============================================================================= 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 -3.364 1.664 -5.093 -99.200 -91.000 TRP6 10 1.020 -5.505 1.079 -4.199 -99.200 -91.000 HIS 17 0.900 -0.338 1.060 4.244 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2di2A9 ALA 1 HA 0.01 0.01 0.13 -0.75 4.34 3.73 2di2A9 ALA 1 HB3 0.01 0.00 0.06 -0.04 1.41 1.44 2di2A9 GLN 2 H 0.01 0.17 0.09 -0.55 8.47 8.20 2di2A9 GLN 2 HA 0.01 0.01 0.32 -0.75 4.36 3.94 2di2A9 GLN 2 HB2 0.01 -0.07 -0.47 -0.04 2.15 1.57 2di2A9 GLN 2 HB3 0.01 0.14 0.31 -0.04 2.02 2.43 2di2A9 GLN 2 HG2 0.01 -0.02 0.14 -0.04 2.40 2.48 2di2A9 GLN 2 HG3 0.00 -0.01 0.04 -0.04 2.39 2.38 2di2A9 GLN 2 HE21 0.00 -0.01 0.03 -0.04 6.97 6.95 2di2A9 GLN 2 HE22 0.00 -0.00 0.03 -0.04 7.69 7.68 2di2A9 GLN 3 H 0.01 0.13 -0.13 -0.55 8.47 7.92 2di2A9 GLN 3 HA 0.01 0.01 0.30 -0.75 4.36 3.92 2di2A9 GLN 3 HB2 0.01 -0.00 -0.10 -0.04 2.15 2.02 2di2A9 GLN 3 HB3 0.01 0.22 -0.16 -0.04 2.02 2.04 2di2A9 GLN 3 HG2 0.01 -0.07 -0.44 -0.04 2.40 1.86 2di2A9 GLN 3 HG3 0.01 -0.02 -0.07 -0.04 2.39 2.27 2di2A9 GLN 3 HE21 0.01 -0.05 -0.11 -0.04 6.97 6.78 2di2A9 GLN 3 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.62 2di2A9 ARG 4 H 0.01 0.53 0.43 -0.55 8.46 8.88 2di2A9 ARG 4 HA 0.01 0.02 0.39 -0.75 4.34 4.00 2di2A9 ARG 4 HB2 0.01 0.08 -0.75 -0.04 1.90 1.19 2di2A9 ARG 4 HB3 0.01 -0.20 0.27 -0.04 1.80 1.84 2di2A9 ARG 4 HG2 0.00 -0.03 -0.03 -0.04 1.67 1.58 2di2A9 ARG 4 HG3 0.00 0.04 -0.02 -0.04 1.67 1.65 2di2A9 ARG 4 HD2 0.00 -0.01 -0.05 -0.04 3.22 3.13 2di2A9 ARG 4 HD3 0.01 -0.02 -0.08 -0.04 3.22 3.09 2di2A9 LYS 5 H 0.01 0.35 0.12 -0.55 8.42 8.34 2di2A9 LYS 5 HA 0.01 -0.00 0.25 -0.75 4.32 3.82 2di2A9 LYS 5 HB2 0.01 0.30 0.49 -0.04 1.87 2.63 2di2A9 LYS 5 HB3 0.01 -0.08 -0.19 -0.04 1.79 1.49 2di2A9 LYS 5 HG2 0.01 -0.04 0.08 -0.04 1.46 1.46 2di2A9 LYS 5 HG3 0.01 -0.03 0.03 -0.04 1.46 1.42 2di2A9 LYS 5 HD2 0.01 -0.04 0.00 -0.04 1.69 1.61 2di2A9 LYS 5 HD3 0.01 0.06 0.08 -0.04 1.68 1.79 2di2A9 LYS 5 HE2 0.00 0.03 0.04 -0.04 2.99 3.02 2di2A9 LYS 5 HE3 0.00 -0.04 0.02 -0.04 2.99 2.94 2di2A9 VAL 6 H 0.01 0.21 0.15 -0.55 8.24 8.06 2di2A9 VAL 6 HA 0.01 0.20 0.70 -0.75 4.13 4.29 2di2A9 VAL 6 HB 0.00 -0.11 0.03 -0.04 2.12 2.00 2di2A9 VAL 6 HG13 0.01 0.05 -0.01 -0.04 0.97 0.98 2di2A9 VAL 6 HG23 