============================================================================= 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 20 0.900 70.821 67.302 107.612 -99.200 -91.000 HIS 32 0.900 95.244 72.284 105.010 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dll41 MET 1 HA 0.01 0.05 0.13 -0.75 4.52 3.96 3dll41 MET 1 HB2 0.01 -0.00 -0.11 -0.04 2.15 2.01 3dll41 MET 1 HB3 0.01 -0.04 -0.01 -0.04 2.03 1.94 3dll41 MET 1 HG2 0.01 -0.02 -0.21 -0.04 2.63 2.36 3dll41 MET 1 HG3 0.01 -0.04 -0.29 -0.04 2.56 2.19 3dll41 MET 1 HE3 0.01 -0.06 -0.35 -0.04 2.10 1.66 3dll41 LYS 2 H 0.01 0.35 0.08 -0.55 8.42 8.30 3dll41 LYS 2 HA 0.01 0.11 0.79 -0.75 4.32 4.48 3dll41 LYS 2 HB2 0.01 0.03 -0.03 -0.04 1.87 1.84 3dll41 LYS 2 HB3 0.01 -0.00 0.11 -0.04 1.79 1.87 3dll41 LYS 2 HG2 0.01 -0.02 -0.13 -0.04 1.46 1.28 3dll41 LYS 2 HG3 0.01 0.02 0.02 -0.04 1.46 1.47 3dll41 LYS 2 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 3dll41 LYS 2 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.58 3dll41 LYS 2 HE2 0.00 0.03 -0.04 -0.04 2.99 2.95 3dll41 LYS 2 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 3dll41 VAL 3 H 0.01 0.18 0.05 -0.55 8.24 7.93 3dll41 VAL 3 HA 0.01 0.26 0.96 -0.75 4.13 4.61 3dll41 VAL 3 HB 0.00 -0.06 0.17 -0.04 2.12 2.19 3dll41 VAL 3 HG13 0.00 -0.04 -0.15 -0.04 0.97 0.75 3dll41 VAL 3 HG23 0.01 0.03 -0.15 -0.04 0.95 0.80 3dll41 ARG 4 H 0.01 0.23 0.18 -0.55 8.46 8.32 3dll41 ARG 4 HA 0.00 0.13 0.72 -0.75 4.34 4.44 3dll41 ARG 4 HB2 0.01 0.14 0.04 -0.04 1.90 2.04 3dll41 ARG 4 HB3 0.00 -0.14 0.14 -0.04 1.80 1.76 3dll41 ARG 4 HG2 0.01 -0.01 -0.01 -0.04 1.67 1.61 3dll41 ARG 4 HG3 0.01 -0.02 -0.21 -0.04 1.67 1.41 3dll41 ARG 4 HD2 0.01 0.00 -0.01 -0.04 3.22 3.18 3dll41 ARG 4 HD3 0.01 0.05 0.04 -0.04 3.22 3.28 3dll41 SER 5 H 0.00 0.16 0.13 -0.55 8.46 8.21 3dll41 SER 5 HA -0.00 0.16 0.59 -0.75 4.49 4.48 3dll41 SER 5 HB2 0.00 0.01 0.09 -0.04 3.95 4.01 3dll41 SER 5 HB3 -0.00 -0.00 0.03 -0.04 3.93 3.92 3dll41 SER 6 H 0.00 0.03 -0.39 -0.55 8.46 7.55 3dll41 SER 6 HA -0.00 0.16 0.71 -0.75 4.49 4.61 3dll41 SER 6 