============================================================================= 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 -3.289 1.015 -4.923 -99.200 -91.000 TRP6 10 1.020 -3.409 3.159 -5.983 -99.200 -91.000 HIS 17 0.900 -0.287 0.661 4.364 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2di2A1 ALA 1 HA 0.00 -0.03 0.12 -0.75 4.34 3.68 2di2A1 ALA 1 HB3 -0.00 -0.04 -0.00 -0.04 1.41 1.33 2di2A1 GLN 2 H 0.00 0.02 0.01 -0.55 8.47 7.95 2di2A1 GLN 2 HA 0.00 0.22 0.79 -0.75 4.36 4.62 2di2A1 GLN 2 HB2 0.01 -0.05 0.08 -0.04 2.15 2.14 2di2A1 GLN 2 HB3 0.01 0.02 -0.04 -0.04 2.02 1.97 2di2A1 GLN 2 HG2 0.01 0.02 -0.02 -0.04 2.40 2.37 2di2A1 GLN 2 HG3 0.01 0.04 -0.19 -0.04 2.39 2.21 2di2A1 GLN 2 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 2di2A1 GLN 2 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 2di2A1 GLN 3 H 0.00 0.09 -0.11 -0.55 8.47 7.91 2di2A1 GLN 3 HA -0.00 0.14 0.48 -0.75 4.36 4.22 2di2A1 GLN 3 HB2 0.01 0.06 -0.44 -0.04 2.15 1.74 2di2A1 GLN 3 HB3 0.01 0.06 0.06 -0.04 2.02 2.11 2di2A1 GLN 3 HG2 -0.01 0.00 0.05 -0.04 2.40 2.40 2di2A1 GLN 3 HG3 -0.01 0.03 0.05 -0.04 2.39 2.42 2di2A1 GLN 3 HE21 0.02 0.05 0.20 -0.04 6.97 7.19 2di2A1 GLN 3 HE22 0.04 -0.08 0.06 -0.04 7.69 7.66 2di2A1 ARG 4 H -0.00 0.13 -0.02 -0.55 8.46 8.02 2di2A1 ARG 4 HA 0.00 0.02 0.37 -0.75 4.34 3.98 2di2A1 ARG 4 HB2 0.00 0.14 -0.57 -0.04 1.90 1.44 2di2A1 ARG 4 HB3 0.00 -0.03 0.21 -0.04 1.80 1.95 2di2A1 ARG 4 HG2 -0.00 0.01 0.04 -0.04 1.67 1.68 2di2A1 ARG 4 HG3 -0.00 -0.01 -0.06 -0.04 1.67 1.56 2di2A1 ARG 4 HD2 0.00 -0.00 0.00 -0.04 3.22 3.18 2di2A1 ARG 4 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.17 2di2A1 LYS 5 H 0.01 0.24 0.40 -0.55 8.42 8.52 2di2A1 LYS 5 HA 0.01 0.12 0.78 -0.75 4.32 4.48 2di2A1 LYS 5 HB2 0.01 0.03 0.15 -0.04 1.87 2.02 2di2A1 LYS 5 HB3 0.01 -0.06 0.13 -0.04 1.79 1.82 2di2A1 LYS 5 HG2 0.00 0.05 -0.03 -0.04 1.46 1.44 2di2A1 LYS 5 HG3 0.01 -0.02 -0.04 -0.04 1.46 1.36 2di2A1 LYS 5 HD2 0.01 -0.03 0.04 -0.04 1.69 1.66 2di2A1 LYS 5 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 2di2A1 LYS 5 HE2 0.01 0.01 0.02 -0.04 2.99 2.98 2di2A1 LYS 5 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 2di2A1 VAL 6 H 0.00 0.08 0.11 -0.55 8.24 7.88 2di2A1 VAL 6 HA 0.01 0.04 0.28 -0.75 4.13 3.70 2di2A1 VAL 6 HB -0.00 -0.03 -0.04 -0.04 2.12 2.01 2di2A1 