0.00 0.01 -0.08 -0.04 0.95 0.84 2di2A9 ILE 7 H 0.01 0.20 0.07 -0.55 8.25 7.97 2di2A9 ILE 7 HA 0.04 0.13 0.57 -0.75 4.18 4.17 2di2A9 ILE 7 HB 0.04 0.06 0.12 -0.04 1.89 2.06 2di2A9 ILE 7 HG12 -0.01 -0.12 0.10 -0.04 1.49 1.43 2di2A9 ILE 7 HG13 0.13 0.03 0.07 -0.04 1.21 1.40 2di2A9 ILE 7 HG23 -0.02 0.02 0.08 -0.04 0.93 0.97 2di2A9 ILE 7 HD13 0.07 0.01 0.02 -0.04 0.88 0.94 2di2A9 ARG 8 H 0.00 0.50 -0.10 -0.55 8.46 8.31 2di2A9 ARG 8 HA -0.10 0.17 0.22 -0.75 4.34 3.87 2di2A9 ARG 8 HB2 -0.03 0.08 -0.66 -0.04 1.90 1.25 2di2A9 ARG 8 HB3 -0.01 0.00 -0.16 -0.04 1.80 1.59 2di2A9 ARG 8 HG2 0.02 -0.07 -0.11 -0.04 1.67 1.46 2di2A9 ARG 8 HG3 -0.00 -0.03 -0.09 -0.04 1.67 1.51 2di2A9 ARG 8 HD2 0.01 0.08 0.00 -0.04 3.22 3.27 2di2A9 ARG 8 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 2di2A9 CYS 9 H -0.25 0.83 -0.13 -0.55 8.50 8.41 2di2A9 CYS 9 HA -0.44 -0.25 0.46 -0.75 4.58 3.59 2di2A9 CYS 9 HB2 -1.46 0.20 -0.15 -0.04 2.97 1.51 2di2A9 CYS 9 HB3 -0.37 -0.21 0.01 -0.04 2.97 2.35 2di2A9 TRP 10 H 0.09 0.07 -0.02 -0.55 7.97 7.56 2di2A9 TRP 10 HA -0.03 0.15 0.21 -0.75 4.62 4.20 2di2A9 TRP 10 HB2 -0.02 0.11 0.06 -0.04 3.23 3.34 2di2A9 TRP 10 HB3 -0.03 -0.06 0.12 -0.04 3.23 3.22 2di2A9 TRP 10 HD1 -0.01 0.11 -0.71 -0.04 7.22 6.58 2di2A9 TRP 10 HE1 -0.00 0.08 -0.07 -0.04 10.20 10.17 2di2A9 TRP 10 HE3 -0.02 0.04 0.08 -0.04 7.59 7.64 2di2A9 TRP 10 HZ2 0.00 0.10 -0.00 -0.04 7.44 7.50 2di2A9 TRP 10 HZ3 -0.01 0.06 0.05 -0.04 7.13 7.19 2di2A9 TRP 10 HH2 -0.00 0.07 0.04 -0.04 7.19 7.26 2di2A9 ALA 11 H -1.00 -0.26 -0.65 -0.55 8.40 5.95 2di2A9 ALA 11 HA 0.05 0.14 0.52 -0.75 4.34 4.30 2di2A9 ALA 11 HB3 -0.49 -0.04 0.09 -0.04 1.41 0.93 2di2A9 CYS 12 H -0.18 0.52 -0.04 -0.55 8.50 8.25 2di2A9 CYS 12 HA -0.01 0.17 0.90 -0.75 4.58 4.89 2di2A9 CYS 12 HB2 0.01 -0.16 0.21 -0.04 2.97 2.98 2di2A9 CYS 12 HB3 0.06 0.01 0.03 -0.04 2.97 3.03 2di2A9 GLY 13 H -0.08 0.01 0.26 -0.55 8.43 8.08 2di2A9 GLY 13 HA2 -0.00 0.04 0.29 -0.51 4.01 3.82 2di2A9 GLY 13 HA3 0.01 0.15 0.82 -0.51 4.01 4.48 2di2A9 LYS 14 H -0.02 -0.10 0.06 -0.55 8.42 7.80 2di2A9 LYS 14 HA 0.02 0.21 0.81 -0.75 4.32 4.60 2di2A9 LYS 14 HB2 0.16 -0.08 0.03 -0.04 1.87 1.94 2di2A9 LYS 14 HB3 0.17 0.02 -0.12 -0.04 1.79 1.81 2di2A9 LYS 14 HG2 0.03 0.08 0.03 -0.04 1.46 1.56 2di2A9 LYS 14 HG3 0.04 -0.00 -0.08 -0.04 1.46 1.37 2di2A9 LYS 14 HD2 