============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TRP 10 1.040 -3.494 1.458 -4.741 -99.200 -91.000 TRP6 10 1.020 -3.769 3.466 -6.021 -99.200 -91.000 HIS 17 0.900 -0.396 0.796 4.487 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2di2A11 ALA 1 HA 0.00 -0.04 0.14 -0.75 4.34 3.69 2di2A11 ALA 1 HB3 0.00 -0.00 0.05 -0.04 1.41 1.42 2di2A11 GLN 2 H 0.00 0.10 0.06 -0.55 8.47 8.09 2di2A11 GLN 2 HA 0.00 -0.02 0.33 -0.75 4.36 3.92 2di2A11 GLN 2 HB2 0.00 -0.08 -0.35 -0.04 2.15 1.68 2di2A11 GLN 2 HB3 0.00 0.07 0.22 -0.04 2.02 2.27 2di2A11 GLN 2 HG2 0.00 0.00 0.06 -0.04 2.40 2.43 2di2A11 GLN 2 HG3 0.00 -0.02 0.06 -0.04 2.39 2.39 2di2A11 GLN 2 HE21 0.00 0.00 0.02 -0.04 6.97 6.96 2di2A11 GLN 2 HE22 0.00 -0.02 0.00 -0.04 7.69 7.63 2di2A11 GLN 3 H 0.00 0.16 -0.13 -0.55 8.47 7.96 2di2A11 GLN 3 HA 0.00 0.10 0.59 -0.75 4.36 4.30 2di2A11 GLN 3 HB2 0.00 -0.13 0.03 -0.04 2.15 2.02 2di2A11 GLN 3 HB3 0.00 0.25 -0.30 -0.04 2.02 1.93 2di2A11 GLN 3 HG2 0.00 0.07 -0.42 -0.04 2.40 2.02 2di2A11 GLN 3 HG3 0.00 -0.09 -0.32 -0.04 2.39 1.95 2di2A11 GLN 3 HE21 0.00 -0.08 -0.13 -0.04 6.97 6.73 2di2A11 GLN 3 HE22 0.00 -0.02 -0.05 -0.04 7.69 7.58 2di2A11 ARG 4 H 0.01 0.11 0.09 -0.55 8.46 8.11 2di2A11 ARG 4 HA 0.01 0.00 0.27 -0.75 4.34 3.86 2di2A11 ARG 4 HB2 0.00 0.21 -0.13 -0.04 1.90 1.94 2di2A11 ARG 4 HB3 0.00 -0.12 0.18 -0.04 1.80 1.82 2di2A11 ARG 4 HG2 0.01 -0.05 -0.15 -0.04 1.67 1.43 2di2A11 ARG 4 HG3 0.01 0.05 -0.05 -0.04 1.67 1.64 2di2A11 ARG 4 HD2 0.01 0.01 0.05 -0.04 3.22 3.25 2di2A11 ARG 4 HD3 0.01 -0.04 0.09 -0.04 3.22 3.24 2di2A11 LYS 5 H 0.00 0.03 0.20 -0.55 8.42 8.10 2di2A11 LYS 5 HA 0.00 -0.01 0.36 -0.75 4.32 3.92 2di2A11 LYS 5 HB2 0.00 0.20 -0.49 -0.04 1.87 1.54 2di2A11 LYS 5 HB3 0.00 0.03 0.41 -0.04 1.79 2.19 2di2A11 LYS 5 HG2 0.00 -0.02 0.05 -0.04 1.46 1.45 2di2A11 LYS 5 HG3 0.00 -0.05 0.08 -0.04 1.46 1.45 2di2A11 LYS 5 HD2 0.00 -0.05 0.06 -0.04 1.69 1.67 2di2A11 LYS 5 HD3 0.00 0.05 0.01 -0.04 1.68 1.70 2di2A11 LYS 5 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 2di2A11 LYS 5 HE3 0.00 -0.01 0.01 -0.04 2.99 2.96 2di2A11 VAL 6 H 0.00 0.06 0.11 -0.55 8.24 7.86 2di2A11 VAL 6 HA 0.01 0.23 0.66 -0.75 4.13 4.27 2di2A11 VAL 6 HB 0.00 -0.13 -0.23 -0.04 2.12 1.72 2di2A11 VAL 6 HG13 0.01 -0.01 -0.03 -0.04 0.97 0.90 2di2A11 VAL 6 HG23 0.01 0.09 -0.65 -0.04 0.95 0.37 2di2A11 