============================================================================= 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 -3.223 3.235 -4.010 -99.200 -91.000 TRP6 10 1.020 -3.951 4.578 -5.850 -99.200 -91.000 HIS 17 0.900 -0.427 1.335 3.896 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2di2A7 ALA 1 HA -0.00 -0.08 0.15 -0.75 4.34 3.65 2di2A7 ALA 1 HB3 -0.00 -0.01 -0.00 -0.04 1.41 1.36 2di2A7 GLN 2 H -0.00 0.02 0.07 -0.55 8.47 8.01 2di2A7 GLN 2 HA 0.00 -0.02 0.36 -0.75 4.36 3.95 2di2A7 GLN 2 HB2 0.00 -0.04 0.16 -0.04 2.15 2.23 2di2A7 GLN 2 HB3 0.00 -0.00 0.08 -0.04 2.02 2.06 2di2A7 GLN 2 HG2 0.00 -0.03 0.01 -0.04 2.40 2.34 2di2A7 GLN 2 HG3 0.00 0.05 -0.04 -0.04 2.39 2.37 2di2A7 GLN 2 HE21 0.00 -0.02 0.04 -0.04 6.97 6.96 2di2A7 GLN 2 HE22 0.00 -0.01 0.01 -0.04 7.69 7.66 2di2A7 GLN 3 H 0.00 0.18 0.22 -0.55 8.47 8.32 2di2A7 GLN 3 HA 0.00 -0.05 0.46 -0.75 4.36 4.01 2di2A7 GLN 3 HB2 0.00 -0.14 0.05 -0.04 2.15 2.02 2di2A7 GLN 3 HB3 0.00 0.28 -0.17 -0.04 2.02 2.09 2di2A7 GLN 3 HG2 -0.00 0.10 -0.02 -0.04 2.40 2.44 2di2A7 GLN 3 HG3 -0.00 -0.13 -0.18 -0.04 2.39 2.04 2di2A7 GLN 3 HE21 -0.00 -0.10 -0.04 -0.04 6.97 6.78 2di2A7 GLN 3 HE22 -0.00 -0.08 -0.03 -0.04 7.69 7.54 2di2A7 ARG 4 H 0.00 0.06 0.13 -0.55 8.46 8.10 2di2A7 ARG 4 HA 0.00 -0.01 0.36 -0.75 4.34 3.93 2di2A7 ARG 4 HB2 0.00 -0.05 -0.33 -0.04 1.90 1.48 2di2A7 ARG 4 HB3 0.00 0.17 0.07 -0.04 1.80 2.00 2di2A7 ARG 4 HG2 0.01 -0.02 0.14 -0.04 1.67 1.76 2di2A7 ARG 4 HG3 0.01 -0.00 0.04 -0.04 1.67 1.67 2di2A7 ARG 4 HD2 0.00 0.12 0.15 -0.04 3.22 3.45 2di2A7 ARG 4 HD3 0.01 -0.03 0.05 -0.04 3.22 3.21 2di2A7 LYS 5 H 0.00 0.13 0.21 -0.55 8.42 8.21 2di2A7 LYS 5 HA 0.00 0.19 0.85 -0.75 4.32 4.60 2di2A7 LYS 5 HB2 0.00 -0.08 0.12 -0.04 1.87 1.88 2di2A7 LYS 5 HB3 0.00 -0.01 -0.15 -0.04 1.79 1.60 2di2A7 LYS 5 HG2 0.00 0.01 0.03 -0.04 1.46 1.47 2di2A7 LYS 5 HG3 0.00 0.01 -0.11 -0.04 1.46 1.31 2di2A7 LYS 5 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 2di2A7 LYS 5 HD3 0.00 -0.05 -0.03 -0.04 1.68 1.56 2di2A7 LYS 5 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 2di2A7 LYS 5 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 2di2A7 VAL 6 H 0.00 0.08 0.11 -0.55 8.24 7.88 2di2A7 VAL 6 HA -0.00 0.07 0.31 -0.75 4.13 3.75 2di2A7 VAL 6 HB -0.00 -0.03 -0.09 -0.04 2.12 1.95 2di2A7 VAL 6 HG13 -0.01 0.00 