============================================================================= 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 -3.660 1.019 -4.656 -99.200 -91.000 TRP6 10 1.020 -4.219 3.047 -5.802 -99.200 -91.000 HIS 17 0.900 -0.324 1.414 4.068 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2di2A8 ALA 1 HA 0.01 -0.13 0.16 -0.75 4.34 3.62 2di2A8 ALA 1 HB3 0.01 0.01 0.02 -0.04 1.41 1.40 2di2A8 GLN 2 H 0.01 0.01 -0.01 -0.55 8.47 7.93 2di2A8 GLN 2 HA 0.01 0.21 0.64 -0.75 4.36 4.47 2di2A8 GLN 2 HB2 0.01 -0.19 0.24 -0.04 2.15 2.17 2di2A8 GLN 2 HB3 0.01 0.01 0.16 -0.04 2.02 2.16 2di2A8 GLN 2 HG2 0.01 0.03 -0.04 -0.04 2.40 2.36 2di2A8 GLN 2 HG3 0.01 -0.01 0.05 -0.04 2.39 2.40 2di2A8 GLN 2 HE21 0.01 -0.09 0.04 -0.04 6.97 6.89 2di2A8 GLN 2 HE22 0.01 0.03 0.00 -0.04 7.69 7.69 2di2A8 GLN 3 H 0.01 -0.08 0.14 -0.55 8.47 8.00 2di2A8 GLN 3 HA 0.01 0.32 0.84 -0.75 4.36 4.78 2di2A8 GLN 3 HB2 0.01 -0.15 0.04 -0.04 2.15 2.01 2di2A8 GLN 3 HB3 0.01 0.06 -0.11 -0.04 2.02 1.93 2di2A8 GLN 3 HG2 0.01 0.09 -0.06 -0.04 2.40 2.39 2di2A8 GLN 3 HG3 0.01 -0.01 -0.39 -0.04 2.39 1.96 2di2A8 GLN 3 HE21 0.01 -0.09 -0.04 -0.04 6.97 6.80 2di2A8 GLN 3 HE22 0.01 0.02 -0.05 -0.04 7.69 7.63 2di2A8 ARG 4 H 0.01 -0.09 0.11 -0.55 8.46 7.94 2di2A8 ARG 4 HA 0.01 -0.02 0.32 -0.75 4.34 3.90 2di2A8 ARG 4 HB2 0.01 0.35 0.02 -0.04 1.90 2.24 2di2A8 ARG 4 HB3 0.01 -0.00 0.15 -0.04 1.80 1.91 2di2A8 ARG 4 HG2 0.01 -0.12 -0.09 -0.04 1.67 1.44 2di2A8 ARG 4 HG3 0.01 0.08 -0.57 -0.04 1.67 1.15 2di2A8 ARG 4 HD2 0.01 0.00 -0.07 -0.04 3.22 3.12 2di2A8 ARG 4 HD3 0.01 0.06 -0.07 -0.04 3.22 3.17 2di2A8 LYS 5 H 0.01 -0.08 -0.20 -0.55 8.42 7.60 2di2A8 LYS 5 HA 0.01 0.06 0.34 -0.75 4.32 3.98 2di2A8 LYS 5 HB2 0.01 -0.05 0.15 -0.04 1.87 1.93 2di2A8 LYS 5 HB3 0.01 0.35 0.01 -0.04 1.79 2.11 2di2A8 LYS 5 HG2 0.01 0.17 -0.69 -0.04 1.46 0.91 2di2A8 LYS 5 HG3 0.01 -0.09 -0.14 -0.04 1.46 1.20 2di2A8 LYS 5 HD2 0.00 0.04 -0.04 -0.04 1.69 1.65 2di2A8 LYS 5 HD3 0.01 0.02 -0.05 -0.04 1.68 1.62 2di2A8 LYS 5 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 2di2A8 LYS 5 HE3 0.01 -0.05 0.06 -0.04 2.99 2.96 2di2A8 VAL 6 H 0.02 0.19 0.14 -0.55 8.24 8.03 2di2A8 VAL 6 HA 0.01 0.21 0.56 -0.75 4.13 4.15 2di2A8 VAL 6 HB 0.01 -0.01 -0.10 -0.04 2.12 1.98 2di2A8 VAL 6 HG13 0.01 0.11 0.01 -0.04 0.97 1.06 2di2A8 VAL 6 HG23 0.01 -0.00 -0.29 -0.04 0.95 0.62 2di2A8 ILE 7 H 0.01 0.23 0.08 -0.55 8.25 8.02 2di2A8 ILE 7 HA 0.03 0.09 0.60 -0.75 4.18 4.15 2di2A8 ILE 7 HB 0.01 0.06 0.20 -0.04 1.89 2.12 2di2A8 ILE 7 HG12 0.04 -0.02 0.07 -0.04 1.49 1.54 2di2A8 ILE 7 HG13 0.02 0.08 0.03 -0.04 1.21 1.29 2di2A8 ILE 7 HG23 -0.03 -0.04 -0.01 -0.04 0.93 0.81 2di2A8 ILE 7 HD13 0.03 -0.01 0.05 -0.04 0.88 0.91 2di2A8 ARG 8 H 0.03 0.43 0.12 -0.55 8.46 8.49 2di2A8 ARG 8 HA -0.00 0.20 -0.09 -0.75 4.34 3.70 2di2A8 ARG 8 HB2 0.02 0.02 -0.15 -0.04 1.90 1.75 2di2A8 ARG 8 HB3 0.02 -0.06 -0.15 -0.04 1.80 1.57 2di2A8 ARG 8 HG2 0.04 0.05 -0.00 -0.04 1.67 1.72 2di2A8 ARG 8 HG3 0.06 -0.11 -0.19 -0.04 1.67 1.40 2di2A8 ARG 8 HD2 0.08 0.01 -0.26 -0.04 3.22 3.01 2di2A8 ARG 8 HD3 0.04 0.02 -0.09 -0.04 3.22 3.15 2di2A8 CYS 9 H -0.07 0.06 -0.77 -0.55 8.50 7.18 2di2A8 CYS 9 HA -0.20 -0.26 0.47 -0.75 4.58 3.84 2di2A8 CYS 9 HB2 -0.94 0.57 -0.02 -0.04 2.97 2.54 2di2A8 CYS 9 HB3 -0.23 -0.17 0.13 -0.04 2.97 2.65 2di2A8 TRP 10 H 0.33 0.07 0.08 -0.55 7.97 7.90 2di2A8 TRP 10 HA -0.02 0.15 0.24 -0.75 4.62 4.24 2di2A8 TRP 10 HB2 -0.01 0.11 0.07 -0.04 3.23 3.36 2di2A8 TRP 10 HB3 -0.02 -0.02 0.09 -0.04 3.23 3.23 2di2A8 TRP 10 HD1 -0.04 -0.10 0.14 -0.04 7.22 7.17 2di2A8 TRP 10 HE1 -0.03 -0.05 0.01 -0.04 10.20 10.09 2di2A8 TRP 10 HE3 -0.01 0.05 -0.16 -0.04 7.59 7.43 2di2A8 TRP 10 HZ2 -0.01 0.01 -0.08 -0.04 7.44 7.32 2di2A8 TRP 10 HZ3 -0.00 0.05 -0.06 -0.04 7.13 7.08 2di2A8 TRP 10 HH2 -0.00 0.04 -0.05 -0.04 7.19 7.14 2di2A8 ALA 11 H -0.84 -0.21 -0.66 -0.55 8.40 6.14 2di2A8 ALA 11 HA -0.61 0.17 0.54 -0.75 4.34 3.69 2di2A8 ALA 11 HB3 -0.78 -0.02 