HB2 0.00 -0.02 -0.08 -0.04 3.95 3.82 3dll41 SER 6 HB3 0.00 -0.01 0.12 -0.04 3.93 4.00 3dll41 VAL 7 H -0.00 0.23 -0.07 -0.55 8.24 7.84 3dll41 VAL 7 HA 0.00 0.16 0.90 -0.75 4.13 4.44 3dll41 VAL 7 HB -0.00 -0.01 0.11 -0.04 2.12 2.18 3dll41 VAL 7 HG13 -0.00 0.04 -0.11 -0.04 0.97 0.86 3dll41 VAL 7 HG23 0.00 -0.03 -0.31 -0.04 0.95 0.56 3dll41 LYS 8 H -0.00 0.19 -0.04 -0.55 8.42 8.01 3dll41 LYS 8 HA -0.01 0.24 0.89 -0.75 4.32 4.68 3dll41 LYS 8 HB2 -0.01 -0.09 0.18 -0.04 1.87 1.91 3dll41 LYS 8 HB3 -0.01 -0.00 -0.10 -0.04 1.79 1.64 3dll41 LYS 8 HG2 -0.00 0.00 -0.07 -0.04 1.46 1.35 3dll41 LYS 8 HG3 -0.01 0.15 -0.08 -0.04 1.46 1.47 3dll41 LYS 8 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 3dll41 LYS 8 HD3 -0.00 -0.03 -0.05 -0.04 1.68 1.56 3dll41 LYS 8 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 3dll41 LYS 8 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 3dll41 LYS 9 H -0.03 0.17 0.16 -0.55 8.42 8.17 3dll41 LYS 9 HA -0.09 0.15 0.95 -0.75 4.32 4.58 3dll41 LYS 9 HB2 -0.04 0.04 0.15 -0.04 1.87 1.97 3dll41 LYS 9 HB3 -0.08 -0.02 0.15 -0.04 1.79 1.79 3dll41 LYS 9 HG2 -0.04 0.06 0.03 -0.04 1.46 1.47 3dll41 LYS 9 HG3 -0.05 0.02 -0.14 -0.04 1.46 1.25 3dll41 LYS 9 HD2 -0.03 -0.04 0.10 -0.04 1.69 1.68 3dll41 LYS 9 HD3 -0.02 0.06 0.01 -0.04 1.68 1.68 3dll41 LYS 9 HE2 -0.02 0.05 -0.10 -0.04 2.99 2.88 3dll41 LYS 9 HE3 -0.02 -0.27 -0.33 -0.04 2.99 2.32 3dll41 MET 10 H -0.26 0.08 0.16 -0.55 8.47 7.90 3dll41 MET 10 HA -0.01 0.25 0.92 -0.75 4.52 4.93 3dll41 MET 10 HB2 -0.05 -0.03 0.05 -0.04 2.15 2.08 3dll41 MET 10 HB3 0.22 0.02 0.17 -0.04 2.03 2.40 3dll41 MET 10 HG2 0.04 0.04 -0.14 -0.04 2.63 2.53 3dll41 MET 10 HG3 0.01 -0.01 -0.26 -0.04 2.56 2.26 3dll41 MET 10 HE3 0.16 0.07 0.04 -0.04 2.10 2.34 3dll41 CYS 11 H -0.16 0.25 0.10 -0.55 8.50 8.14 3dll41 CYS 11 HA 0.01 0.18 0.37 -0.75 4.58 4.38 3dll41 CYS 11 HB2 0.08 0.02 0.17 -0.04 2.97 3.20 3dll41 CYS 11 HB3 0.24 0.23 -0.13 -0.04 2.97 3.26 3dll41 ASP 12 H -0.00 0.22 0.04 -0.55 8.40 8.11 3dll41 ASP 12 HA -0.03 0.24 0.97 -0.75 4.63 5.06 3dll41 ASP 12 HB2 -0.01 -0.02 0.02 -0.04 2.71 2.67 3dll41 ASP 12 HB3 -0.00 0.04 0.25 -0.04 2.70 2.94 3dll41 ASN 13 H -0.06 -0.55 -0.03 -0.55 8.53 7.34 3dll41 ASN 13 HA -0.01 0.24 0.59 -0.75 4.76 4.83 3dll41 ASN 13 HB2 0.01 -0.11 -0.01 -0.04 2.88 2.74 3dll41 ASN 13 HB3 0.01 -0.04 0.12 -0.04 2.79 2.84 3dll41 ASN 13 HD21 0.03 0.09 -0.07 -0.04 7.03 7.05 3dll41 ASN 13 HD22 0.06 -0.11 -0.09 -0.04 7.74 7.56 3dll41 CYS 14 H -0.09 -0.47 -0.02 -0.55 8.50 7.37 3dll41 CYS 14 HA -0.09 -0.01 0.28 -0.75 4.58 4.00 3dll41 CYS 14 HB2 -0.07 0.09 0.15 -0.04 2.97 3.11 3dll41 CYS 14 HB3 -0.08 0.12 0.02 -0.04 2.97 2.99 3dll41 LYS 15 H -0.02 0.06 -0.08 -0.55 8.42 7.82 3dll41 LYS 15 HA -0.01 0.17 0.71 -0.75 4.32 4.44 3dll41 LYS 15 HB2 -0.00 -0.05 0.13 -0.04 1.87 1.91 3dll41 LYS 15 HB3 -0.00 0.01 0.06 -0.04 1.79 1.81 3dll41 LYS 15 HG2 -0.01 0.37 0.02 -0.04 1.46 1.81 3dll41 LYS 15 HG3 0.00 0.04 0.06 -0.04 1.46 1.52 3dll41 LYS 15 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 3dll41 LYS 15 HD3 -0.01 0.02 -0.08 -0.04 1.68 1.57 3dll41 LYS 15 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 3dll41 LYS 15 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 3dll41 VAL 16 H -0.02 0.25 -0.13 -0.55 8.24 7.80 3dll41 VAL 16 HA -0.01 0.03 0.57 -0.75 4.13 3.97 3dll41 VAL 16 HB -0.01 -0.03 0.11 -0.04 2.12 2.15 3dll41 VAL 16 HG13 -0.01 0.02 -0.18 -0.04 0.97 0.76 3dll41 VAL 16 HG23 -0.02 -0.00 -0.12 -0.04 0.95 0.76 3dll41 VAL 17 H -0.00 0.73 0.48 -0.55 8.24 8.90 3dll41 VAL 17 HA -0.00 0.15 0.96 -0.75 4.13 4.49 3dll41 VAL 17 HB 0.00 0.03 -0.06 -0.04 2.12 2.05 3dll41 VAL 17 HG13 0.01 -0.03 -0.07 -0.04 0.97 0.83 3dll41 VAL 17 HG23 0.00 0.05 -0.23 -0.04 0.95 0.73 3dll41 ARG 18 H 0.00 0.18 0.04 -0.55 8.46 8.14 3dll41 ARG 18 HA 0.00 0.24 1.09 -0.75 4.34 4.92 3dll41 ARG 18 HB2 -0.00 -0.06 -0.02 -0.04 1.90 1.78 3dll41 ARG 18 HB3 -0.01 -0.01 0.11 -0.04 1.80 1.86 3dll41 ARG 18 HG2 -0.01 -0.03 0.15 -0.04 1.67 1.74 3dll41 ARG 18 HG3 -0.01 -0.03 -0.10 -0.04 1.67 1.49 3dll41 ARG 18 HD2 -0.02 0.13 -0.50 -0.04 3.22 2.79 3dll41 ARG 18 HD3 -0.01 -0.06 -0.33 -0.04 