0.06 -0.04 0.97 0.98 2di2A7 VAL 6 HG23 0.00 0.03 0.07 -0.04 0.95 1.01 2di2A7 ILE 7 H -0.02 0.11 0.12 -0.55 8.25 7.91 2di2A7 ILE 7 HA -0.01 0.15 0.56 -0.75 4.18 4.13 2di2A7 ILE 7 HB -0.02 0.08 0.14 -0.04 1.89 2.05 2di2A7 ILE 7 HG12 -0.02 -0.15 -0.07 -0.04 1.49 1.21 2di2A7 ILE 7 HG13 -0.00 0.10 0.05 -0.04 1.21 1.32 2di2A7 ILE 7 HG23 -0.05 0.04 0.13 -0.04 0.93 1.01 2di2A7 ILE 7 HD13 -0.03 -0.04 0.12 -0.04 0.88 0.88 2di2A7 ARG 8 H -0.00 0.29 0.03 -0.55 8.46 8.23 2di2A7 ARG 8 HA -0.04 0.14 -0.36 -0.75 4.34 3.33 2di2A7 ARG 8 HB2 0.00 0.26 -0.36 -0.04 1.90 1.76 2di2A7 ARG 8 HB3 -0.00 0.02 -0.12 -0.04 1.80 1.65 2di2A7 ARG 8 HG2 0.02 -0.04 -0.04 -0.04 1.67 1.57 2di2A7 ARG 8 HG3 0.02 -0.01 -0.21 -0.04 1.67 1.44 2di2A7 ARG 8 HD2 0.01 0.05 0.03 -0.04 3.22 3.26 2di2A7 ARG 8 HD3 0.01 0.02 0.00 -0.04 3.22 3.21 2di2A7 CYS 9 H -0.15 0.60 -0.55 -0.55 8.50 7.86 2di2A7 CYS 9 HA -0.04 -0.15 0.32 -0.75 4.58 3.96 2di2A7 CYS 9 HB2 -1.10 0.22 -0.04 -0.04 2.97 2.01 2di2A7 CYS 9 HB3 -0.02 -0.27 0.05 -0.04 2.97 2.68 2di2A7 TRP 10 H 0.39 0.01 0.04 -0.55 7.97 7.86 2di2A7 TRP 10 HA -0.02 0.14 0.23 -0.75 4.62 4.22 2di2A7 TRP 10 HB2 -0.01 0.10 0.07 -0.04 3.23 3.35 2di2A7 TRP 10 HB3 -0.02 -0.10 0.13 -0.04 3.23 3.20 2di2A7 TRP 10 HD1 0.00 -0.31 0.03 -0.04 7.22 6.91 2di2A7 TRP 10 HE1 0.03 0.06 0.01 -0.04 10.20 10.26 2di2A7 TRP 10 HE3 0.00 0.02 -0.04 -0.04 7.59 7.53 2di2A7 TRP 10 HZ2 0.01 0.03 -0.03 -0.04 7.44 7.41 2di2A7 TRP 10 HZ3 0.00 0.02 -0.02 -0.04 7.13 7.09 2di2A7 TRP 10 HH2 0.01 0.03 -0.03 -0.04 7.19 7.16 2di2A7 ALA 11 H 0.05 -0.19 -0.66 -0.55 8.40 7.05 2di2A7 ALA 11 HA -0.93 0.21 0.63 -0.75 4.34 3.50 2di2A7 ALA 11 HB3 -0.22 -0.04 -0.00 -0.04 1.41 1.11 2di2A7 CYS 12 H -0.01 0.18 -0.09 -0.55 8.50 8.02 2di2A7 CYS 12 HA -0.04 0.25 0.89 -0.75 4.58 4.93 2di2A7 CYS 12 HB2 0.16 -0.25 0.21 -0.04 2.97 3.05 2di2A7 CYS 12 HB3 0.06 0.02 0.10 -0.04 2.97 3.11 2di2A7 GLY 13 H 0.03 -0.04 0.24 -0.55 8.43 8.12 2di2A7 GLY 13 HA2 0.00 0.12 0.37 -0.51 4.01 3.98 2di2A7 GLY 13 HA3 -0.00 0.15 0.87 -0.51 4.01 4.51 2di2A7 LYS 14 H 0.06 -0.09 0.05 -0.55 8.42 7.89 2di2A7 LYS 14 HA 0.03 0.18 0.80 -0.75 4.32 4.58 2di2A7 LYS 14 HB2 0.07 0.07 0.01 -0.04 1.87 1.98 2di2A7 LYS 14 HB3 0.06 0.04 -0.04 -0.04 1.79 1.81 2di2A7 LYS 14 HG2 0.23 -0.12 0.06 -0.04 1.46 1.59 2di2A7 LYS 14 HG3 0.24 0.03 -0.17 -0.04 1.46 