============================================================================= 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 0.900 142.305 -63.555 -55.741 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qam41 MET 1 HA 0.01 0.13 0.32 -0.75 4.52 4.23 2qam41 MET 1 HB2 0.01 -0.10 0.07 -0.04 2.15 2.09 2qam41 MET 1 HB3 0.01 -0.13 0.04 -0.04 2.03 1.91 2qam41 MET 1 HG2 0.01 0.28 -0.36 -0.04 2.63 2.52 2qam41 MET 1 HG3 0.01 0.01 -0.16 -0.04 2.56 2.37 2qam41 MET 1 HE3 0.01 0.03 -0.04 -0.04 2.10 2.05 2qam41 LYS 2 H 0.02 0.49 0.18 -0.55 8.42 8.56 2qam41 LYS 2 HA 0.01 0.06 0.62 -0.75 4.32 4.26 2qam41 LYS 2 HB2 0.02 0.05 -0.00 -0.04 1.87 1.89 2qam41 LYS 2 HB3 0.01 0.03 -0.05 -0.04 1.79 1.73 2qam41 LYS 2 HG2 0.01 0.05 -0.12 -0.04 1.46 1.35 2qam41 LYS 2 HG3 0.01 -0.33 0.11 -0.04 1.46 1.21 2qam41 LYS 2 HD2 0.01 0.07 -0.02 -0.04 1.69 1.71 2qam41 LYS 2 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.59 2qam41 LYS 2 HE2 0.01 0.07 -0.05 -0.04 2.99 2.98 2qam41 LYS 2 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2qam41 VAL 3 H 0.01 0.02 0.10 -0.55 8.24 7.82 2qam41 VAL 3 HA 0.00 0.10 0.84 -0.75 4.13 4.33 2qam41 VAL 3 HB 0.00 0.08 -0.04 -0.04 2.12 2.12 2qam41 VAL 3 HG13 0.00 0.01 -0.13 -0.04 0.97 0.81 2qam41 VAL 3 HG23 0.00 -0.12 0.12 -0.04 0.95 0.91 2qam41 ARG 4 H 0.00 0.00 0.10 -0.55 8.46 8.01 2qam41 ARG 4 HA 0.00 -0.01 0.35 -0.75 4.34 3.93 2qam41 ARG 4 HB2 -0.00 0.26 -0.31 -0.04 1.90 1.81 2qam41 ARG 4 HB3 -0.00 -0.16 0.04 -0.04 1.80 1.63 2qam41 ARG 4 HG2 -0.00 -0.02 0.00 -0.04 1.67 1.61 2qam41 ARG 4 HG3 0.00 -0.16 -0.26 -0.04 1.67 1.22 2qam41 ARG 4 HD2 -0.00 0.21 -0.13 -0.04 3.22 3.26 2qam41 ARG 4 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 2qam41 ALA 5 H -0.00 0.07 0.15 -0.55 8.40 8.08 2qam41 ALA 5 HA -0.00 0.32 0.82 -0.75 4.34 4.73 2qam41 ALA 5 HB3 -0.00 -0.02 0.10 -0.04 1.41 1.45 2qam41 SER 6 H -0.00 -0.04 -0.13 -0.55 8.46 7.75 2qam41 SER 6 HA -0.00 0.21 0.79 -0.75 4.49 4.73 2qam41 SER 6 HB2 -0.00 -0.07 0.11 -0.04 3.95 3.94 2qam41 SER 6 HB3 -0.01 0.02 0.08 -0.04 3.93 3.98 2qam41 VAL 7 H -0.00 0.27 -0.17 -0.55 8.24 7.78 2qam41 VAL 7 HA -0.00 0.00 0.30 -0.75 4.13 3.68 2qam41 VAL 7 HB 0.00 0.40 0.03 -0.04 2.12 2.51 2qam41 VAL 7 HG13 -0.00 -0.08 0.06 -0.04 0.97 0.91 2qam41 VAL 7 HG23 0.00 -0.02 -0.28 -0.04 0.95 0.61 2qam41 LYS 8 H -0.01 0.00 -0.10 -0.55 8.42 7.77 2qam41 LYS 8 HA -0.01 -0.10 0.33 -0.75 4.32 3.78 2qam41 LYS 8 HB2 -0.01 -0.09 -0.14 -0.04 1.87 1.58 2qam41 LYS 8 HB3 -0.02 0.30 -0.18 -0.04 1.79 1.86 2qam41 LYS 8 HG2 -0.03 0.29 -0.17 -0.04 1.46 1.51 2qam41 LYS 8 HG3 -0.02 -0.17 0.03 -0.04 1.46 1.27 2qam41 LYS 8 HD2 -0.02 -0.06 -0.04 -0.04 1.69 1.53 2qam41 LYS 8 HD3 -0.01 -0.06 -0.04 -0.04 1.68 1.53 2qam41 LYS 8 HE2 -0.02 0.10 -0.04 -0.04 2.99 2.99 2qam41 LYS 8 HE3 -0.03 0.07 -0.02 -0.04 2.99 2.97 2qam41 LYS 9 H -0.02 0.02 0.05 -0.55 8.42 7.93 2qam41 LYS 9 HA -0.02 0.02 0.31 -0.75 4.32 3.88 2qam41 LYS 9 HB2 -0.02 -0.12 0.10 -0.04 1.87 1.79 2qam41 LYS 9 HB3 -0.01 0.04 -0.01 -0.04 1.79 1.77 2qam41 LYS 9 HG2 -0.01 0.04 -0.03 -0.04 1.46 1.43 2qam41 LYS 9 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.43 2qam41 LYS 9 HD2 -0.02 -0.00 -0.05 -0.04 1.69 1.58 2qam41 LYS 9 HD3 -0.02 -0.09 -0.10 -0.04 1.68 1.43 2qam41 LYS 9 HE2 -0.04 0.04 -0.43 -0.04 2.99 2.52 2qam41 LYS 9 HE3 -0.02 -0.01 -0.12 -0.04 2.99 2.80 2qam41 LEU 10 H -0.05 0.08 0.03 -0.55 8.37 7.88 2qam41 LEU 10 HA -0.12 0.18 0.60 -0.75 4.35 4.25 2qam41 LEU 10 HB2 -0.34 -0.02 -0.09 -0.04 1.64 1.15 2qam41 LEU 10 HB3 -0.67 -0.18 0.13 -0.04 1.64 0.88 2qam41 LEU 10 HG -0.17 0.31 0.05 -0.04 1.64 1.79 2qam41 LEU 10 HD13 -0.43 -0.01 -0.03 -0.04 0.93 0.41 2qam41 LEU 10 HD23 -0.17 -0.03 -0.00 -0.04 0.89 0.65 2qam41 CYS 11 H -0.15 0.05 0.13 -0.55 8.50 7.99 2qam41 CYS 11 HA -0.00 0.27 0.69 -0.75 4.58 4.78 2qam41 CYS 11 HB2 0.10 -0.00 0.19 -0.04 2.97 3.21 2qam41 CYS 11 HB3 0.19 0.10 0.09 -0.04 2.97 3.32 2qam41 ARG 12 H 0.03 0.19 0.16 -0.55 8.46 8.29 2qam41 ARG 12 HA 0.01 0.19 0.47 -0.75 4.34 4.27 2qam41 ARG 12 HB2 0.01 0.06 0.16 -0.04 1.90 2.10 2qam41 ARG 12 HB3 0.01 0.03 0.13 -0.04 1.80 1.93 2qam41 ARG 12 HG2 0.02 -0.06 0.06 -0.04 1.67 1.65 2qam41 ARG 12 HG3 0.02 0.02 -0.25 -0.04 1.67 1.42 2qam41 ARG 12 HD2 0.01 0.02 0.03 -0.04 3.22 