ILE 7 H 0.01 0.19 0.03 -0.55 8.25 7.93 2di2A11 ILE 7 HA 0.01 0.14 0.54 -0.75 4.18 4.12 2di2A11 ILE 7 HB 0.02 0.07 0.09 -0.04 1.89 2.03 2di2A11 ILE 7 HG12 0.06 -0.09 -0.05 -0.04 1.49 1.37 2di2A11 ILE 7 HG13 0.04 0.09 0.01 -0.04 1.21 1.31 2di2A11 ILE 7 HG23 0.01 -0.01 -0.03 -0.04 0.93 0.85 2di2A11 ILE 7 HD13 0.06 -0.01 0.03 -0.04 0.88 0.92 2di2A11 ARG 8 H -0.01 0.35 0.10 -0.55 8.46 8.35 2di2A11 ARG 8 HA -0.12 0.16 0.42 -0.75 4.34 4.04 2di2A11 ARG 8 HB2 -0.04 0.08 -0.67 -0.04 1.90 1.23 2di2A11 ARG 8 HB3 -0.02 -0.08 -0.21 -0.04 1.80 1.45 2di2A11 ARG 8 HG2 0.01 0.03 0.04 -0.04 1.67 1.71 2di2A11 ARG 8 HG3 0.02 -0.10 -0.14 -0.04 1.67 1.41 2di2A11 ARG 8 HD2 0.03 -0.03 -0.03 -0.04 3.22 3.15 2di2A11 ARG 8 HD3 0.00 0.31 -0.02 -0.04 3.22 3.47 2di2A11 CYS 9 H -0.18 1.10 0.11 -0.55 8.50 8.98 2di2A11 CYS 9 HA -0.01 -0.26 0.47 -0.75 4.58 4.03 2di2A11 CYS 9 HB2 -0.25 -0.14 -0.26 -0.04 2.97 2.28 2di2A11 CYS 9 HB3 -0.42 0.09 -0.60 -0.04 2.97 2.00 2di2A11 TRP 10 H 0.46 0.05 0.03 -0.55 7.97 7.96 2di2A11 TRP 10 HA -0.03 0.16 0.28 -0.75 4.62 4.28 2di2A11 TRP 10 HB2 -0.01 0.10 0.06 -0.04 3.23 3.34 2di2A11 TRP 10 HB3 -0.02 -0.01 0.10 -0.04 3.23 3.25 2di2A11 TRP 10 HD1 -0.02 -0.11 0.14 -0.04 7.22 7.19 2di2A11 TRP 10 HE1 -0.00 -0.09 0.07 -0.04 10.20 10.13 2di2A11 TRP 10 HE3 -0.00 0.06 -0.13 -0.04 7.59 7.47 2di2A11 TRP 10 HZ2 0.00 -0.00 -0.03 -0.04 7.44 7.37 2di2A11 TRP 10 HZ3 0.00 0.07 -0.03 -0.04 7.13 7.12 2di2A11 TRP 10 HH2 0.00 0.04 -0.02 -0.04 7.19 7.17 2di2A11 ALA 11 H -1.00 -0.26 -0.72 -0.55 8.40 5.88 2di2A11 ALA 11 HA -0.82 0.12 0.41 -0.75 4.34 3.30 2di2A11 ALA 11 HB3 -0.72 -0.08 -0.09 -0.04 1.41 0.48 2di2A11 CYS 12 H -0.24 0.11 -0.10 -0.55 8.50 7.72 2di2A11 CYS 12 HA -0.07 0.12 0.72 -0.75 4.58 4.61 2di2A11 CYS 12 HB2 0.05 -0.09 0.06 -0.04 2.97 2.95 2di2A11 CYS 12 HB3 0.01 -0.18 0.08 -0.04 2.97 2.84 2di2A11 GLY 13 H -0.10 0.23 0.07 -0.55 8.43 8.09 2di2A11 GLY 13 HA2 -0.01 0.06 0.25 -0.51 4.01 3.80 2di2A11 GLY 13 HA3 -0.01 0.18 0.83 -0.51 4.01 4.50 2di2A11 LYS 14 H -0.03 -0.02 -0.06 -0.55 8.42 7.75 2di2A11 LYS 14 HA 0.00 0.16 0.71 -0.75 4.32 4.44 2di2A11 LYS 14 HB2 0.11 -0.07 -0.01 -0.04 1.87 1.85 2di2A11 LYS 14 HB3 0.06 0.08 -0.06 -0.04 1.79 1.82 2di2A11 LYS 14 HG2 0.02 0.05 -0.07 -0.04 1.46 1.42 2di2A11 LYS 14 HG3 0.02 -0.01 -0.28 -0.04 1.46 1.14 2di2A11 LYS 14 HD2 0.02 0.03 -0.09 -0.04 1.69 1.61 2di2A11 LYS 14 HD3 0.07 -0.05 -0.08 -0.04 1.68 1.58 2di2A11 LYS 14 HE2 0.03 0.01 -0.04 -0.04 2.99 2.95 2di2A11 LYS 14 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 2di2A11 GLU 15 H 0.00 0.17 0.13 -0.55 8.60 8.36 2di2A11 GLU 15 HA -0.04 -0.01 0.32 -0.75 4.29 3.81 2di2A11 GLU 15 HB2 0.01 0.05 0.13 -0.04 2.09 2.24 2di2A11 GLU 15 HB3 0.00 -0.05 -0.07 -0.04 1.99 1.83 2di2A11 GLU 15 HG2 -0.01 0.03 -0.01 -0.04 2.34 2.32 2di2A11 GLU 15 HG3 0.00 0.06 0.09 -0.04 2.34 2.46 2di2A11 GLY 16 H -0.04 0.20 0.03 -0.55 8.43 8.08 2di2A11 GLY 16 HA2 0.06 0.02 0.29 -0.51 4.01 3.87 2di2A11 GLY 16 HA3 0.14 0.14 0.47 -0.51 4.01 4.25 2di2A11 HIS 17 H -0.23 0.24 0.21 -0.55 8.41 8.08 2di2A11 HIS 17 HA 0.01 0.15 0.71 -0.75 4.63 4.75 2di2A11 HIS 17 HB2 -0.00 -0.04 0.12 -0.04 3.26 3.29 2di2A11 HIS 17 HB3 -0.00 0.13 -0.26 -0.04 3.20 3.03 2di2A11 HIS 17 HD2 -0.04 0.15 -0.17 -0.04 6.97 6.86 2di2A11 HIS 17 HE1 -0.03 0.01 -0.13 -0.04 7.75 7.56 2di2A11 SER 18 H 0.12 0.19 0.19 -0.55 8.46 8.41 2di2A11 SER 18 HA -0.02 0.12 1.01 -0.75 4.49 4.84 2di2A11 SER 18 HB2 0.10 -0.03 0.05 -0.04 3.95 4.02 2di2A11 SER 18 HB3 0.12 0.01 0.18 -0.04 3.93 4.19 2di2A11 ALA 19 H 0.12 0.14 0.23 -0.55 8.40 8.34 2di2A11 ALA 19 HA -0.19 0.11 0.50 -0.75 4.34 4.01 2di2A11 ALA 19 HB3 -0.58 0.02 0.10 -0.04 1.41 0.91 2di2A11 ARG 20 H 0.18 0.02 -0.03 -0.55 8.46 8.08 2di2A11 ARG 20 HA 0.10 0.10 0.32 -0.75 4.34 4.11 2di2A11 ARG 20 HB2 0.13 -0.03 0.12 -0.04 1.90 2.08 2di2A11 ARG 20 HB3 0.08 -0.04 -0.03 -0.04 1.80 1.78 2di2A11 ARG 20 HG2 0.05 0.02 -0.05 -0.04 1.67 1.65 2di2A11 ARG 20 HG3 0.06 0.06 0.12 -0.04 1.67 1.87 2di2A11 ARG 20 HD2 0.07 0.03 0.04 -0.04 3.22 3.32 2di2A11 ARG 20 HD3 0.08 -0.05 0.03 -0.04 3.22 3.24 2di2A11 GLN 21 H 0.07 -0.04 -0.93 -0.55 8.47 7.02 2di2A11 GLN 21 HA 0.02 0.22 0.85 -0.75 4.36 4.69 2di2A11 GLN 21 HB2 0.05 -0.12 -0.11 -0.04 2.15 1.92 2di2A11 GLN 21 HB3 0.05 -0.02 -0.02 -0.04 2.02 1.99 2di2A11 GLN 21 HG2 0.02 0.08 0.06 -0.04 2.40 2.51 2di2A11 GLN 21 HG3 0.02 -0.03 0.01 -0.04 2.39 2.35 2di2A11 GLN 21 HE21 -0.00 0.02 0.05 -0.04 6.97 7.00 2di2A11 GLN 21 HE22 -0.02 -0.02 0.06 -0.04 7.69 7.67 2di2A11 CYS 22 H 0.03 0.19 0.10 -0.55 8.50 8.27 2di2A11 CYS 22 HA -0.03 0.09 0.68 -0.75 4.58 4.57 2di2A11 CYS 22 HB2 0.21 0.25 0.02 -0.04 2.97 3.41 2di2A11 CYS 22 HB3 -0.07 -0.12 0.08 -0.04 2.97 