============================================================================= 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 -3.102 1.592 -5.163 -99.200 -91.000 TRP6 10 1.020 -5.204 0.857 -4.292 -99.200 -91.000 HIS 17 0.900 -0.247 0.857 4.478 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2di2A10 ALA 1 HA 0.00 -0.07 0.15 -0.75 4.34 3.67 2di2A10 ALA 1 HB3 0.01 -0.02 0.00 -0.04 1.41 1.35 2di2A10 GLN 2 H 0.00 0.00 0.01 -0.55 8.47 7.94 2di2A10 GLN 2 HA 0.01 0.27 0.86 -0.75 4.36 4.75 2di2A10 GLN 2 HB2 0.00 -0.04 0.21 -0.04 2.15 2.28 2di2A10 GLN 2 HB3 0.00 -0.09 0.18 -0.04 2.02 2.08 2di2A10 GLN 2 HG2 0.00 -0.00 0.01 -0.04 2.40 2.37 2di2A10 GLN 2 HG3 0.00 0.16 -0.14 -0.04 2.39 2.38 2di2A10 GLN 2 HE21 0.00 0.03 -0.05 -0.04 6.97 6.91 2di2A10 GLN 2 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63 2di2A10 GLN 3 H 0.00 0.01 0.16 -0.55 8.47 8.10 2di2A10 GLN 3 HA -0.00 0.13 0.41 -0.75 4.36 4.14 2di2A10 GLN 3 HB2 0.01 -0.11 0.08 -0.04 2.15 2.08 2di2A10 GLN 3 HB3 0.01 0.45 0.14 -0.04 2.02 2.58 2di2A10 GLN 3 HG2 0.01 -0.26 -0.06 -0.04 2.40 2.04 2di2A10 GLN 3 HG3 0.01 -0.06 -0.06 -0.04 2.39 2.24 2di2A10 GLN 3 HE21 0.01 0.08 -0.03 -0.04 6.97 6.98 2di2A10 GLN 3 HE22 0.01 -0.08 -0.05 -0.04 7.69 7.52 2di2A10 ARG 4 H 0.00 0.10 0.16 -0.55 8.46 8.18 2di2A10 ARG 4 HA 0.00 0.05 0.35 -0.75 4.34 3.99 2di2A10 ARG 4 HB2 0.00 -0.02 -0.75 -0.04 1.90 1.10 2di2A10 ARG 4 HB3 0.00 0.04 0.06 -0.04 1.80 1.86 2di2A10 ARG 4 HG2 0.00 -0.02 0.08 -0.04 1.67 1.69 2di2A10 ARG 4 HG3 0.00 -0.00 -0.04 -0.04 1.67 1.58 2di2A10 ARG 4 HD2 0.00 0.00 -0.02 -0.04 3.22 3.17 2di2A10 ARG 4 HD3 0.00 0.03 0.06 -0.04 3.22 3.28 2di2A10 LYS 5 H 0.01 -0.05 -0.74 -0.55 8.42 7.08 2di2A10 LYS 5 HA 0.01 0.01 0.26 -0.75 4.32 3.85 2di2A10 LYS 5 HB2 0.01 -0.01 -0.73 -0.04 1.87 1.09 2di2A10 LYS 5 HB3 0.01 0.02 0.35 -0.04 1.79 2.13 2di2A10 LYS 5 HG2 0.01 0.01 0.02 -0.04 1.46 1.45 2di2A10 LYS 5 HG3 0.01 -0.01 0.02 -0.04 1.46 1.44 2di2A10 LYS 5 HD2 0.00 0.02 -0.08 -0.04 1.69 1.59 2di2A10 LYS 5 HD3 0.00 0.02 -0.03 -0.04 1.68 1.63 2di2A10 LYS 5 HE2 0.01 0.04 -0.05 -0.04 2.99 2.95 2di2A10 LYS 5 HE3 0.01 -0.07 -0.10 -0.04 2.99 2.79 2di2A10 VAL 6 H 0.01 0.11 -0.00 -0.55 8.24 7.80 2di2A10 VAL 6 HA 0.01 0.23 0.76 -0.75 4.13 4.37 2di2A10 VAL 6 HB -0.01 -0.04 -0.12 -0.04 2.12 1.91 2di2A10 VAL 6 HG13 0.00 0.00 0.02 -0.04 0.97 0.96 2di2A10 VAL 6 HG23 0.00 