============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 33 0.900 69.292 132.974-169.907 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qp141 MET 1 HA 0.01 0.18 0.27 -0.75 4.52 4.23 2qp141 MET 1 HB2 0.01 -0.05 -0.01 -0.04 2.15 2.06 2qp141 MET 1 HB3 0.01 -0.10 -0.02 -0.04 2.03 1.88 2qp141 MET 1 HG2 0.01 -0.09 -0.62 -0.04 2.63 1.89 2qp141 MET 1 HG3 0.01 0.24 -0.37 -0.04 2.56 2.40 2qp141 MET 1 HE3 0.01 0.01 -0.17 -0.04 2.10 1.90 2qp141 LYS 2 H 0.02 0.63 0.21 -0.55 8.42 8.72 2qp141 LYS 2 HA 0.01 0.02 0.67 -0.75 4.32 4.27 2qp141 LYS 2 HB2 0.02 0.07 0.06 -0.04 1.87 1.98 2qp141 LYS 2 HB3 0.02 0.05 0.12 -0.04 1.79 1.93 2qp141 LYS 2 HG2 0.01 -0.09 -0.20 -0.04 1.46 1.13 2qp141 LYS 2 HG3 0.01 -0.04 0.01 -0.04 1.46 1.39 2qp141 LYS 2 HD2 0.01 0.06 -0.03 -0.04 1.69 1.70 2qp141 LYS 2 HD3 0.00 0.04 -0.04 -0.04 1.68 1.64 2qp141 LYS 2 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2qp141 LYS 2 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 2qp141 VAL 3 H 0.01 0.21 0.21 -0.55 8.24 8.11 2qp141 VAL 3 HA 0.00 -0.06 0.41 -0.75 4.13 3.73 2qp141 VAL 3 HB 0.00 0.11 0.06 -0.04 2.12 2.25 2qp141 VAL 3 HG13 0.00 0.01 0.06 -0.04 0.97 1.01 2qp141 VAL 3 HG23 0.00 -0.06 0.18 -0.04 0.95 1.03 2qp141 ARG 4 H 0.00 -0.01 0.03 -0.55 8.46 7.92 2qp141 ARG 4 HA 0.00 -0.01 0.31 -0.75 4.34 3.89 2qp141 ARG 4 HB2 0.00 0.03 -0.18 -0.04 1.90 1.71 2qp141 ARG 4 HB3 0.00 0.10 0.03 -0.04 1.80 1.89 2qp141 ARG 4 HG2 -0.00 -0.18 0.21 -0.04 1.67 1.66 2qp141 ARG 4 HG3 -0.00 0.07 0.06 -0.04 1.67 1.76 2qp141 ARG 4 HD2 -0.00 -0.34 0.14 -0.04 3.22 2.97 2qp141 ARG 4 HD3 -0.00 0.07 0.03 -0.04 3.22 3.27 2qp141 ALA 5 H -0.00 -0.13 0.27 -0.55 8.40 7.99 2qp141 ALA 5 HA 0.00 0.34 0.58 -0.75 4.34 4.51 2qp141 ALA 5 HB3 -0.00 -0.00 -0.01 -0.04 1.41 1.35 2qp141 SER 6 H -0.00 -0.15 0.28 -0.55 8.46 8.04 2qp141 SER 6 HA -0.00 0.25 0.89 -0.75 4.49 4.87 2qp141 SER 6 HB2 -0.00 -0.05 0.03 -0.04 3.95 3.89 2qp141 SER 6 HB3 -0.01 0.04 0.02 -0.04 3.93 3.94 2qp141 VAL 7 H -0.00 -0.10 0.10 -0.55 8.24 7.69 2qp141 VAL 7 HA -0.00 0.02 0.31 -0.75 4.13 3.70 2qp141 VAL 7 HB 0.00 0.35 -0.16 -0.04 