3.24 2qam41 ARG 12 HD3 0.01 0.00 -0.01 -0.04 3.22 3.19 2qam41 ASN 13 H 0.07 -0.08 -0.60 -0.55 8.53 7.37 2qam41 ASN 13 HA 0.03 0.29 0.77 -0.75 4.76 5.10 2qam41 ASN 13 HB2 0.06 -0.08 0.01 -0.04 2.88 2.83 2qam41 ASN 13 HB3 0.03 -0.19 0.13 -0.04 2.79 2.71 2qam41 ASN 13 HD21 0.01 0.07 -0.09 -0.04 7.03 6.97 2qam41 ASN 13 HD22 0.01 -0.05 -0.12 -0.04 7.74 7.53 2qam41 CYS 14 H 0.04 0.40 -0.26 -0.55 8.50 8.14 2qam41 CYS 14 HA 0.06 0.27 0.83 -0.75 4.58 4.99 2qam41 CYS 14 HB2 0.01 0.12 0.14 -0.04 2.97 3.20 2qam41 CYS 14 HB3 0.02 0.04 -0.01 -0.04 2.97 2.98 2qam41 LYS 15 H 0.03 0.44 0.35 -0.55 8.42 8.68 2qam41 LYS 15 HA 0.01 0.22 0.75 -0.75 4.32 4.55 2qam41 LYS 15 HB2 0.01 0.03 -0.01 -0.04 1.87 1.86 2qam41 LYS 15 HB3 0.01 -0.12 0.14 -0.04 1.79 1.78 2qam41 LYS 15 HG2 0.01 -0.04 -0.12 -0.04 1.46 1.26 2qam41 LYS 15 HG3 0.01 0.04 -0.58 -0.04 1.46 0.89 2qam41 LYS 15 HD2 0.01 0.04 0.02 -0.04 1.69 1.71 2qam41 LYS 15 HD3 0.01 -0.02 -0.06 -0.04 1.68 1.56 2qam41 LYS 15 HE2 0.00 0.07 -0.03 -0.04 2.99 2.99 2qam41 LYS 15 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.91 2qam41 ILE 16 H 0.01 -0.25 0.21 -0.55 8.25 7.67 2qam41 ILE 16 HA 0.01 0.11 0.50 -0.75 4.18 4.04 2qam41 ILE 16 HB 0.00 0.28 0.51 -0.04 1.89 2.65 2qam41 ILE 16 HG12 0.00 0.00 -0.18 -0.04 1.49 1.27 2qam41 ILE 16 HG13 0.01 -0.15 -0.76 -0.04 1.21 0.26 2qam41 ILE 16 HG23 0.00 0.00 -0.03 -0.04 0.93 0.86 2qam41 ILE 16 HD13 -0.00 -0.01 -0.07 -0.04 0.88 0.76 2qam41 VAL 17 H 0.01 -0.13 -0.03 -0.55 8.24 7.53 2qam41 VAL 17 HA 0.00 0.15 0.50 -0.75 4.13 4.03 2qam41 VAL 17 HB 0.01 -0.04 -0.08 -0.04 2.12 1.96 2qam41 VAL 17 HG13 0.00 0.01 -0.18 -0.04 0.97 0.76 2qam41 VAL 17 HG23 0.01 -0.02 -0.08 -0.04 0.95 0.81 2qam41 LYS 18 H 0.00 0.17 0.04 -0.55 8.42 8.07 2qam41 LYS 18 HA 0.00 0.23 0.92 -0.75 4.32 4.71 2qam41 LYS 18 HB2 0.00 0.06 -0.10 -0.04 1.87 1.80 2qam41 LYS 18 HB3 0.00 -0.03 0.12 -0.04 1.79 1.84 2qam41 LYS 18 HG2 0.00 -0.01 -0.42 -0.04 1.46 0.98 2qam41 LYS 18 HG3 0.00 0.01 -0.36 -0.04 1.46 1.06 2qam41 LYS 18 HD2 0.00 0.01 -0.09 -0.04 1.69 1.57 2qam41 LYS 18 HD3 0.00 -0.02 -0.07 -0.04 1.68 1.55 2qam41 LYS 18 HE2 