0.04 -0.04 -0.04 -0.04 1.69 1.61 2di2A9 LYS 14 HD3 0.06 0.05 -0.04 -0.04 1.68 1.71 2di2A9 LYS 14 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 2di2A9 LYS 14 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2di2A9 GLU 15 H 0.01 0.27 0.13 -0.55 8.60 8.47 2di2A9 GLU 15 HA -0.04 -0.02 0.40 -0.75 4.29 3.87 2di2A9 GLU 15 HB2 -0.00 0.04 0.01 -0.04 2.09 2.09 2di2A9 GLU 15 HB3 0.01 0.09 0.15 -0.04 1.99 2.20 2di2A9 GLU 15 HG2 0.01 0.02 -0.37 -0.04 2.34 1.96 2di2A9 GLU 15 HG3 -0.00 -0.11 -0.13 -0.04 2.34 2.06 2di2A9 GLY 16 H -0.04 0.25 0.10 -0.55 8.43 8.19 2di2A9 GLY 16 HA2 0.03 0.00 0.35 -0.51 4.01 3.88 2di2A9 GLY 16 HA3 0.08 0.16 0.66 -0.51 4.01 4.41 2di2A9 HIS 17 H -0.00 0.20 0.02 -0.55 8.41 8.08 2di2A9 HIS 17 HA -0.04 0.23 0.94 -0.75 4.63 5.02 2di2A9 HIS 17 HB2 -0.07 -0.03 0.07 -0.04 3.26 3.19 2di2A9 HIS 17 HB3 -0.04 0.06 -0.11 -0.04 3.20 3.06 2di2A9 HIS 17 HD2 -0.14 0.09 -0.18 -0.04 6.97 6.70 2di2A9 HIS 17 HE1 -0.05 -0.01 -0.07 -0.04 7.75 7.58 2di2A9 SER 18 H -0.00 0.19 0.19 -0.55 8.46 8.30 2di2A9 SER 18 HA -0.31 0.11 1.02 -0.75 4.49 4.55 2di2A9 SER 18 HB2 -0.04 0.12 0.04 -0.04 3.95 4.04 2di2A9 SER 18 HB3 -0.06 0.05 0.12 -0.04 3.93 4.00 2di2A9 ALA 19 H -1.07 0.08 0.19 -0.55 8.40 7.06 2di2A9 ALA 19 HA -0.57 0.12 0.39 -0.75 4.34 3.53 2di2A9 ALA 19 HB3 -2.27 -0.02 0.14 -0.04 1.41 -0.79 2di2A9 ARG 20 H -0.55 0.04 -0.06 -0.55 8.46 7.34 2di2A9 ARG 20 HA -0.04 0.09 0.31 -0.75 4.34 3.95 2di2A9 ARG 20 HB2 0.09 -0.03 0.11 -0.04 1.90 2.03 2di2A9 ARG 20 HB3 -0.01 -0.06 0.00 -0.04 1.80 1.68 2di2A9 ARG 20 HG2 0.03 0.01 -0.09 -0.04 1.67 1.58 2di2A9 ARG 20 HG3 0.03 0.06 0.06 -0.04 1.67 1.77 2di2A9 ARG 20 HD2 0.14 -0.03 0.03 -0.04 3.22 3.32 2di2A9 ARG 20 HD3 0.08 -0.00 0.00 -0.04 3.22 3.26 2di2A9 GLN 21 H -0.11 -0.07 -0.54 -0.55 8.47 7.20 2di2A9 GLN 21 HA -0.03 0.12 0.60 -0.75 4.36 4.30 2di2A9 GLN 21 HB2 -0.02 -0.15 0.13 -0.04 2.15 2.07 2di2A9 GLN 21 HB3 0.03 -0.06 0.04 -0.04 2.02 1.98 2di2A9 GLN 21 HG2 -0.01 0.08 0.07 -0.04 2.40 2.49 2di2A9 GLN 21 HG3 0.00 -0.02 0.03 -0.04 2.39 2.36 2di2A9 GLN 21 HE21 0.01 -0.00 0.03 -0.04 6.97 6.96 2di2A9 GLN 21 HE22 -0.00 0.02 0.02 -0.04 7.69 7.69 2di2A9 CYS 22 H -0.07 0.50 0.13 -0.55 8.50 8.51 2di2A9 CYS 22 HA -0.01 -0.11 0.38 -0.75 4.58 4.09 2di2A9 CYS 22 HB2 -0.09 -0.11 -0.01 -0.04 2.97 2.72 2di2A9 CYS 22 HB3 -0.10 