VAL 6 HG13 0.01 0.03 0.04 -0.04 0.97 1.00 2di2A1 VAL 6 HG23 -0.00 -0.00 -0.07 -0.04 0.95 0.83 2di2A1 ILE 7 H 0.00 0.12 0.07 -0.55 8.25 7.89 2di2A1 ILE 7 HA 0.03 0.18 0.58 -0.75 4.18 4.22 2di2A1 ILE 7 HB 0.02 0.07 0.12 -0.04 1.89 2.06 2di2A1 ILE 7 HG12 0.05 -0.18 0.12 -0.04 1.49 1.43 2di2A1 ILE 7 HG13 0.08 0.11 0.08 -0.04 1.21 1.44 2di2A1 ILE 7 HG23 -0.02 0.03 -0.03 -0.04 0.93 0.87 2di2A1 ILE 7 HD13 0.06 -0.00 0.05 -0.04 0.88 0.95 2di2A1 ARG 8 H 0.00 0.47 0.05 -0.55 8.46 8.43 2di2A1 ARG 8 HA -0.13 0.17 0.29 -0.75 4.34 3.92 2di2A1 ARG 8 HB2 -0.00 0.06 -0.01 -0.04 1.90 1.91 2di2A1 ARG 8 HB3 -0.03 -0.04 -0.24 -0.04 1.80 1.45 2di2A1 ARG 8 HG2 -0.02 -0.07 -0.27 -0.04 1.67 1.28 2di2A1 ARG 8 HG3 -0.02 -0.10 -0.30 -0.04 1.67 1.21 2di2A1 ARG 8 HD2 0.00 -0.04 -0.06 -0.04 3.22 3.08 2di2A1 ARG 8 HD3 0.01 0.09 -0.06 -0.04 3.22 3.22 2di2A1 CYS 9 H -0.21 0.81 -0.32 -0.55 8.50 8.23 2di2A1 CYS 9 HA -0.23 -0.24 0.39 -0.75 4.58 3.74 2di2A1 CYS 9 HB2 -1.05 0.20 -0.18 -0.04 2.97 1.91 2di2A1 CYS 9 HB3 -0.44 -0.08 -0.05 -0.04 2.97 2.34 2di2A1 TRP 10 H 0.19 0.08 -0.03 -0.55 7.97 7.66 2di2A1 TRP 10 HA -0.03 0.15 0.28 -0.75 4.62 4.27 2di2A1 TRP 10 HB2 -0.01 0.10 0.07 -0.04 3.23 3.34 2di2A1 TRP 10 HB3 -0.02 -0.00 0.10 -0.04 3.23 3.26 2di2A1 TRP 10 HD1 -0.02 -0.04 0.10 -0.04 7.22 7.22 2di2A1 TRP 10 HE1 -0.01 -0.03 0.04 -0.04 10.20 10.17 2di2A1 TRP 10 HE3 -0.00 0.05 -0.27 -0.04 7.59 7.32 2di2A1 TRP 10 HZ2 0.00 0.01 -0.03 -0.04 7.44 7.38 2di2A1 TRP 10 HZ3 0.00 0.05 -0.05 -0.04 7.13 7.09 2di2A1 TRP 10 HH2 0.00 0.04 -0.03 -0.04 7.19 7.17 2di2A1 ALA 11 H -1.18 -0.20 -0.71 -0.55 8.40 5.76 2di2A1 ALA 11 HA -0.82 0.13 0.47 -0.75 4.34 3.36 2di2A1 ALA 11 HB3 -0.96 -0.03 0.09 -0.04 1.41 0.47 2di2A1 CYS 12 H -0.24 0.74 -0.07 -0.55 8.50 8.38 2di2A1 CYS 12 HA -0.07 0.16 0.93 -0.75 4.58 4.85 2di2A1 CYS 12 HB2 0.03 -0.11 0.12 -0.04 2.97 2.98 2di2A1 CYS 12 HB3 0.02 -0.00 0.00 -0.04 2.97 2.95 2di2A1 GLY 13 H -0.08 0.30 0.30 -0.55 8.43 8.40 2di2A1 GLY 13 HA2 -0.00 0.03 0.28 -0.51 4.01 3.82 2di2A1 GLY 13 HA3 0.00 0.18 0.92 -0.51 4.01 4.60 2di2A1 LYS 14 H -0.09 0.13 0.02 -0.55 8.42 7.92 2di2A1 LYS 14 HA 0.01 0.20 0.87 -0.75 4.32 4.65 2di2A1 LYS 14 HB2 0.17 -0.08 -0.10 -0.04 1.87 1.81 2di2A1 LYS 14 HB3 0.24 0.01 -0.19 -0.04 1.79 1.81 2di2A1 LYS 14 HG2 0.05 0.01 -0.03 -0.04 1.46 1.45 2di2A1 LYS 14 HG3 0.04 