2.12 2.26 2qp141 VAL 7 HG13 -0.00 -0.20 -0.27 -0.04 0.97 0.46 2qp141 VAL 7 HG23 0.00 -0.02 -0.29 -0.04 0.95 0.61 2qp141 LYS 8 H -0.00 0.00 0.11 -0.55 8.42 7.98 2qp141 LYS 8 HA -0.01 -0.10 0.39 -0.75 4.32 3.85 2qp141 LYS 8 HB2 -0.01 0.08 -0.00 -0.04 1.87 1.90 2qp141 LYS 8 HB3 -0.02 0.19 -0.07 -0.04 1.79 1.85 2qp141 LYS 8 HG2 -0.02 0.09 -0.03 -0.04 1.46 1.46 2qp141 LYS 8 HG3 -0.01 -0.11 0.10 -0.04 1.46 1.39 2qp141 LYS 8 HD2 -0.01 -0.07 -0.02 -0.04 1.69 1.54 2qp141 LYS 8 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.61 2qp141 LYS 8 HE2 -0.02 0.08 -0.07 -0.04 2.99 2.94 2qp141 LYS 8 HE3 -0.02 0.05 -0.05 -0.04 2.99 2.92 2qp141 LYS 9 H -0.01 0.04 0.09 -0.55 8.42 7.98 2qp141 LYS 9 HA -0.01 -0.02 0.29 -0.75 4.32 3.83 2qp141 LYS 9 HB2 -0.02 -0.12 0.17 -0.04 1.87 1.85 2qp141 LYS 9 HB3 -0.00 0.12 0.11 -0.04 1.79 1.98 2qp141 LYS 9 HG2 -0.01 0.03 0.01 -0.04 1.46 1.45 2qp141 LYS 9 HG3 -0.01 -0.03 0.09 -0.04 1.46 1.47 2qp141 LYS 9 HD2 -0.02 -0.00 -0.09 -0.04 1.69 1.54 2qp141 LYS 9 HD3 -0.03 0.01 -0.23 -0.04 1.68 1.39 2qp141 LYS 9 HE2 -0.04 -0.08 -0.45 -0.04 2.99 2.37 2qp141 LYS 9 HE3 -0.02 -0.01 -0.19 -0.04 2.99 2.73 2qp141 LEU 10 H -0.07 -0.15 0.20 -0.55 8.37 7.81 2qp141 LEU 10 HA -0.15 0.22 0.68 -0.75 4.35 4.35 2qp141 LEU 10 HB2 -0.52 -0.12 -0.01 -0.04 1.64 0.94 2qp141 LEU 10 HB3 -0.83 -0.07 -0.04 -0.04 1.64 0.66 2qp141 LEU 10 HG -0.13 0.24 -0.23 -0.04 1.64 1.48 2qp141 LEU 10 HD13 -0.16 -0.05 -0.07 -0.04 0.93 0.61 2qp141 LEU 10 HD23 -0.12 0.04 0.12 -0.04 0.89 0.89 2qp141 CYS 11 H -0.04 -0.02 0.17 -0.55 8.50 8.06 2qp141 CYS 11 HA -0.01 0.31 0.76 -0.75 4.58 4.88 2qp141 CYS 11 HB2 0.10 -0.00 0.20 -0.04 2.97 3.22 2qp141 CYS 11 HB3 0.16 0.13 -0.14 -0.04 2.97 3.08 2qp141 ARG 12 H 0.04 0.20 0.15 -0.55 8.46 8.30 2qp141 ARG 12 HA 0.02 0.19 0.55 -0.75 4.34 4.35 2qp141 ARG 12 HB2 0.01 0.06 0.17 -0.04 1.90 2.10 2qp141 ARG 12 HB3 0.01 0.04 0.12 -0.04 1.80 1.93 2qp141 ARG 12 HG2 0.03 -0.05 0.09 -0.04 1.67 1.70 2qp141 ARG 12 HG3 0.03 0.00 -0.18 -0.04 1.67 1.47 2qp141 ARG 12 HD2 0.01 0.03 0.02 -0.04 3.22 3.24 2qp141 ARG 12 HD3 0.02 0.01 -0.00 -0.04 3.22 