0.15 -0.45 -0.04 0.95 0.61 2di2A10 ILE 7 H 0.01 0.20 0.04 -0.55 8.25 7.95 2di2A10 ILE 7 HA 0.06 0.12 0.51 -0.75 4.18 4.12 2di2A10 ILE 7 HB 0.04 0.06 0.11 -0.04 1.89 2.07 2di2A10 ILE 7 HG12 0.05 -0.15 0.08 -0.04 1.49 1.43 2di2A10 ILE 7 HG13 0.16 0.05 0.05 -0.04 1.21 1.43 2di2A10 ILE 7 HG23 -0.01 -0.01 -0.00 -0.04 0.93 0.87 2di2A10 ILE 7 HD13 0.09 0.01 0.03 -0.04 0.88 0.97 2di2A10 ARG 8 H 0.00 0.62 -0.08 -0.55 8.46 8.45 2di2A10 ARG 8 HA -0.16 0.04 0.56 -0.75 4.34 4.02 2di2A10 ARG 8 HB2 -0.06 0.02 -0.74 -0.04 1.90 1.08 2di2A10 ARG 8 HB3 -0.03 -0.06 -0.13 -0.04 1.80 1.54 2di2A10 ARG 8 HG2 0.02 -0.11 -0.10 -0.04 1.67 1.44 2di2A10 ARG 8 HG3 -0.00 0.00 -0.10 -0.04 1.67 1.53 2di2A10 ARG 8 HD2 0.00 0.03 0.03 -0.04 3.22 3.24 2di2A10 ARG 8 HD3 0.02 0.00 0.05 -0.04 3.22 3.25 2di2A10 CYS 9 H -0.24 0.95 0.05 -0.55 8.50 8.71 2di2A10 CYS 9 HA -0.40 -0.38 0.45 -0.75 4.58 3.51 2di2A10 CYS 9 HB2 -0.28 -0.07 -0.11 -0.04 2.97 2.47 2di2A10 CYS 9 HB3 -0.63 0.09 -0.51 -0.04 2.97 1.88 2di2A10 TRP 10 H 0.15 0.05 -0.12 -0.55 7.97 7.50 2di2A10 TRP 10 HA -0.03 0.15 0.24 -0.75 4.62 4.23 2di2A10 TRP 10 HB2 -0.01 0.09 0.04 -0.04 3.23 3.31 2di2A10 TRP 10 HB3 -0.02 -0.05 0.09 -0.04 3.23 3.20 2di2A10 TRP 10 HD1 -0.00 0.10 -0.61 -0.04 7.22 6.66 2di2A10 TRP 10 HE1 0.00 0.08 -0.09 -0.04 10.20 10.16 2di2A10 TRP 10 HE3 -0.02 0.03 0.06 -0.04 7.59 7.62 2di2A10 TRP 10 HZ2 0.01 0.11 -0.03 -0.04 7.44 7.48 2di2A10 TRP 10 HZ3 -0.00 0.04 0.05 -0.04 7.13 7.17 2di2A10 TRP 10 HH2 0.00 0.06 0.01 -0.04 7.19 7.22 2di2A10 ALA 11 H -1.20 -0.24 -0.78 -0.55 8.40 5.64 2di2A10 ALA 11 HA 0.00 0.09 0.39 -0.75 4.34 4.06 2di2A10 ALA 11 HB3 -0.48 -0.04 0.03 -0.04 1.41 0.88 2di2A10 CYS 12 H -0.15 1.08 -0.16 -0.55 8.50 8.72 2di2A10 CYS 12 HA -0.01 0.21 0.93 -0.75 4.58 4.96 2di2A10 CYS 12 HB2 0.03 -0.22 0.17 -0.04 2.97 2.90 2di2A10 CYS 12 HB3 0.04 0.01 0.05 -0.04 2.97 3.03 2di2A10 GLY 13 H -0.06 0.12 0.18 -0.55 8.43 8.12 2di2A10 GLY 13 HA2 0.00 0.01 0.28 -0.51 4.01 3.79 2di2A10 GLY 13 HA3 0.01 0.18 0.80 -0.51 4.01 4.48 2di2A10 LYS 14 H -0.04 -0.08 0.07 -0.55 8.42 7.82 2di2A10 LYS 14 HA -0.00 0.19 0.73 -0.75 4.32 4.48 2di2A10 LYS 14 HB2 0.07 0.06 -0.04 -0.04 1.87 1.92 2di2A10 LYS 14 HB3 0.20 -0.08 0.01 -0.04 1.79 1.88 2di2A10 LYS 14 HG2 0.14 -0.02 -0.09 -0.04 1.46 1.46 2di2A10 LYS 14 HG3 0.09 0.09 -0.36 -0.04 1.46 1.24 2di2A10 LYS 14 HD2 0.03 0.03 0.06 -0.04 