0.05 -0.04 1.41 0.62 2di2A8 CYS 12 H -0.19 0.19 -0.09 -0.55 8.50 7.87 2di2A8 CYS 12 HA -0.05 0.13 0.97 -0.75 4.58 4.88 2di2A8 CYS 12 HB2 0.12 -0.16 0.21 -0.04 2.97 3.10 2di2A8 CYS 12 HB3 0.03 -0.05 0.06 -0.04 2.97 2.97 2di2A8 GLY 13 H 0.00 0.00 0.35 -0.55 8.43 8.24 2di2A8 GLY 13 HA2 0.02 0.06 0.33 -0.51 4.01 3.91 2di2A8 GLY 13 HA3 0.02 0.15 0.94 -0.51 4.01 4.61 2di2A8 LYS 14 H 0.04 0.23 0.19 -0.55 8.42 8.32 2di2A8 LYS 14 HA 0.05 0.18 0.91 -0.75 4.32 4.70 2di2A8 LYS 14 HB2 0.11 -0.02 -0.18 -0.04 1.87 1.74 2di2A8 LYS 14 HB3 0.27 -0.07 -0.03 -0.04 1.79 1.92 2di2A8 LYS 14 HG2 0.07 0.05 -0.11 -0.04 1.46 1.43 2di2A8 LYS 14 HG3 0.04 0.06 0.05 -0.04 1.46 1.57 2di2A8 LYS 14 HD2 0.00 0.04 -0.04 -0.04 1.69 1.65 2di2A8 LYS 14 HD3 0.00 0.01 -0.06 -0.04 1.68 1.59 2di2A8 LYS 14 HE2 -0.12 -0.03 -0.05 -0.04 2.99 2.75 2di2A8 LYS 14 HE3 0.11 -0.07 -0.10 -0.04 2.99 2.89 2di2A8 GLU 15 H 0.04 0.18 0.09 -0.55 8.60 8.36 2di2A8 GLU 15 HA 0.01 0.13 0.34 -0.75 4.29 4.01 2di2A8 GLU 15 HB2 0.02 0.04 0.18 -0.04 2.09 2.30 2di2A8 GLU 15 HB3 0.02 0.02 -0.04 -0.04 1.99 1.95 2di2A8 GLU 15 HG2 0.02 -0.08 -0.13 -0.04 2.34 2.11 2di2A8 GLU 15 HG3 0.02 -0.03 -0.14 -0.04 2.34 2.15 2di2A8 GLY 16 H 0.01 0.57 0.19 -0.55 8.43 8.65 2di2A8 GLY 16 HA2 0.04 -0.01 0.35 -0.51 4.01 3.89 2di2A8 GLY 16 HA3 0.08 0.07 0.54 -0.51 4.01 4.19 2di2A8 HIS 17 H 0.33 0.12 0.01 -0.55 8.41 8.33 2di2A8 HIS 17 HA 0.00 0.11 0.59 -0.75 4.63 4.57 2di2A8 HIS 17 HB2 -0.02 0.06 0.04 -0.04 3.26 3.30 2di2A8 HIS 17 HB3 -0.01 0.02 0.07 -0.04 3.20 3.24 2di2A8 HIS 17 HD2 -0.06 0.07 -0.20 -0.04 6.97 6.74 2di2A8 HIS 17 HE1 -0.05 -0.04 -0.00 -0.04 7.75 7.62 2di2A8 SER 18 H -0.00 0.17 0.17 -0.55 8.46 8.26 2di2A8 SER 18 HA -0.14 0.07 0.76 -0.75 4.49 4.43 2di2A8 SER 18 HB2 0.00 0.12 0.11 -0.04 3.95 4.15 2di2A8 SER 18 HB3 0.01 0.07 0.15 -0.04 3.93 4.12 2di2A8 ALA 19 H -0.08 0.11 0.24 -0.55 8.40 8.12 2di2A8 ALA 19 HA -0.33 0.12 0.43 -0.75 4.34 3.81 2di2A8 ALA 19 HB3 -0.91 -0.00 0.10 -0.04 