2.81 2di2A11 ARG 23 H -0.06 0.18 0.09 -0.55 8.46 8.12 2di2A11 ARG 23 HA -0.05 0.18 0.58 -0.75 4.34 4.29 2di2A11 ARG 23 HB2 -0.05 0.04 0.10 -0.04 1.90 1.96 2di2A11 ARG 23 HB3 -0.05 -0.01 0.16 -0.04 1.80 1.87 2di2A11 ARG 23 HG2 -0.03 -0.00 0.07 -0.04 1.67 1.67 2di2A11 ARG 23 HG3 -0.04 -0.01 0.14 -0.04 1.67 1.72 2di2A11 ARG 23 HD2 -0.03 0.03 -0.07 -0.04 3.22 3.11 2di2A11 ARG 23 HD3 -0.02 -0.00 -0.00 -0.04 3.22 3.15 2di2A11 ALA 24 H -0.10 0.18 -0.90 -0.55 8.40 7.04 2di2A11 ALA 24 HA -0.07 0.18 0.79 -0.75 4.34 4.49 2di2A11 ALA 24 HB3 -0.07 0.04 -0.15 -0.04 1.41 1.20 2di2A11 PRO 25 HA -0.26 0.08 0.42 -0.51 4.44 4.17 2di2A11 PRO 25 HB2 -0.06 0.06 -0.02 -0.04 2.28 2.22 2di2A11 PRO 25 HB3 -0.12 0.02 0.06 -0.04 2.02 1.95 2di2A11 PRO 25 HG2 -0.05 0.06 -0.09 -0.04 2.03 1.90 2di2A11 PRO 25 HG3 -0.05 0.07 -0.03 -0.04 2.03 1.98 2di2A11 PRO 25 HD2 -0.07 0.36 -0.64 -0.04 3.68 3.30 2di2A11 PRO 25 HD3 -0.10 0.13 -0.15 -0.04 3.65 3.49 2di2A11 ARG 26 H -0.07 0.07 -0.59 -0.55 8.46 7.32 2di2A11 ARG 26 HA -0.03 0.06 0.23 -0.75 4.34 3.85 2di2A11 ARG 26 HB2 -0.04 -0.08 -0.07 -0.04 1.90 1.67 2di2A11 ARG 26 HB3 -0.02 0.08 -0.07 -0.04 1.80 1.74 2di2A11 ARG 26 HG2 -0.04 -0.03 0.00 -0.04 1.67 1.56 2di2A11 ARG 26 HG3 -0.04 0.02 0.02 -0.04 1.67 1.63 2di2A11 ARG 26 HD2 -0.02 0.02 -0.02 -0.04 3.22 3.16 2di2A11 ARG 26 HD3 -0.02 0.02 0.00 -0.04 3.22 3.17 2di2A11 ARG 27 H -0.09 0.24 -0.73 -0.55 8.46 7.34 2di2A11 ARG 27 HA -0.03 0.08 0.32 -0.75 4.34 3.95 2di2A11 ARG 27 HB2 0.00 0.16 -0.42 -0.04 1.90 1.60 2di2A11 ARG 27 HB3 0.03 -0.08 0.21 -0.04 1.80 1.93 2di2A11 ARG 27 HG2 0.06 -0.05 0.07 -0.04 1.67 1.71 2di2A11 ARG 27 HG3 -0.08 0.07 0.04 -0.04 1.67 1.66 2di2A11 ARG 27 HD2 0.10 -0.06 0.01 -0.04 3.22 3.24 2di2A11 ARG 27 HD3 0.14 -0.10 0.02 -0.04 3.22 3.23 2di2A11 GLN 28 H -0.02 -0.14 -0.75 -0.55 8.47 7.01 2di2A11 GLN 28 HA -0.00 0.06 0.39 -0.75 4.36 4.06 2di2A11 GLN 28 HB2 -0.00 0.21 -0.49 -0.04 2.15 1.83 2di2A11 GLN 28 HB3 -0.00 -0.06 0.05 -0.04 2.02 1.97 2di2A11 GLN 28 HG2 0.00 -0.06 0.16 -0.04 2.40 2.46 2di2A11 GLN 28 HG3 0.01 0.05 0.11 -0.04 2.39 2.52 2di2A11 GLN 28 HE21 -0.00 0.03 0.13 -0.04 6.97 7.09 2di2A11 GLN 28 HE22 0.00 -0.04 0.04 -0.04 7.69 7.65 2di2A11 GLY 29 H -0.02 0.10 -0.04 -0.55 8.43 7.92 2di2A11 GLY 29 HA2 -0.01 0.08 0.20 -0.51 4.01 3.76 2di2A11 GLY 29 HA3 -0.02 0.05 0.20 -0.51 4.01 3.73