1.69 1.76 2di2A10 LYS 14 HD3 0.02 0.05 0.08 -0.04 1.68 1.79 2di2A10 LYS 14 HE2 0.02 0.03 -0.02 -0.04 2.99 2.99 2di2A10 LYS 14 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.94 2di2A10 GLU 15 H -0.01 0.17 0.11 -0.55 8.60 8.33 2di2A10 GLU 15 HA -0.08 -0.00 0.51 -0.75 4.29 3.96 2di2A10 GLU 15 HB2 -0.02 0.05 0.06 -0.04 2.09 2.14 2di2A10 GLU 15 HB3 -0.01 0.00 0.08 -0.04 1.99 2.03 2di2A10 GLU 15 HG2 -0.02 -0.04 -0.15 -0.04 2.34 2.08 2di2A10 GLU 15 HG3 -0.01 0.04 -0.06 -0.04 2.34 2.28 2di2A10 GLY 16 H -0.09 0.21 -0.01 -0.55 8.43 7.99 2di2A10 GLY 16 HA2 0.02 -0.00 0.32 -0.51 4.01 3.84 2di2A10 GLY 16 HA3 0.08 0.19 0.69 -0.51 4.01 4.45 2di2A10 HIS 17 H -0.33 0.19 -0.04 -0.55 8.41 7.68 2di2A10 HIS 17 HA -0.04 0.22 0.94 -0.75 4.63 5.00 2di2A10 HIS 17 HB2 -0.07 -0.02 0.02 -0.04 3.26 3.15 2di2A10 HIS 17 HB3 -0.04 0.06 -0.13 -0.04 3.20 3.05 2di2A10 HIS 17 HD2 -0.14 0.02 -0.28 -0.04 6.97 6.52 2di2A10 HIS 17 HE1 -0.04 0.01 -0.15 -0.04 7.75 7.53 2di2A10 SER 18 H 0.01 0.17 0.19 -0.55 8.46 8.28 2di2A10 SER 18 HA -0.22 0.12 0.98 -0.75 4.49 4.61 2di2A10 SER 18 HB2 -0.04 -0.03 0.15 -0.04 3.95 3.98 2di2A10 SER 18 HB3 -0.01 0.12 0.06 -0.04 3.93 4.06 2di2A10 ALA 19 H -1.05 0.10 0.18 -0.55 8.40 7.08 2di2A10 ALA 19 HA -0.57 0.13 0.34 -0.75 4.34 3.48 2di2A10 ALA 19 HB3 -2.20 0.01 0.08 -0.04 1.41 -0.73 2di2A10 ARG 20 H -0.36 -0.01 -0.22 -0.55 8.46 7.32 2di2A10 ARG 20 HA -0.03 0.08 0.31 -0.75 4.34 3.96 2di2A10 ARG 20 HB2 0.06 0.00 0.09 -0.04 1.90 2.01 2di2A10 ARG 20 HB3 -0.02 -0.13 0.04 -0.04 1.80 1.64 2di2A10 ARG 20 HG2 -0.00 0.07 -0.34 -0.04 1.67 1.35 2di2A10 ARG 20 HG3 0.02 0.04 -0.00 -0.04 1.67 1.69 2di2A10 ARG 20 HD2 0.05 -0.05 -0.00 -0.04 3.22 3.17 2di2A10 ARG 20 HD3 0.02 0.02 -0.04 -0.04 3.22 3.17 2di2A10 GLN 21 H -0.08 0.05 -0.30 -0.55 8.47 7.59 2di2A10 GLN 21 HA -0.04 0.19 0.71 -0.75 4.36 4.47 2di2A10 GLN 21 HB2 -0.01 -0.13 0.08 -0.04 2.15 2.05 2di2A10 GLN 21 HB3 -0.02 -0.04 -0.02 -0.04 2.02 1.91 2di2A10 GLN 21 HG2 -0.03 0.04 0.09 -0.04 2.40 2.46 2di2A10 GLN 21 HG3 -0.02 0.01 -0.03 -0.04 2.39 2.32 2di2A10 GLN 21 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.92 2di2A10 GLN 21 HE22 -0.00 0.01 0.01 -0.04 7.69 7.67 2di2A10 CYS 22 H -0.09 0.32 -0.10 -0.55 8.50 8.08 2di2A10 CYS 22 HA -0.05 -0.08 0.30 -0.75 4.58 3.99 2di2A10 CYS 22 HB2 -0.02 -0.11 -0.33 -0.04 2.97 2.47 2di2A10 CYS 22 HB3 -0.17 0.12 0.16 -0.04 2.97 3.03 2di2A10 ARG 23 H -0.15 0.11 0.24 -0.55 8.46 8.11 2di2A10 ARG 23 HA -0.06 0.15 0.48 -0.75 4.34 4.17 2di2A10 ARG 23 HB2 -0.11 -0.04 0.18 -0.04 1.90 1.89 2di2A10 ARG 23 HB3 -0.07 -0.02 0.13 -0.04 1.80 1.80 2di2A10 ARG 23 HG2 -0.05 0.09 -0.00 -0.04 1.67 1.66 2di2A10 ARG 23 HG3 -0.06 -0.05 0.06 -0.04 1.67 1.59 2di2A10 ARG 23 HD2 -0.03 -0.04 0.04 -0.04 3.22 3.15 2di2A10 ARG 23 HD3 -0.04 -0.02 0.10 -0.04 3.22 3.22 2di2A10 ALA 24 H -0.06 -0.04 -0.87 -0.55 8.40 6.88 2di2A10 ALA 24 HA -0.03 0.22 0.76 -0.75 4.34 4.53 2di2A10 ALA 24 HB3 -0.03 -0.03 0.03 -0.04 1.41 1.34 2di2A10 PRO 25 HA -0.03 0.14 0.36 -0.51 4.44 4.40 2di2A10 PRO 25 HB2 -0.00 -0.00 0.18 -0.04 2.28 2.41 2di2A10 PRO 25 HB3 -0.03 -0.00 0.08 -0.04 2.02 2.02 2di2A10 PRO 25 HG2 -0.01 0.09 -0.06 -0.04 2.03 2.00 2di2A10 PRO 25 HG3 -0.02 0.02 -0.01 -0.04 2.03 1.98 2di2A10 PRO 25 HD2 -0.03 0.33 -0.59 -0.04 3.68 3.35 2di2A10 PRO 25 HD3 -0.05 0.21 -0.33 -0.04 3.65 3.44 2di2A10 ARG 26 H -0.01 0.78 0.02 -0.55 8.46 8.70 2di2A10 ARG 26 HA 0.00 -0.05 0.32 -0.75 4.34 3.86 2di2A10 ARG 26 HB2 0.01 -0.15 0.19 -0.04 1.90 1.91 2di2A10 ARG 26 HB3 0.01 0.12 0.04 -0.04 1.80 1.93 2di2A10 ARG 26 HG2 0.02 -0.02 -0.60 -0.04 1.67 1.03 2di2A10 ARG 26 HG3 0.01 0.14 -0.22 -0.04 1.67 1.56 2di2A10 ARG 26 HD2 0.02 -0.04 -0.02 -0.04 3.22 3.14 2di2A10 ARG 26 HD3 0.02 -0.03 0.00 -0.04 3.22 3.17 2di2A10 ARG 27 H 0.01 0.11 0.16 -0.55 8.46 8.18 2di2A10 ARG 27 HA 0.00 -0.03 0.32 -0.75 4.34 3.88 2di2A10 ARG 27 HB2 0.01 0.25 -0.37 -0.04 1.90 1.76 2di2A10 ARG 27 HB3 0.01 -0.01 0.19 -0.04 1.80 1.94 2di2A10 ARG 27 HG2 0.01 -0.05 0.11 -0.04 1.67 1.70 2di2A10 ARG 27 HG3 0.01 0.01 0.00 -0.04 1.67 1.66 2di2A10 ARG 27 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 2di2A10 ARG 27 HD3 0.01 0.03 0.03 -0.04 3.22 3.25 2di2A10 GLN 28 H -0.00 -0.21 -0.83 -0.55 8.47 6.89 2di2A10 GLN 28 HA -0.00 0.22 0.87 -0.75 4.36 4.69 2di2A10 GLN 28 HB2 -0.01 0.00 0.01 -0.04 2.15 2.11 2di2A10 GLN 28 HB3 -0.01 0.31 -0.26 -0.04 2.02 2.02 2di2A10 GLN 28 HG2 -0.01 -0.02 -0.49 -0.04 2.40 1.84 2di2A10 GLN 28 HG3 -0.02 0.03 -0.10 -0.04 2.39 2.27 2di2A10 GLN 28 HE21 -0.01 0.04 -0.11 -0.04 6.97 6.86 2di2A10 GLN 28 HE22 -0.00 0.00 -0.02 -0.04 7.69 7.63 2di2A10 GLY 29 H -0.00 -0.07 -0.10 -0.55 8.43 7.71 2di2A10 GLY 29 HA2 -0.01 0.20 0.40 -0.51 4.01 4.09 2di2A10 GLY 29 HA3 -0.00 0.02 0.15 -0.51 4.01 3.66