU 20 H 0.04 0.59 -0.19 -0.55 8.60 8.49 1ij2B1 GLU 20 HA 0.01 -0.00 0.48 -0.75 4.29 4.03 1ij2B1 GLU 20 HB2 0.06 0.14 0.18 -0.04 2.09 2.43 1ij2B1 GLU 20 HB3 0.06 0.09 0.17 -0.04 1.99 2.27 1ij2B1 GLU 20 HG2 0.02 -0.03 -0.04 -0.04 2.34 2.25 1ij2B1 GLU 20 HG3 0.03 -0.03 0.07 -0.04 2.34 2.36 1ij2B1 ASN 21 H -0.02 0.52 -0.10 -0.55 8.53 8.38 1ij2B1 ASN 21 HA -0.03 -0.00 0.42 -0.75 4.76 4.39 1ij2B1 ASN 21 HB2 -0.13 0.19 0.22 -0.04 2.88 3.11 1ij2B1 ASN 21 HB3 -0.08 -0.06 0.06 -0.04 2.79 2.67 1ij2B1 ASN 21 HD21 0.01 -0.06 -0.00 -0.04 7.03 6.94 1ij2B1 ASN 21 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.70 1ij2B1 GLU 22 H -0.13 0.46 -0.14 -0.55 8.60 8.25 1ij2B1 GLU 22 HA -0.08 0.02 0.41 -0.75 4.29 3.89 1ij2B1 GLU 22 HB2 -0.06 0.09 0.18 -0.04 2.09 2.26 1ij2B1 GLU 22 HB3 -0.04 -0.04 0.03 -0.04 1.99 1.90 1ij2B1 GLU 22 HG2 -0.39 0.11 0.05 -0.04 2.34 2.07 1ij2B1 GLU 22 HG3 -0.08 -0.03 -0.01 -0.04 2.34 2.17 1ij2B1 VAL 23 H -0.03 0.62 -0.11 -0.55 8.24 8.18 1ij2B1 VAL 23 HA -0.01 -0.01 0.46 -0.75 4.13 3.82 1ij2B1 VAL 23 HB -0.01 0.14 0.22 -0.04 2.12 2.43 1ij2B1 VAL 23 HG13 -0.00 -0.02 -0.06 -0.04 0.97 0.85 1ij2B1 VAL 23 HG23 -0.00 0.02 0.07 -0.04 0.95 1.00 1ij2B1 ALA 24 H -0.02 0.60 -0.16 -0.55 8.40 8.28 1ij2B1 ALA 24 HA -0.01 -0.03 0.35 -0.75 4.34 3.90 1ij2B1 ALA 24 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 1ij2B1 ARG 25 H -0.02 0.58 -0.11 -0.55 8.46 8.36 1ij2B1 ARG 25 HA -0.01 -0.01 0.41 -0.75 4.34 3.97 1ij2B1 ARG 25 HB2 -0.03 -0.00 0.14 -0.04 1.90 1.97 1ij2B1 ARG 25 HB3 -0.03 0.15 0.20 -0.04 1.80 2.08 1ij2B1 ARG 25 HG2 -0.01 0.00 -0.17 -0.04 1.67 1.45 1ij2B1 ARG 25 HG3 -0.01 -0.04 0.04 -0.04 1.67 1.61 1ij2B1 ARG 25 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.14 1ij2B1 ARG 25 HD3 -0.03 0.02 0.02 -0.04 3.22 3.19 1ij2B1 LEU 26 H -0.01 0.53 -0.18 -0.55 8.37 8.17 1ij2B1 LEU 26 HA -0.01 0.01 0.45 -0.75 4.35 4.05 1ij2B1 LEU 26 HB2 -0.01 0.08 0.23 -0.04 1.64 1.90 1ij2B1 LEU 26 HB3 -0.00 -0.06 0.04 -0.04 1.64 1.57 1ij2B1 LEU 26 HG -0.01 0.17 0.09 -0.04 1.64 1.85 1ij2B1 LEU 26 HD13 -0.00 -0.03 -0.04 -0.04 0.93 0.82 1ij2B1 LEU 26 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.84 