3.22 2.77 3dll41 ARG 19 H 0.02 0.07 0.01 -0.55 8.46 8.00 3dll41 ARG 19 HA 0.03 0.16 0.68 -0.75 4.34 4.46 3dll41 ARG 19 HB2 0.04 0.04 0.13 -0.04 1.90 2.08 3dll41 ARG 19 HB3 0.05 -0.06 0.20 -0.04 1.80 1.95 3dll41 ARG 19 HG2 0.02 0.04 -0.02 -0.04 1.67 1.67 3dll41 ARG 19 HG3 0.02 -0.05 -0.08 -0.04 1.67 1.52 3dll41 ARG 19 HD2 0.02 0.00 -0.01 -0.04 3.22 3.20 3dll41 ARG 19 HD3 0.02 -0.00 0.02 -0.04 3.22 3.22 3dll41 HIS 20 H 0.13 0.12 0.09 -0.55 8.41 8.20 3dll41 HIS 20 HA 0.00 0.05 0.44 -0.75 4.63 4.36 3dll41 HIS 20 HB2 0.00 -0.01 0.14 -0.04 3.26 3.36 3dll41 HIS 20 HB3 0.00 0.00 0.15 -0.04 3.20 3.31 3dll41 HIS 20 HD2 0.00 0.00 -0.05 -0.04 6.97 6.88 3dll41 HIS 20 HE1 0.00 -0.00 -0.01 -0.04 7.75 7.70 3dll41 GLY 21 H -0.14 0.17 0.29 -0.55 8.43 8.20 3dll41 GLY 21 HA2 -0.09 0.03 0.31 -0.51 4.01 3.75 3dll41 GLY 21 HA3 -0.21 -0.03 0.34 -0.51 4.01 3.60 3dll41 ARG 22 H -0.03 0.30 -0.54 -0.55 8.46 7.64 3dll41 ARG 22 HA -0.02 0.18 0.65 -0.75 4.34 4.40 3dll41 ARG 22 HB2 0.00 0.30 -0.25 -0.04 1.90 1.92 3dll41 ARG 22 HB3 0.02 -0.21 -0.13 -0.04 1.80 1.44 3dll41 ARG 22 HG2 0.02 0.03 -0.07 -0.04 1.67 1.61 3dll41 ARG 22 HG3 0.01 -0.11 -0.11 -0.04 1.67 1.42 3dll41 ARG 22 HD2 0.00 -0.08 -0.33 -0.04 3.22 2.77 3dll41 ARG 22 HD3 -0.00 -0.20 0.00 -0.04 3.22 2.98 3dll41 VAL 23 H -0.00 0.11 0.06 -0.55 8.24 7.86 3dll41 VAL 23 HA -0.00 0.23 1.14 -0.75 4.13 4.75 3dll41 VAL 23 HB -0.00 -0.09 0.19 -0.04 2.12 2.17 3dll41 VAL 23 HG13 -0.01 0.02 -0.03 -0.04 0.97 0.91 3dll41 VAL 23 HG23 -0.01 0.01 -0.04 -0.04 0.95 0.87 3dll41 LEU 24 H 0.01 -0.06 -0.30 -0.55 8.37 7.48 3dll41 LEU 24 HA 0.01 0.15 0.46 -0.75 4.35 4.21 3dll41 LEU 24 HB2 0.01 -0.09 -0.04 -0.04 1.64 1.48 3dll41 LEU 24 HB3 0.01 0.12 0.01 -0.04 1.64 1.74 3dll41 LEU 24 HG 0.01 0.03 0.01 -0.04 1.64 1.65 3dll41 LEU 24 HD13 0.02 -0.04 -0.12 -0.04 0.93 0.74 3dll41 LEU 24 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 3dll41 VAL 25 H 0.01 0.48 0.40 -0.55 8.24 8.58 3dll41 VAL 25 HA -0.00 0.11 0.94 -0.75 4.13 4.42 3dll41 VAL 25 HB 0.01 -0.49 0.37 -0.04 2.12 1.97 3dll41 VAL 25 HG13 -0.02 -0.05 -0.13 -0.04 0.97 0.74 3dll41 VAL 25 HG23 -0.01 0.06 -0.06 -0.04 0.95 0.90 3dll41 ILE 26 H -0.00 0.64 0.16 -0.55 8.25 8.50 3dll41 ILE 26 HA 0.02 0.26 1.07 -0.75 4.18 4.77 3dll41 ILE 26 HB 0.01 -0.01 0.19 -0.04 1.89 2.04 3dll41 ILE 26 HG12 0.00 0.13 0.04 -0.04 1.49 1.63 3dll41 ILE 26 HG13 0.00 -0.11 0.19 -0.04 1.21 1.25 3dll41 ILE 26 HG23 0.01 -0.01 -0.18 -0.04 0.93 0.71 3dll41 ILE 26 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.79 3dll41 CYS 27 H 0.02 0.15 -0.22 -0.55 8.50 7.90 3dll41 CYS 27 HA 0.01 0.19 0.37 -0.75 4.58 4.39 3dll41 CYS 27 HB2 -0.07 -0.11 -0.10 -0.04 2.97 2.64 3dll41 CYS 27 HB3 0.10 0.11 -0.16 -0.04 2.97 2.97 3dll41 SER 28 H 0.05 0.02 0.07 -0.55 8.46 8.05 3dll41 SER 28 HA 0.03 0.12 0.36 -0.75 4.49 4.24 3dll41 SER 28 HB2 0.03 0.04 -0.02 -0.04 3.95 3.96 3dll41 SER 28 HB3 0.03 0.05 0.12 -0.04 3.93 4.09 3dll41 ASN 29 H 0.16 -0.08 -0.20 -0.55 8.53 7.86 3dll41 ASN 29 HA -0.00 0.11 0.46 -0.75 4.76 4.58 3dll41 ASN 29 HB2 0.05 -0.02 0.00 -0.04 2.88 2.87 3dll41 ASN 29 HB3 -0.17 -0.03 -0.22 -0.04 2.79 2.33 3dll41 ASN 29 HD21 -0.16 0.05 -0.02 -0.04 7.03 6.86 3dll41 ASN 29 HD22 -0.28 0.01 -0.05 -0.04 7.74 7.38 3dll41 VAL 30 H -0.03 0.09 0.17 -0.55 8.24 7.92 3dll41 VAL 30 HA 0.03 0.30 0.85 -0.75 4.13 4.56 3dll41 VAL 30 HB 0.00 0.09 0.04 -0.04 2.12 2.21 3dll41 VAL 30 HG13 0.01 0.04 -0.01 -0.04 0.97 0.96 3dll41 VAL 30 HG23 -0.02 -0.01 0.10 -0.04 0.95 0.98 3dll41 LYS 31 H -0.06 0.05 0.08 -0.55 8.42 7.93 3dll41 LYS 31 HA -0.01 0.20 0.46 -0.75 4.32 4.21 3dll41 LYS 31 HB2 -0.13 -0.06 0.06 -0.04 1.87 1.71 3dll41 LYS 31 HB3 -0.05 0.06 0.18 -0.04 1.79 1.93 3dll41 LYS 31 HG2 -0.04 0.02 0.05 -0.04 1.46 1.45 3dll41 LYS 31 HG3 -0.02 0.08 0.03 -0.04 1.46 1.51 3dll41 LYS 31 HD2 -0.03 0.07 0.02 -0.04 1.69 1.71 3dll41 LYS 31 HD3 -0.04 -0.21 0.11 -0.04 1.68 1.49 3dll41 LYS 31 HE2 -0.09 -0.01 0.04 -0.04 2.99 2.89 3dll41 LYS 31 HE3 -0.05 0.05 0.03 -0.04 2.99 2.98 3dll41 HIS 32 H 0.06 -0.16 -1.84 -0.55 8.41 5.93 3dll41 HIS 32 HA 0.00 0.18 0.66 -0.75 4.63 4.72 3dll41 HIS 32 HB2 0.00 0.01 -0.39 -0.04 