3.20 2qp141 ASN 13 H 0.07 -0.05 -0.50 -0.55 8.53 7.50 2qp141 ASN 13 HA 0.03 0.31 0.85 -0.75 4.76 5.19 2qp141 ASN 13 HB2 0.06 -0.07 0.11 -0.04 2.88 2.93 2qp141 ASN 13 HB3 0.02 -0.21 0.27 -0.04 2.79 2.83 2qp141 ASN 13 HD21 0.01 0.07 -0.07 -0.04 7.03 6.99 2qp141 ASN 13 HD22 0.01 0.01 0.00 -0.04 7.74 7.72 2qp141 CYS 14 H 0.03 0.35 -0.32 -0.55 8.50 8.02 2qp141 CYS 14 HA 0.05 0.38 0.94 -0.75 4.58 5.19 2qp141 CYS 14 HB2 0.02 0.11 0.24 -0.04 2.97 3.30 2qp141 CYS 14 HB3 0.02 0.09 0.01 -0.04 2.97 3.05 2qp141 LYS 15 H 0.02 0.22 0.13 -0.55 8.42 8.23 2qp141 LYS 15 HA 0.01 0.17 0.74 -0.75 4.32 4.48 2qp141 LYS 15 HB2 0.01 -0.01 0.03 -0.04 1.87 1.86 2qp141 LYS 15 HB3 0.01 -0.06 0.10 -0.04 1.79 1.80 2qp141 LYS 15 HG2 0.01 -0.06 -0.05 -0.04 1.46 1.32 2qp141 LYS 15 HG3 0.01 0.32 -0.34 -0.04 1.46 1.41 2qp141 LYS 15 HD2 0.01 0.01 0.13 -0.04 1.69 1.80 2qp141 LYS 15 HD3 0.01 -0.04 0.02 -0.04 1.68 1.62 2qp141 LYS 15 HE2 0.00 0.04 0.02 -0.04 2.99 3.01 2qp141 LYS 15 HE3 0.00 -0.04 0.02 -0.04 2.99 2.93 2qp141 ILE 16 H 0.01 -0.16 0.06 -0.55 8.25 7.62 2qp141 ILE 16 HA 0.01 0.07 0.43 -0.75 4.18 3.93 2qp141 ILE 16 HB 0.00 0.36 0.59 -0.04 1.89 2.81 2qp141 ILE 16 HG12 0.01 0.08 -0.08 -0.04 1.49 1.46 2qp141 ILE 16 HG13 0.01 -0.13 -0.63 -0.04 1.21 0.41 2qp141 ILE 16 HG23 0.00 0.07 -0.12 -0.04 0.93 0.84 2qp141 ILE 16 HD13 0.00 -0.03 -0.03 -0.04 0.88 0.78 2qp141 VAL 17 H 0.01 0.34 -0.04 -0.55 8.24 7.99 2qp141 VAL 17 HA 0.00 0.22 0.80 -0.75 4.13 4.40 2qp141 VAL 17 HB 0.01 -0.01 -0.08 -0.04 2.12 1.99 2qp141 VAL 17 HG13 0.00 -0.00 -0.17 -0.04 0.97 0.76 2qp141 VAL 17 HG23 0.01 -0.01 -0.28 -0.04 0.95 0.62 2qp141 LYS 18 H 0.00 0.22 -0.01 -0.55 8.42 8.08 2qp141 LYS 18 HA 0.00 0.23 0.61 -0.75 4.32 4.41 2qp141 LYS 18 HB2 0.00 0.06 -0.11 -0.04 1.87 1.78 2qp141 LYS 18 HB3 0.00 0.01 0.14 -0.04 1.79 1.91 2qp141 LYS 18 HG2 0.00 -0.19 -0.21 -0.04 1.46 1.02 2qp141 LYS 18 HG3 0.00 0.04 -0.31 -0.04 1.46 1.15 2qp141 LYS 18 HD2 0.00 0.05 -0.06 -0.04 1.69 1.64 2qp141 LYS 18 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 2qp141 LYS 18 HE2 0.00 -0.07 -0.01 -0.04 2.99 2.87 2qp141 LYS 