1.53 2di2A7 LYS 14 HD2 0.09 0.06 -0.03 -0.04 1.69 1.78 2di2A7 LYS 14 HD3 0.26 -0.07 0.03 -0.04 1.68 1.87 2di2A7 LYS 14 HE2 -0.04 -0.00 0.02 -0.04 2.99 2.92 2di2A7 LYS 14 HE3 0.09 0.01 -0.04 -0.04 2.99 3.00 2di2A7 GLU 15 H 0.02 0.16 0.12 -0.55 8.60 8.35 2di2A7 GLU 15 HA -0.03 0.19 0.33 -0.75 4.29 4.03 2di2A7 GLU 15 HB2 0.01 0.02 0.10 -0.04 2.09 2.18 2di2A7 GLU 15 HB3 0.00 -0.03 -0.07 -0.04 1.99 1.85 2di2A7 GLU 15 HG2 -0.00 0.01 -0.23 -0.04 2.34 2.08 2di2A7 GLU 15 HG3 0.00 -0.02 -0.16 -0.04 2.34 2.12 2di2A7 GLY 16 H -0.03 0.28 0.10 -0.55 8.43 8.24 2di2A7 GLY 16 HA2 0.04 0.00 0.36 -0.51 4.01 3.91 2di2A7 GLY 16 HA3 0.10 0.13 0.60 -0.51 4.01 4.33 2di2A7 HIS 17 H 0.08 0.18 0.04 -0.55 8.41 8.16 2di2A7 HIS 17 HA 0.02 0.23 0.88 -0.75 4.63 5.01 2di2A7 HIS 17 HB2 0.04 0.00 0.06 -0.04 3.26 3.32 2di2A7 HIS 17 HB3 0.03 0.05 -0.04 -0.04 3.20 3.19 2di2A7 HIS 17 HD2 0.08 0.04 -0.34 -0.04 6.97 6.71 2di2A7 HIS 17 HE1 0.03 0.01 -0.03 -0.04 7.75 7.71 2di2A7 SER 18 H 0.13 0.21 0.14 -0.55 8.46 8.39 2di2A7 SER 18 HA -0.07 0.17 0.96 -0.75 4.49 4.79 2di2A7 SER 18 HB2 0.01 -0.02 0.03 -0.04 3.95 3.93 2di2A7 SER 18 HB3 -0.03 0.01 0.13 -0.04 3.93 3.99 2di2A7 ALA 19 H 0.03 0.17 0.19 -0.55 8.40 8.24 2di2A7 ALA 19 HA 0.41 0.06 0.40 -0.75 4.34 4.46 2di2A7 ALA 19 HB3 -0.65 0.04 0.13 -0.04 1.41 0.88 2di2A7 ARG 20 H -0.07 0.05 -0.23 -0.55 8.46 7.65 2di2A7 ARG 20 HA -0.04 0.08 0.32 -0.75 4.34 3.95 2di2A7 ARG 20 HB2 -0.04 -0.11 0.05 -0.04 1.90 1.76 2di2A7 ARG 20 HB3 -0.00 0.07 -0.08 -0.04 1.80 1.74 2di2A7 ARG 20 HG2 -0.03 0.05 0.05 -0.04 1.67 1.71 2di2A7 ARG 20 HG3 -0.07 -0.00 0.06 -0.04 1.67 1.62 2di2A7 ARG 20 HD2 -0.05 -0.05 0.02 -0.04 3.22 3.09 2di2A7 ARG 20 HD3 -0.03 0.04 0.01 -0.04 3.22 3.19 2di2A7 GLN 21 H 0.09 0.49 -0.67 -0.55 8.47 7.84 2di2A7 GLN 21 HA 0.06 0.22 0.83 -0.75 4.36 4.71 2di2A7 GLN 21 HB2 0.08 -0.13 0.03 -0.04 2.15 2.09 2di2A7 GLN 21 HB3 0.08 -0.06 0.16 -0.04 2.02 2.15 2di2A7 GLN 21 HG2 0.03 -0.01 0.04 -0.04 2.40 2.43 2di2A7 GLN 21 HG3 0.03 0.20 -0.02 -0.04 2.39 2.56 2di2A7 GLN 21 HE21 0.03 0.02 -0.00 -0.04 6.97 6.97 2di2A7 GLN 21 HE22 0.02 0.00 -0.02 -0.04 7.69 7.65 2di2A7 CYS 22 H 0.20 0.48 0.07 -0.55 8.50 8.70 2di2A7 CYS 22 HA 0.28 -0.07 0.27 -0.75 4.58 4.31 2di2A7 CYS 22 HB2 0.42 -0.20 -0.05 -0.04 2.97 3.10 2di2A7 CYS 22 HB3 0.33 0.16 0.19 -0.04 2.97 3.61 2di2A7 ARG 