0.17 -0.24 -0.04 1.46 1.39 2di2A1 LYS 14 HD2 0.03 0.06 -0.13 -0.04 1.69 1.61 2di2A1 LYS 14 HD3 0.08 -0.07 -0.15 -0.04 1.68 1.50 2di2A1 LYS 14 HE2 0.03 -0.04 -0.10 -0.04 2.99 2.84 2di2A1 LYS 14 HE3 0.04 0.03 -0.07 -0.04 2.99 2.95 2di2A1 GLU 15 H 0.01 0.21 0.08 -0.55 8.60 8.35 2di2A1 GLU 15 HA -0.05 0.00 0.37 -0.75 4.29 3.86 2di2A1 GLU 15 HB2 -0.01 0.01 0.01 -0.04 2.09 2.06 2di2A1 GLU 15 HB3 0.01 0.03 0.17 -0.04 1.99 2.16 2di2A1 GLU 15 HG2 0.01 0.04 -0.19 -0.04 2.34 2.16 2di2A1 GLU 15 HG3 0.00 -0.05 -0.17 -0.04 2.34 2.08 2di2A1 GLY 16 H -0.06 0.24 0.16 -0.55 8.43 8.22 2di2A1 GLY 16 HA2 0.05 0.00 0.32 -0.51 4.01 3.87 2di2A1 GLY 16 HA3 0.14 0.15 0.53 -0.51 4.01 4.32 2di2A1 HIS 17 H -0.30 0.26 0.21 -0.55 8.41 8.03 2di2A1 HIS 17 HA -0.00 0.18 0.80 -0.75 4.63 4.85 2di2A1 HIS 17 HB2 -0.03 -0.02 0.04 -0.04 3.26 3.22 2di2A1 HIS 17 HB3 -0.02 0.12 -0.21 -0.04 3.20 3.05 2di2A1 HIS 17 HD2 -0.08 0.01 -0.32 -0.04 6.97 6.53 2di2A1 HIS 17 HE1 -0.03 0.01 -0.18 -0.04 7.75 7.50 2di2A1 SER 18 H 0.08 0.21 0.18 -0.55 8.46 8.38 2di2A1 SER 18 HA -0.04 0.12 0.94 -0.75 4.49 4.75 2di2A1 SER 18 HB2 0.04 0.11 0.08 -0.04 3.95 4.13 2di2A1 SER 18 HB3 0.05 0.03 0.13 -0.04 3.93 4.09 2di2A1 ALA 19 H -0.06 0.15 0.22 -0.55 8.40 8.17 2di2A1 ALA 19 HA -0.33 0.08 0.40 -0.75 4.34 3.73 2di2A1 ALA 19 HB3 -0.67 0.01 0.11 -0.04 1.41 0.82 2di2A1 ARG 20 H 0.06 -0.00 -0.37 -0.55 8.46 7.60 2di2A1 ARG 20 HA 0.04 0.10 0.33 -0.75 4.34 4.05 2di2A1 ARG 20 HB2 0.05 -0.10 0.02 -0.04 1.90 1.83 2di2A1 ARG 20 HB3 0.04 0.08 0.01 -0.04 1.80 1.89 2di2A1 ARG 20 HG2 0.09 0.05 0.04 -0.04 1.67 1.81 2di2A1 ARG 20 HG3 0.11 -0.08 0.04 -0.04 1.67 1.70 2di2A1 ARG 20 HD2 0.05 0.05 0.02 -0.04 3.22 3.30 2di2A1 ARG 20 HD3 0.06 0.02 0.02 -0.04 3.22 3.27 2di2A1 GLN 21 H 0.02 0.51 -0.52 -0.55 8.47 7.94 2di2A1 GLN 21 HA -0.00 0.22 0.79 -0.75 4.36 4.62 2di2A1 GLN 21 HB2 0.06 -0.10 0.08 -0.04 2.15 2.14 2di2A1 GLN 21 HB3 0.01 -0.01 0.10 -0.04 2.02 2.08 2di2A1 GLN 21 HG2 0.01 0.16 -0.13 -0.04 2.40 2.40 2di2A1 GLN 21 HG3 0.03 -0.09 -0.13 -0.04 2.39 2.15 2di2A1 GLN 21 HE21 -0.01 0.05 0.03 -0.04 6.97 7.01 2di2A1 GLN 21 HE22 -0.01 -0.00 0.01 -0.04 7.69 7.66 2di2A1 CYS 22 H -0.03 0.36 -0.11 -0.55 8.50 8.17 2di2A1 CYS 22 HA 0.09 -0.10 0.29 -0.75 4.58 4.10 2di2A1 CYS 22 HB2 -0.18 0.09 0.32 -0.04 2.97 3.15 2di2A1 CYS 22 HB3 -0.14 0.11 0.13 -0.04 