18 HE3 0.00 0.08 -0.04 -0.04 2.99 2.98 2qp141 ARG 19 H 0.00 0.48 -0.15 -0.55 8.46 8.24 2qp141 ARG 19 HA 0.00 0.13 0.81 -0.75 4.34 4.53 2qp141 ARG 19 HB2 0.00 0.07 0.12 -0.04 1.90 2.05 2qp141 ARG 19 HB3 0.00 0.03 0.01 -0.04 1.80 1.80 2qp141 ARG 19 HG2 0.00 0.01 -0.19 -0.04 1.67 1.45 2qp141 ARG 19 HG3 0.00 -0.04 -0.21 -0.04 1.67 1.38 2qp141 ARG 19 HD2 0.00 0.05 -0.04 -0.04 3.22 3.19 2qp141 ARG 19 HD3 0.00 0.02 -0.05 -0.04 3.22 3.15 2qp141 ASP 20 H 0.00 0.22 0.11 -0.55 8.40 8.18 2qp141 ASP 20 HA 0.00 0.06 0.30 -0.75 4.63 4.24 2qp141 ASP 20 HB2 0.00 0.26 0.34 -0.04 2.71 3.26 2qp141 ASP 20 HB3 0.00 0.01 0.20 -0.04 2.70 2.87 2qp141 GLY 21 H 0.00 0.12 -0.25 -0.55 8.43 7.75 2qp141 GLY 21 HA2 0.00 0.02 0.19 -0.51 4.01 3.71 2qp141 GLY 21 HA3 0.00 0.12 0.34 -0.51 4.01 3.95 2qp141 VAL 22 H 0.00 0.14 -1.34 -0.55 8.24 6.48 2qp141 VAL 22 HA 0.00 0.11 0.56 -0.75 4.13 4.05 2qp141 VAL 22 HB 0.00 0.04 0.17 -0.04 2.12 2.29 2qp141 VAL 22 HG13 0.00 -0.01 -0.11 -0.04 0.97 0.81 2qp141 VAL 22 HG23 0.00 -0.00 -0.01 -0.04 0.95 0.90 2qp141 ILE 23 H 0.00 0.29 -0.05 -0.55 8.25 7.95 2qp141 ILE 23 HA 0.00 0.02 0.37 -0.75 4.18 3.82 2qp141 ILE 23 HB 0.00 -0.14 0.14 -0.04 1.89 1.86 2qp141 ILE 23 HG12 0.00 -0.04 -0.06 -0.04 1.49 1.35 2qp141 ILE 23 HG13 0.00 0.06 -0.01 -0.04 1.21 1.22 2qp141 ILE 23 HG23 0.00 0.02 -0.15 -0.04 0.93 0.76 2qp141 ILE 23 HD13 0.00 0.01 0.01 -0.04 0.88 0.85 2qp141 ARG 24 H 0.00 0.87 0.49 -0.55 8.46 9.28 2qp141 ARG 24 HA 0.01 0.31 0.83 -0.75 4.34 4.73 2qp141 ARG 24 HB2 0.01 -0.13 0.11 -0.04 1.90 1.84 2qp141 ARG 24 HB3 0.01 0.02 0.24 -0.04 1.80 2.03 2qp141 ARG 24 HG2 0.01 -0.02 0.03 -0.04 1.67 1.64 2qp141 ARG 24 HG3 0.00 0.13 -0.34 -0.04 1.67 1.42 2qp141 ARG 24 HD2 0.00 -0.08 0.05 -0.04 3.22 3.15 2qp141 ARG 24 HD3 0.01 -0.07 -0.01 -0.04 3.22 3.10 2qp141 VAL 25 H 0.01 0.57 0.20 -0.55 8.24 8.47 2qp141 VAL 25 HA 0.02 -0.11 0.69 -0.75 4.13 3.97 2qp141 VAL 25 HB 0.02 0.06 -0.07 -0.04 2.12 2.09 2qp141 VAL 25 HG13 0.04 -0.01 -0.33 -0.04 0.97 0.62 2qp141 VAL 25 HG23 0.01 0.08 -0.43 -0.04 0.95 0.57 2qp141 ILE 26 H 0.02 -0.01 0.14 -0.55 8.25 7.85 2qp141 