23 H -0.02 0.45 0.47 -0.55 8.46 8.80 2di2A7 ARG 23 HA 0.02 0.11 0.47 -0.75 4.34 4.19 2di2A7 ARG 23 HB2 -0.02 0.10 0.20 -0.04 1.90 2.15 2di2A7 ARG 23 HB3 -0.03 -0.03 0.01 -0.04 1.80 1.71 2di2A7 ARG 23 HG2 0.01 0.02 0.05 -0.04 1.67 1.71 2di2A7 ARG 23 HG3 0.01 0.01 0.03 -0.04 1.67 1.68 2di2A7 ARG 23 HD2 -0.00 -0.01 0.03 -0.04 3.22 3.19 2di2A7 ARG 23 HD3 -0.01 -0.02 0.03 -0.04 3.22 3.19 2di2A7 ALA 24 H -0.11 -0.03 -0.35 -0.55 8.40 7.37 2di2A7 ALA 24 HA -0.04 0.25 0.80 -0.75 4.34 4.60 2di2A7 ALA 24 HB3 -0.13 -0.00 0.07 -0.04 1.41 1.31 2di2A7 PRO 25 HA -0.01 0.06 0.19 -0.51 4.44 4.17 2di2A7 PRO 25 HB2 -0.05 -0.16 0.22 -0.04 2.28 2.25 2di2A7 PRO 25 HB3 -0.01 0.06 0.05 -0.04 2.02 2.08 2di2A7 PRO 25 HG2 -0.01 -0.04 -0.01 -0.04 2.03 1.92 2di2A7 PRO 25 HG3 0.00 0.09 -0.00 -0.04 2.03 2.09 2di2A7 PRO 25 HD2 -0.01 0.20 -0.03 -0.04 3.68 3.79 2di2A7 PRO 25 HD3 0.01 0.22 -0.56 -0.04 3.65 3.28 2di2A7 ARG 26 H -0.01 0.79 -0.06 -0.55 8.46 8.62 2di2A7 ARG 26 HA -0.02 -0.07 0.28 -0.75 4.34 3.78 2di2A7 ARG 26 HB2 -0.01 -0.02 0.09 -0.04 1.90 1.92 2di2A7 ARG 26 HB3 -0.02 0.08 -0.00 -0.04 1.80 1.82 2di2A7 ARG 26 HG2 -0.01 -0.03 0.07 -0.04 1.67 1.67 2di2A7 ARG 26 HG3 0.02 -0.05 0.03 -0.04 1.67 1.62 2di2A7 ARG 26 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.13 2di2A7 ARG 26 HD3 -0.01 0.06 -0.05 -0.04 3.22 3.19 2di2A7 ARG 27 H -0.02 0.05 0.05 -0.55 8.46 7.99 2di2A7 ARG 27 HA -0.02 -0.05 0.32 -0.75 4.34 3.84 2di2A7 ARG 27 HB2 -0.03 -0.08 -0.73 -0.04 1.90 1.02 2di2A7 ARG 27 HB3 -0.03 0.11 0.09 -0.04 1.80 1.93 2di2A7 ARG 27 HG2 -0.02 -0.02 0.10 -0.04 1.67 1.69 2di2A7 ARG 27 HG3 -0.02 -0.07 -0.02 -0.04 1.67 1.52 2di2A7 ARG 27 HD2 -0.03 0.05 0.02 -0.04 3.22 3.23 2di2A7 ARG 27 HD3 -0.02 -0.05 0.01 -0.04 3.22 3.12 2di2A7 GLN 28 H -0.03 0.06 -0.73 -0.55 8.47 7.22 2di2A7 GLN 28 HA -0.03 -0.09 0.32 -0.75 4.36 3.81 2di2A7 GLN 28 HB2 -0.02 -0.08 -0.08 -0.04 2.15 1.93 2di2A7 GLN 28 HB3 -0.02 0.13 -0.30 -0.04 2.02 1.78 2di2A7 GLN 28 HG2 -0.01 -0.04 0.01 -0.04 2.40 2.32 2di2A7 GLN 28 HG3 -0.02 0.04 -0.13 -0.04 2.39 2.24 2di2A7 GLN 28 HE21 -0.02 0.01 -0.06 -0.04 6.97 6.86 2di2A7 GLN 28 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 2di2A7 GLY 29 H -0.07 0.13 0.01 -0.55 8.43 7.95 2di2A7 GLY 29 HA2 -0.06 0.05 0.29 -0.51 4.01 3.78 2di2A7 GLY 29 HA3 -0.07 0.10 0.15 -0.51 4.01 3.69