0.00 0.02 -0.14 -0.04 2.99 2.83 2qam41 LYS 18 HE3 0.00 0.04 -0.13 -0.04 2.99 2.86 2qam41 ARG 19 H 0.00 0.32 0.07 -0.55 8.46 8.30 2qam41 ARG 19 HA 0.00 0.17 0.79 -0.75 4.34 4.54 2qam41 ARG 19 HB2 0.00 -0.00 0.05 -0.04 1.90 1.90 2qam41 ARG 19 HB3 0.00 0.01 0.03 -0.04 1.80 1.80 2qam41 ARG 19 HG2 0.00 0.04 -0.21 -0.04 1.67 1.46 2qam41 ARG 19 HG3 0.00 -0.02 -0.22 -0.04 1.67 1.40 2qam41 ARG 19 HD2 0.00 0.02 -0.05 -0.04 3.22 3.15 2qam41 ARG 19 HD3 0.00 0.01 -0.04 -0.04 3.22 3.16 2qam41 ASP 20 H 0.00 0.17 0.09 -0.55 8.40 8.12 2qam41 ASP 20 HA 0.00 0.05 0.38 -0.75 4.63 4.31 2qam41 ASP 20 HB2 0.00 0.09 -0.16 -0.04 2.71 2.60 2qam41 ASP 20 HB3 0.00 -0.00 0.19 -0.04 2.70 2.85 2qam41 GLY 21 H 0.00 -0.11 0.43 -0.55 8.43 8.21 2qam41 GLY 21 HA2 0.00 0.17 0.58 -0.51 4.01 4.26 2qam41 GLY 21 HA3 0.00 -0.00 0.26 -0.51 4.01 3.76 2qam41 VAL 22 H 0.00 0.01 0.30 -0.55 8.24 8.01 2qam41 VAL 22 HA 0.00 0.07 0.62 -0.75 4.13 4.07 2qam41 VAL 22 HB 0.00 -0.04 0.02 -0.04 2.12 2.06 2qam41 VAL 22 HG13 0.00 0.01 0.05 -0.04 0.97 0.99 2qam41 VAL 22 HG23 0.00 -0.03 0.22 -0.04 0.95 1.11 2qam41 ILE 23 H 0.00 0.12 0.13 -0.55 8.25 7.95 2qam41 ILE 23 HA 0.00 0.12 0.45 -0.75 4.18 4.00 2qam41 ILE 23 HB 0.00 -0.17 0.22 -0.04 1.89 1.90 2qam41 ILE 23 HG12 0.00 0.04 -0.04 -0.04 1.49 1.45 2qam41 ILE 23 HG13 0.00 0.02 0.10 -0.04 1.21 1.29 2qam41 ILE 23 HG23 0.00 0.03 -0.03 -0.04 0.93 0.89 2qam41 ILE 23 HD13 0.00 0.01 0.03 -0.04 0.88 0.89 2qam41 ARG 24 H 0.00 0.50 0.19 -0.55 8.46 8.60 2qam41 ARG 24 HA 0.01 -0.00 0.31 -0.75 4.34 3.90 2qam41 ARG 24 HB2 0.01 -0.01 0.02 -0.04 1.90 1.88 2qam41 ARG 24 HB3 0.01 0.07 0.15 -0.04 1.80 1.99 2qam41 ARG 24 HG2 0.01 0.02 0.08 -0.04 1.67 1.73 2qam41 ARG 24 HG3 0.00 -0.05 -0.01 -0.04 1.67 1.57 2qam41 ARG 24 HD2 0.00 -0.08 0.11 -0.04 3.22 3.22 2qam41 ARG 24 HD3 0.01 -0.01 0.00 -0.04 3.22 3.17 2qam41 VAL 25 H 0.01 0.51 0.15 -0.55 8.24 8.36 2qam41 VAL 25 HA 0.01 -0.09 0.87 -0.75 4.13 4.17 2qam41 VAL 25 HB 0.01 0.04 -0.07 -0.04 2.12 2.06 2qam41 VAL 25 HG13 0.03 -0.00 -0.22 -0.04 0.97 0.74 2qam41 VAL 25 HG23 0.00 0.06 -0.28 -0.04 0.95 0.69 2qam41 ILE 26 H 0.02 -0.14 0.26 -0.55 8.25 7.84 2qam41 ILE 26 HA 0.03 0.29 0.99 -0.75 4.18 4.74 2qam41 ILE 26 HB 0.01 -0.04 0.03 -0.04 1.89 1.85 2qam41 ILE 26 HG12 0.01 -0.25 -0.15 -0.04 1.49 1.06 2qam41 ILE 26 HG13 0.01 0.06 -0.08 -0.04 1.21 1.15 2qam41 ILE 26 HG23 0.01 0.03 -0.05 -0.04 0.93 0.88 2qam41 ILE 26 HD13 0.01 0.12 -0.28 -0.04 0.88 0.69 2qam41 CYS 27 H 0.02 0.30 0.08 -0.55 8.50 8.35 2qam41 CYS 27 HA 0.04 0.51 1.00 -0.75 4.58 5.38 2qam41 CYS 27 HB2 0.20 0.02 -0.18 -0.04 2.97 2.97 2qam41 CYS 27 HB3 0.02 0.21 0.11 -0.04 2.97 3.26 2qam41 SER 28 H 0.01 0.40 0.14 -0.55 8.46 8.46 2qam41 SER 28 HA -0.01 0.12 0.42 -0.75 4.49 4.27 2qam41 SER 28 HB2 -0.01 0.03 0.15 -0.04 3.95 4.08 2qam41 SER 28 HB3 -0.00 0.01 0.09 -0.04 3.93 3.98 2qam41 ALA 29 H -0.05 -0.11 -0.83 -0.55 8.40 6.87 2qam41 ALA 29 HA -0.04 0.25 0.88 -0.75 4.34 4.68 2qam41 ALA 29 HB3 -0.04 -0.04 0.01 -0.04 1.41 1.30 2qam41 GLU 30 H -0.37 0.02 0.05 -0.55 8.60 7.76 2qam41 GLU 30 HA -0.16 0.34 1.00 -0.75 4.29 4.71 2qam41 GLU 30 HB2 -0.94 -0.07 0.07 -0.04 2.09 1.12 2qam41 GLU 30 HB3 -0.39 -0.09 -0.04 -0.04 1.99 1.43 2qam41 GLU 30 HG2 -0.13 0.02 -0.17 -0.04 2.34 2.03 2qam41 GLU 30 HG3 -0.08 0.01 -0.03 -0.04 2.34 2.20 2qam41 PRO 31 HA -0.04 0.11 0.54 -0.51 4.44 4.54 2qam41 PRO 31 HB2 -0.02 0.05 0.05 -0.04 2.28 2.32 2qam41 PRO 31 HB3 -0.02 0.08 0.13 -0.04 2.02 2.16 2qam41 PRO 31 HG2 -0.03 0.06 0.09 -0.04 2.03 2.11 2qam41 PRO 31 HG3 -0.04 0.08 0.04 -0.04 2.03 2.07 2qam41 PRO 31 HD2 -0.06 0.08 0.24 -0.04 3.68 3.89 2qam41 PRO 31 HD3 -0.08 0.30 0.25 -0.04 3.65 4.08 2qam41 LYS 32 H -0.05 0.11 -0.17 -0.55 8.42 7.75 2qam41 LYS 32 HA 0.03 0.16 0.33 -0.75 4.32 4.09 2qam41 LYS 32 HB2 0.10 -0.03 -0.06 -0.04 1.87 1.83 2qam41 LYS 32 HB3 0.07 0.06 0.08 -0.04 1.79 1.95 2qam41 LYS 32 HG2 0.01 0.06 0.02 -0.04 1.46 1.51 2qam41 LYS 32 HG3 -0.01 -0.07 0.07 -0.04 1.46 1.40 2qam41 LYS 32 HD2 0.01 0.01 0.01 -0.04 1.69 1.67 2qam41 LYS 32 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.65 2qam41 LYS 32 HE2 0.03 0.03 0.01 -0.04 2.99 3.02 2qam41 LYS 32 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 2qam41 HIS 33 H 0.04 0.20 -0.87 -0.55 8.41 