3.26 2.84 3dll41 HIS 32 HB3 0.00 -0.10 -0.19 -0.04 3.20 2.87 3dll41 HIS 32 HD2 0.00 0.18 -0.01 -0.04 6.97 7.10 3dll41 HIS 32 HE1 0.00 0.00 -0.13 -0.04 7.75 7.58 3dll41 LYS 33 H 0.07 0.36 0.03 -0.55 8.42 8.33 3dll41 LYS 33 HA 0.04 0.02 0.47 -0.75 4.32 4.10 3dll41 LYS 33 HB2 0.03 0.11 0.25 -0.04 1.87 2.22 3dll41 LYS 33 HB3 0.02 0.02 0.08 -0.04 1.79 1.87 3dll41 LYS 33 HG2 0.03 0.04 0.16 -0.04 1.46 1.65 3dll41 LYS 33 HG3 0.03 -0.05 0.22 -0.04 1.46 1.63 3dll41 LYS 33 HD2 0.02 0.06 0.07 -0.04 1.69 1.80 3dll41 LYS 33 HD3 0.02 -0.01 0.07 -0.04 1.68 1.71 3dll41 LYS 33 HE2 0.01 0.01 0.03 -0.04 2.99 3.00 3dll41 LYS 33 HE3 0.01 -0.06 0.06 -0.04 2.99 2.96 3dll41 GLN 34 H 0.02 0.07 0.39 -0.55 8.47 8.40 3dll41 GLN 34 HA 0.02 0.28 0.96 -0.75 4.36 4.87 3dll41 GLN 34 HB2 0.01 -0.04 0.10 -0.04 2.15 2.17 3dll41 GLN 34 HB3 0.01 -0.06 0.16 -0.04 2.02 2.09 3dll41 GLN 34 HG2 0.03 0.06 -0.13 -0.04 2.40 2.33 3dll41 GLN 34 HG3 0.03 0.27 -0.23 -0.04 2.39 2.43 3dll41 GLN 34 HE21 0.00 -0.13 -0.14 -0.04 6.97 6.67 3dll41 GLN 34 HE22 0.04 -0.01 -0.07 -0.04 7.69 7.61 3dll41 ARG 35 H 0.01 0.35 0.27 -0.55 8.46 8.53 3dll41 ARG 35 HA 0.01 0.08 0.38 -0.75 4.34 4.05 3dll41 ARG 35 HB2 0.01 0.05 -0.39 -0.04 1.90 1.53 3dll41 ARG 35 HB3 0.01 0.02 -0.16 -0.04 1.80 1.63 3dll41 ARG 35 HG2 0.01 0.08 -0.17 -0.04 1.67 1.55 3dll41 ARG 35 HG3 0.01 -0.15 -0.03 -0.04 1.67 1.46 3dll41 ARG 35 HD2 0.01 0.04 -0.10 -0.04 3.22 3.13 3dll41 ARG 35 HD3 0.01 -0.06 -0.05 -0.04 3.22 3.08 3dll41 GLN 36 H 0.00 0.05 -0.07 -0.55 8.47 7.91 3dll41 GLN 36 HA -0.00 0.32 0.84 -0.75 4.36 4.76 3dll41 GLN 36 HB2 -0.00 0.03 0.01 -0.04 2.15 2.14 3dll41 GLN 36 HB3 -0.01 -0.10 0.22 -0.04 2.02 2.09 3dll41 GLN 36 HG2 -0.01 -0.02 0.04 -0.04 2.40 2.38 3dll41 GLN 36 HG3 -0.00 0.09 0.04 -0.04 2.39 2.48 3dll41 GLN 36 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.92 3dll41 GLN 36 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.63 3dll41 GLY 37 H 0.00 0.30 -0.34 -0.55 8.43 7.84 3dll41 GLY 37 HA2 -0.00 0.09 0.09 -0.51 4.01 3.68 3dll41 GLY 37 HA3 -0.00 0.20 0.46 -0.51 4.01 4.17