1ij2B1 LYS 27 H -0.01 0.74 0.03 -0.55 8.42 8.64 1ij2B1 LYS 27 HA -0.00 -0.04 0.35 -0.75 4.32 3.87 1ij2B1 LYS 27 HB2 -0.00 0.14 0.11 -0.04 1.87 2.07 1ij2B1 LYS 27 HB3 -0.00 -0.09 -0.02 -0.04 1.79 1.63 1ij2B1 LYS 27 HG2 -0.00 -0.06 0.05 -0.04 1.46 1.41 1ij2B1 LYS 27 HG3 -0.00 0.20 0.05 -0.04 1.46 1.66 1ij2B1 LYS 27 HD2 -0.00 -0.05 -0.02 -0.04 1.69 1.58 1ij2B1 LYS 27 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.58 1ij2B1 LYS 27 HE2 -0.00 0.00 -0.06 -0.04 2.99 2.89 1ij2B1 LYS 27 HE3 -0.00 0.04 -0.02 -0.04 2.99 2.97 1ij2B1 LYS 28 H -0.01 0.48 -0.36 -0.55 8.42 7.99 1ij2B1 LYS 28 HA -0.00 -0.04 0.43 -0.75 4.32 3.96 1ij2B1 LYS 28 HB2 -0.01 0.20 0.15 -0.04 1.87 2.17 1ij2B1 LYS 28 HB3 -0.01 0.05 0.01 -0.04 1.79 1.80 1ij2B1 LYS 28 HG2 -0.00 -0.03 0.00 -0.04 1.46 1.39 1ij2B1 LYS 28 HG3 -0.00 -0.05 0.04 -0.04 1.46 1.41 1ij2B1 LYS 28 HD2 -0.00 -0.06 -0.02 -0.04 1.69 1.57 1ij2B1 LYS 28 HD3 -0.01 0.03 -0.05 -0.04 1.68 1.61 1ij2B1 LYS 28 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.91 1ij2B1 LYS 28 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.86 1ij2B1 LEU 29 H -0.00 0.39 -0.13 -0.55 8.37 8.07 1ij2B1 LEU 29 HA -0.00 0.02 0.50 -0.75 4.35 4.11 1ij2B1 LEU 29 HB2 -0.00 0.12 0.23 -0.04 1.64 1.94 1ij2B1 LEU 29 HB3 -0.00 -0.07 0.02 -0.04 1.64 1.55 1ij2B1 LEU 29 HG -0.00 -0.06 0.04 -0.04 1.64 1.57 1ij2B1 LEU 29 HD13 -0.00 0.22 0.02 -0.04 0.93 1.13 1ij2B1 LEU 29 HD23 -0.00 -0.03 -0.03 -0.04 0.89 0.78 1ij2B1 VAL 30 H -0.00 0.41 -0.08 -0.55 8.24 8.03 1ij2B1 VAL 30 HA -0.00 0.01 0.54 -0.75 4.13 3.93 1ij2B1 VAL 30 HB -0.00 -0.08 0.20 -0.04 2.12 2.20 1ij2B1 VAL 30 HG13 -0.00 0.01 -0.05 -0.04 0.97 0.89 1ij2B1 VAL 30 HG23 -0.00 0.03 0.01 -0.04 0.95 0.94 1ij2B1 GLY 31 H -0.00 0.28 0.12 -0.55 8.43 8.29 1ij2B1 GLY 31 HA2 -0.00 0.02 0.34 -0.51 4.01 3.87 1ij2B1 GLY 31 HA3 -0.00 0.19 0.78 -0.51 4.01 4.46 1ij2B1 GLU 32 H -0.00 0.13 0.06 -0.55 8.60 8.24 1ij2B1 GLU 32 HA -0.00 0.03 0.16 -0.75 4.29 3.72 1ij2B1 GLU 32 HB2 -0.00 -0.00 0.06 -0.04 2.09 2.11 1ij2B1 GLU 32 HB3 -0.00 0.00 0.07 -0.04 1.99 2.03 1ij2B1 GLU 32 HG2 -0.00 0.02 -0.18 -0.04 2.34 2.14 1ij2B1 GLU 32 HG3 -0.00 0.06 -0.07 -0.04 2.34 2.29