2.97 3.02 2di2A1 ARG 23 H -0.14 0.09 0.24 -0.55 8.46 8.10 2di2A1 ARG 23 HA -0.06 0.15 0.49 -0.75 4.34 4.17 2di2A1 ARG 23 HB2 -0.10 0.11 0.14 -0.04 1.90 2.01 2di2A1 ARG 23 HB3 -0.12 -0.07 0.05 -0.04 1.80 1.61 2di2A1 ARG 23 HG2 -0.06 -0.05 0.07 -0.04 1.67 1.59 2di2A1 ARG 23 HG3 -0.05 0.03 0.15 -0.04 1.67 1.76 2di2A1 ARG 23 HD2 -0.04 0.00 0.02 -0.04 3.22 3.16 2di2A1 ARG 23 HD3 -0.06 0.04 0.03 -0.04 3.22 3.19 2di2A1 ALA 24 H -0.07 -0.02 -0.66 -0.55 8.40 7.11 2di2A1 ALA 24 HA -0.05 0.19 0.77 -0.75 4.34 4.50 2di2A1 ALA 24 HB3 -0.04 -0.02 -0.01 -0.04 1.41 1.30 2di2A1 PRO 25 HA -0.04 0.09 0.34 -0.51 4.44 4.32 2di2A1 PRO 25 HB2 -0.02 0.08 0.18 -0.04 2.28 2.49 2di2A1 PRO 25 HB3 -0.03 -0.00 0.04 -0.04 2.02 2.00 2di2A1 PRO 25 HG2 -0.02 0.10 -0.06 -0.04 2.03 2.00 2di2A1 PRO 25 HG3 -0.02 0.02 0.01 -0.04 2.03 2.00 2di2A1 PRO 25 HD2 -0.03 -0.08 0.04 -0.04 3.68 3.57 2di2A1 PRO 25 HD3 -0.04 0.31 0.03 -0.04 3.65 3.91 2di2A1 ARG 26 H -0.05 0.61 -0.19 -0.55 8.46 8.28 2di2A1 ARG 26 HA -0.03 -0.00 0.39 -0.75 4.34 3.94 2di2A1 ARG 26 HB2 -0.02 0.05 -0.49 -0.04 1.90 1.40 2di2A1 ARG 26 HB3 -0.01 -0.02 0.09 -0.04 1.80 1.82 2di2A1 ARG 26 HG2 -0.04 0.15 0.16 -0.04 1.67 1.90 2di2A1 ARG 26 HG3 -0.03 -0.05 0.01 -0.04 1.67 1.55 2di2A1 ARG 26 HD2 0.01 -0.02 0.01 -0.04 3.22 3.17 2di2A1 ARG 26 HD3 0.01 0.00 0.02 -0.04 3.22 3.21 2di2A1 ARG 27 H -0.01 0.07 -0.01 -0.55 8.46 7.96 2di2A1 ARG 27 HA -0.01 -0.05 0.32 -0.75 4.34 3.84 2di2A1 ARG 27 HB2 -0.00 -0.08 -0.37 -0.04 1.90 1.40 2di2A1 ARG 27 HB3 -0.01 0.19 0.30 -0.04 1.80 2.24 2di2A1 ARG 27 HG2 -0.00 -0.02 -0.00 -0.04 1.67 1.61 2di2A1 ARG 27 HG3 -0.00 -0.00 -0.04 -0.04 1.67 1.58 2di2A1 ARG 27 HD2 -0.00 -0.02 0.02 -0.04 3.22 3.18 2di2A1 ARG 27 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.17 2di2A1 GLN 28 H -0.01 0.11 -0.12 -0.55 8.47 7.90 2di2A1 GLN 28 HA -0.01 0.07 0.38 -0.75 4.36 4.05 2di2A1 GLN 28 HB2 -0.02 0.46 -0.66 -0.04 2.15 1.89 2di2A1 GLN 28 HB3 -0.02 -0.21 -0.16 -0.04 2.02 1.59 2di2A1 GLN 28 HG2 -0.02 -0.04 -0.05 -0.04 2.40 2.25 2di2A1 GLN 28 HG3 -0.02 -0.07 -0.06 -0.04 2.39 2.20 2di2A1 GLN 28 HE21 -0.01 -0.03 0.05 -0.04 6.97 6.93 2di2A1 GLN 28 HE22 -0.01 -0.05 0.02 -0.04 7.69 7.60 2di2A1 GLY 29 H -0.02 0.10 -0.07 -0.55 8.43 7.89 2di2A1 GLY 29 HA2 -0.02 0.28 0.72 -0.51 4.01 4.48 2di2A1 GLY 29 HA3 -0.03 0.09 0.12 -0.51 4.01 3.69