ILE 26 HA 0.02 0.27 1.01 -0.75 4.18 4.73 2qp141 ILE 26 HB 0.01 0.01 -0.10 -0.04 1.89 1.77 2qp141 ILE 26 HG12 0.01 -0.22 0.04 -0.04 1.49 1.29 2qp141 ILE 26 HG13 0.01 0.07 -0.09 -0.04 1.21 1.15 2qp141 ILE 26 HG23 0.01 0.04 -0.04 -0.04 0.93 0.90 2qp141 ILE 26 HD13 0.01 -0.01 -0.34 -0.04 0.88 0.51 2qp141 CYS 27 H 0.02 0.27 0.08 -0.55 8.50 8.32 2qp141 CYS 27 HA 0.04 0.73 1.17 -0.75 4.58 5.77 2qp141 CYS 27 HB2 0.20 -0.03 -0.09 -0.04 2.97 3.01 2qp141 CYS 27 HB3 -0.08 0.28 0.12 -0.04 2.97 3.25 2qp141 SER 28 H 0.00 0.29 0.20 -0.55 8.46 8.41 2qp141 SER 28 HA -0.02 0.14 0.44 -0.75 4.49 4.30 2qp141 SER 28 HB2 -0.01 -0.02 0.02 -0.04 3.95 3.91 2qp141 SER 28 HB3 -0.01 0.04 0.12 -0.04 3.93 4.04 2qp141 ALA 29 H -0.07 -0.09 -0.46 -0.55 8.40 7.23 2qp141 ALA 29 HA -0.05 0.25 0.86 -0.75 4.34 4.64 2qp141 ALA 29 HB3 -0.06 -0.03 0.04 -0.04 1.41 1.32 2qp141 GLU 30 H -0.40 0.02 0.05 -0.55 8.60 7.72 2qp141 GLU 30 HA -0.15 0.32 0.91 -0.75 4.29 4.62 2qp141 GLU 30 HB2 -0.92 -0.06 0.12 -0.04 2.09 1.18 2qp141 GLU 30 HB3 -0.22 -0.06 0.02 -0.04 1.99 1.68 2qp141 GLU 30 HG2 -0.12 -0.04 -0.15 -0.04 2.34 1.99 2qp141 GLU 30 HG3 -0.04 0.02 -0.02 -0.04 2.34 2.26 2qp141 PRO 31 HA -0.04 0.11 0.46 -0.51 4.44 4.46 2qp141 PRO 31 HB2 -0.02 0.03 0.04 -0.04 2.28 2.29 2qp141 PRO 31 HB3 -0.02 0.08 0.10 -0.04 2.02 2.13 2qp141 PRO 31 HG2 -0.03 0.05 0.08 -0.04 2.03 2.10 2qp141 PRO 31 HG3 -0.04 0.09 0.04 -0.04 2.03 2.08 2qp141 PRO 31 HD2 -0.05 0.05 0.23 -0.04 3.68 3.87 2qp141 PRO 31 HD3 -0.07 0.33 0.29 -0.04 3.65 4.16 2qp141 LYS 32 H -0.03 0.08 -0.19 -0.55 8.42 7.72 2qp141 LYS 32 HA 0.03 0.12 0.31 -0.75 4.32 4.03 2qp141 LYS 32 HB2 0.14 -0.06 -0.04 -0.04 1.87 1.87 2qp141 LYS 32 HB3 0.07 0.06 -0.02 -0.04 1.79 1.86 2qp141 LYS 32 HG2 0.02 0.06 0.03 -0.04 1.46 1.52 2qp141 LYS 32 HG3 -0.00 -0.08 0.06 -0.04 1.46 1.40 2qp141 LYS 32 HD2 0.04 -0.03 -0.01 -0.04 1.69 1.65 2qp141 LYS 32 HD3 0.04 0.03 -0.02 -0.04 1.68 1.70 2qp141 LYS 32 HE2 0.01 0.02 0.00 -0.04 2.99 2.99 2qp141 LYS 32 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 2qp141 HIS 33 H 0.07 0.12 -0.43 -0.55 8.41 7.63 2qp141 HIS 33 