0.08 0.19 -0.04 2.97 3.11 2di2A9 ARG 23 H -0.11 0.11 0.28 -0.55 8.46 8.18 2di2A9 ARG 23 HA -0.04 0.15 0.43 -0.75 4.34 4.12 2di2A9 ARG 23 HB2 -0.05 -0.02 0.15 -0.04 1.90 1.95 2di2A9 ARG 23 HB3 -0.06 0.08 0.16 -0.04 1.80 1.94 2di2A9 ARG 23 HG2 -0.12 -0.04 0.09 -0.04 1.67 1.56 2di2A9 ARG 23 HG3 -0.08 0.00 -0.30 -0.04 1.67 1.26 2di2A9 ARG 23 HD2 -0.05 -0.01 -0.03 -0.04 3.22 3.08 2di2A9 ARG 23 HD3 -0.05 0.02 0.03 -0.04 3.22 3.18 2di2A9 ALA 24 H -0.07 -0.06 -0.63 -0.55 8.40 7.10 2di2A9 ALA 24 HA -0.03 0.18 0.61 -0.75 4.34 4.35 2di2A9 ALA 24 HB3 -0.04 -0.03 0.01 -0.04 1.41 1.31 2di2A9 PRO 25 HA -0.01 0.18 0.37 -0.51 4.44 4.47 2di2A9 PRO 25 HB2 -0.00 -0.12 0.23 -0.04 2.28 2.35 2di2A9 PRO 25 HB3 -0.01 0.14 0.11 -0.04 2.02 2.22 2di2A9 PRO 25 HG2 -0.01 -0.14 0.08 -0.04 2.03 1.93 2di2A9 PRO 25 HG3 -0.01 0.11 0.10 -0.04 2.03 2.19 2di2A9 PRO 25 HD2 -0.02 0.04 0.19 -0.04 3.68 3.85 2di2A9 PRO 25 HD3 -0.02 0.44 0.27 -0.04 3.65 4.30 2di2A9 ARG 26 H -0.01 0.53 0.26 -0.55 8.46 8.68 2di2A9 ARG 26 HA 0.00 0.26 0.36 -0.75 4.34 4.21 2di2A9 ARG 26 HB2 0.02 -0.12 -0.35 -0.04 1.90 1.41 2di2A9 ARG 26 HB3 0.02 0.02 0.12 -0.04 1.80 1.91 2di2A9 ARG 26 HG2 0.03 0.12 0.17 -0.04 1.67 1.95 2di2A9 ARG 26 HG3 0.04 -0.07 0.05 -0.04 1.67 1.65 2di2A9 ARG 26 HD2 0.02 -0.02 0.14 -0.04 3.22 3.32 2di2A9 ARG 26 HD3 0.03 0.17 0.11 -0.04 3.22 3.49 2di2A9 ARG 27 H -0.01 -0.05 -0.87 -0.55 8.46 6.98 2di2A9 ARG 27 HA -0.00 -0.06 0.16 -0.75 4.34 3.68 2di2A9 ARG 27 HB2 0.01 0.06 -0.55 -0.04 1.90 1.37 2di2A9 ARG 27 HB3 0.00 0.02 0.19 -0.04 1.80 1.98 2di2A9 ARG 27 HG2 -0.00 -0.09 -0.06 -0.04 1.67 1.47 2di2A9 ARG 27 HG3 0.00 0.02 -0.06 -0.04 1.67 1.59 2di2A9 ARG 27 HD2 -0.00 0.04 0.02 -0.04 3.22 3.24 2di2A9 ARG 27 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 2di2A9 GLN 28 H 0.00 0.26 -0.22 -0.55 8.47 7.96 2di2A9 GLN 28 HA 0.00 0.11 0.69 -0.75 4.36 4.41 2di2A9 GLN 28 HB2 0.01 0.24 -0.27 -0.04 2.15 2.09 2di2A9 GLN 28 HB3 0.01 -0.07 -0.03 -0.04 2.02 1.88 2di2A9 GLN 28 HG2 0.01 -0.06 -0.05 -0.04 2.40 2.25 2di2A9 GLN 28 HG3 0.01 -0.03 0.01 -0.04 2.39 2.34 2di2A9 GLN 28 HE21 0.01 0.02 -0.00 -0.04 6.97 6.96 2di2A9 GLN 28 HE22 0.01 -0.05 0.03 -0.04 7.69 7.64 2di2A9 GLY 29 H 0.00 0.39 0.11 -0.55 8.43 8.38 2di2A9 GLY 29 HA2 0.00 0.07 0.18 -0.51 4.01 3.75 2di2A9 GLY 29 HA3 0.00 0.01 0.24 -0.51 4.01 3.75