7.24 2qam41 HIS 33 HA 0.00 0.17 0.58 -0.75 4.63 4.63 2qam41 HIS 33 HB2 0.00 0.11 0.01 -0.04 3.26 3.34 2qam41 HIS 33 HB3 0.00 -0.05 -0.04 -0.04 3.20 3.07 2qam41 HIS 33 HD2 0.00 0.03 -0.43 -0.04 6.97 6.52 2qam41 HIS 33 HE1 0.00 -0.06 0.02 -0.04 7.75 7.67 2qam41 LYS 34 H 0.06 0.50 -0.06 -0.55 8.42 8.37 2qam41 LYS 34 HA 0.04 0.16 0.55 -0.75 4.32 4.31 2qam41 LYS 34 HB2 0.02 0.21 0.35 -0.04 1.87 2.41 2qam41 LYS 34 HB3 0.02 0.01 0.21 -0.04 1.79 1.98 2qam41 LYS 34 HG2 0.01 -0.02 0.18 -0.04 1.46 1.60 2qam41 LYS 34 HG3 0.02 -0.17 0.20 -0.04 1.46 1.46 2qam41 LYS 34 HD2 -0.01 -0.06 0.10 -0.04 1.69 1.68 2qam41 LYS 34 HD3 -0.00 0.01 0.25 -0.04 1.68 1.89 2qam41 LYS 34 HE2 0.01 0.09 0.11 -0.04 2.99 3.15 2qam41 LYS 34 HE3 0.00 -0.04 0.07 -0.04 2.99 2.98 2qam41 GLN 35 H 0.03 0.19 0.41 -0.55 8.47 8.55 2qam41 GLN 35 HA 0.02 0.08 0.67 -0.75 4.36 4.37 2qam41 GLN 35 HB2 0.01 -0.05 0.04 -0.04 2.15 2.11 2qam41 GLN 35 HB3 0.01 -0.04 0.02 -0.04 2.02 1.97 2qam41 GLN 35 HG2 0.01 -0.11 -0.08 -0.04 2.40 2.17 2qam41 GLN 35 HG3 0.02 -0.04 -0.29 -0.04 2.39 2.05 2qam41 GLN 35 HE21 -0.04 0.16 0.08 -0.04 6.97 7.13 2qam41 GLN 35 HE22 -0.02 -0.20 0.03 -0.04 7.69 7.46 2qam41 ARG 36 H 0.01 0.33 0.03 -0.55 8.46 8.27 2qam41 ARG 36 HA 0.01 -0.06 0.44 -0.75 4.34 3.97 2qam41 ARG 36 HB2 0.01 0.21 -0.34 -0.04 1.90 1.74 2qam41 ARG 36 HB3 0.00 -0.00 0.13 -0.04 1.80 1.89 2qam41 ARG 36 HG2 0.00 -0.19 0.12 -0.04 1.67 1.56 2qam41 ARG 36 HG3 0.01 0.04 0.11 -0.04 1.67 1.79 2qam41 ARG 36 HD2 0.00 -0.03 0.04 -0.04 3.22 3.19 2qam41 ARG 36 HD3 0.00 0.12 -0.01 -0.04 3.22 3.29 2qam41 GLN 37 H 0.00 0.08 0.10 -0.55 8.47 8.10 2qam41 GLN 37 HA 0.00 -0.10 0.31 -0.75 4.36 3.82 2qam41 GLN 37 HB2 0.00 -0.13 0.02 -0.04 2.15 2.01 2qam41 GLN 37 HB3 0.00 0.57 -0.11 -0.04 2.02 2.45 2qam41 GLN 37 HG2 0.00 -0.01 0.14 -0.04 2.40 2.49 2qam41 GLN 37 HG3 0.00 -0.08 0.04 -0.04 2.39 2.31 2qam41 GLN 37 HE21 0.00 -0.07 -0.10 -0.04 6.97 6.75 2qam41 GLN 37 HE22 0.00 -0.03 -0.05 -0.04 7.69 7.57 2qam41 GLY 38 H 0.00 -0.09 -0.63 -0.55 8.43 7.16 2qam41 GLY 38 HA2 0.00 0.04 0.22 -0.51 4.01 3.76 2qam41 GLY 38 HA3 0.00 0.13 0.19 -0.51 4.01 3.82