HA 0.00 0.07 0.24 -0.75 4.63 4.18 2qp141 HIS 33 HB2 0.00 0.06 -0.03 -0.04 3.26 3.25 2qp141 HIS 33 HB3 0.00 -0.05 -0.07 -0.04 3.20 3.03 2qp141 HIS 33 HD2 0.00 -0.02 -0.11 -0.04 6.97 6.79 2qp141 HIS 33 HE1 0.00 -0.06 -0.06 -0.04 7.75 7.58 2qp141 LYS 34 H 0.06 0.51 -0.46 -0.55 8.42 7.98 2qp141 LYS 34 HA 0.04 0.14 0.50 -0.75 4.32 4.25 2qp141 LYS 34 HB2 0.01 -0.17 0.25 -0.04 1.87 1.91 2qp141 LYS 34 HB3 0.02 0.15 0.29 -0.04 1.79 2.20 2qp141 LYS 34 HG2 0.01 -0.05 -0.03 -0.04 1.46 1.36 2qp141 LYS 34 HG3 0.01 0.10 0.05 -0.04 1.46 1.58 2qp141 LYS 34 HD2 0.01 -0.04 0.01 -0.04 1.69 1.62 2qp141 LYS 34 HD3 0.00 -0.07 0.07 -0.04 1.68 1.64 2qp141 LYS 34 HE2 0.00 0.04 0.08 -0.04 2.99 3.08 2qp141 LYS 34 HE3 0.00 0.05 0.03 -0.04 2.99 3.03 2qp141 GLN 35 H 0.03 0.16 0.45 -0.55 8.47 8.56 2qp141 GLN 35 HA 0.02 0.14 0.86 -0.75 4.36 4.62 2qp141 GLN 35 HB2 0.01 -0.10 0.01 -0.04 2.15 2.03 2qp141 GLN 35 HB3 0.01 0.04 0.14 -0.04 2.02 2.17 2qp141 GLN 35 HG2 0.01 -0.12 -0.02 -0.04 2.40 2.23 2qp141 GLN 35 HG3 0.03 0.12 -0.21 -0.04 2.39 2.29 2qp141 GLN 35 HE21 -0.03 0.28 -0.02 -0.04 6.97 7.16 2qp141 GLN 35 HE22 -0.02 -0.20 -0.02 -0.04 7.69 7.42 2qp141 ARG 36 H 0.01 0.47 0.09 -0.55 8.46 8.47 2qp141 ARG 36 HA 0.01 0.04 0.82 -0.75 4.34 4.46 2qp141 ARG 36 HB2 0.01 0.04 -0.25 -0.04 1.90 1.66 2qp141 ARG 36 HB3 0.01 -0.08 0.14 -0.04 1.80 1.82 2qp141 ARG 36 HG2 0.00 0.04 -0.10 -0.04 1.67 1.57 2qp141 ARG 36 HG3 0.00 0.01 -0.01 -0.04 1.67 1.63 2qp141 ARG 36 HD2 0.00 -0.00 -0.01 -0.04 3.22 3.17 2qp141 ARG 36 HD3 0.00 0.03 -0.03 -0.04 3.22 3.18 2qp141 GLN 37 H 0.00 0.02 0.10 -0.55 8.47 8.05 2qp141 GLN 37 HA 0.00 -0.13 0.33 -0.75 4.36 3.81 2qp141 GLN 37 HB2 0.00 -0.08 0.15 -0.04 2.15 2.19 2qp141 GLN 37 HB3 0.00 0.18 0.14 -0.04 2.02 2.30 2qp141 GLN 37 HG2 0.00 -0.07 -0.02 -0.04 2.40 2.27 2qp141 GLN 37 HG3 0.00 -0.06 0.03 -0.04 2.39 2.32 2qp141 GLN 37 HE21 0.00 -0.08 0.03 -0.04 6.97 6.89 2qp141 GLN 37 HE22 0.00 -0.12 0.02 -0.04 7.69 7.55 2qp141 GLY 38 H 0.00 -0.02 0.09 -0.55 8.43 7.95 2qp141 GLY 38 HA2 0.00 0.08 0.24 -0.51 4.01 3.81 2qp141 GLY 38 HA3 0.00 0.08 0.01 -0.51 4.01 3.60