1.41 0.56 2di2A8 ARG 20 H 0.08 -0.02 -0.35 -0.55 8.46 7.62 2di2A8 ARG 20 HA 0.09 0.12 0.36 -0.75 4.34 4.16 2di2A8 ARG 20 HB2 0.10 -0.13 0.06 -0.04 1.90 1.89 2di2A8 ARG 20 HB3 0.06 0.08 -0.03 -0.04 1.80 1.86 2di2A8 ARG 20 HG2 0.10 0.08 0.08 -0.04 1.67 1.89 2di2A8 ARG 20 HG3 0.17 -0.05 0.03 -0.04 1.67 1.78 2di2A8 ARG 20 HD2 0.06 0.03 0.02 -0.04 3.22 3.29 2di2A8 ARG 20 HD3 0.07 -0.03 0.02 -0.04 3.22 3.23 2di2A8 GLN 21 H 0.00 0.22 -0.73 -0.55 8.47 7.42 2di2A8 GLN 21 HA 0.02 0.21 0.68 -0.75 4.36 4.51 2di2A8 GLN 21 HB2 0.04 -0.12 -0.06 -0.04 2.15 1.97 2di2A8 GLN 21 HB3 0.04 -0.02 0.09 -0.04 2.02 2.08 2di2A8 GLN 21 HG2 0.03 0.35 -0.16 -0.04 2.40 2.58 2di2A8 GLN 21 HG3 0.03 -0.08 -0.14 -0.04 2.39 2.16 2di2A8 GLN 21 HE21 0.02 0.02 0.01 -0.04 6.97 6.97 2di2A8 GLN 21 HE22 0.01 -0.01 0.02 -0.04 7.69 7.66 2di2A8 CYS 22 H 0.00 0.10 0.01 -0.55 8.50 8.06 2di2A8 CYS 22 HA 0.14 0.01 0.53 -0.75 4.58 4.50 2di2A8 CYS 22 HB2 0.31 -0.03 0.01 -0.04 2.97 3.21 2di2A8 CYS 22 HB3 0.15 -0.02 -0.08 -0.04 2.97 2.98 2di2A8 ARG 23 H -0.06 0.10 0.18 -0.55 8.46 8.13 2di2A8 ARG 23 HA -0.03 0.20 0.58 -0.75 4.34 4.33 2di2A8 ARG 23 HB2 -0.03 0.05 0.04 -0.04 1.90 1.92 2di2A8 ARG 23 HB3 -0.05 -0.04 0.03 -0.04 1.80 1.70 2di2A8 ARG 23 HG2 -0.03 0.01 0.08 -0.04 1.67 1.68 2di2A8 ARG 23 HG3 -0.03 0.03 0.05 -0.04 1.67 1.68 2di2A8 ARG 23 HD2 -0.02 0.01 -0.00 -0.04 3.22 3.16 2di2A8 ARG 23 HD3 -0.03 -0.00 -0.00 -0.04 3.22 3.14 2di2A8 ALA 24 H -0.07 -0.07 -0.15 -0.55 8.40 7.57 2di2A8 ALA 24 HA -0.05 0.20 0.56 -0.75 4.34 4.29 2di2A8 ALA 24 HB3 -0.07 -0.03 0.06 -0.04 1.41 1.33 2di2A8 PRO 25 HA -0.07 0.12 0.38 -0.51 4.44 4.35 2di2A8 PRO 25 HB2 -0.03 0.03 0.26 -0.04 2.28 2.49 2di2A8 PRO 25 HB3 -0.04 0.02 0.10 -0.04 2.02 2.06 2di2A8 PRO 25 HG2 -0.03 -0.04 0.07 -0.04 2.03 1.99 2di2A8 PRO 25 HG3 -0.03 0.07 0.09 -0.04 2.03 2.12 2di2A8 PRO 25 HD2 -0.04 -0.08 0.13 -0.04 3.68 3.65 2di2A8 PRO 25 HD3 -0.04 0.54 0.32 -0.04 3.65 4.43 2di2A8 ARG 26 H -0.05 0.45 -0.45 -0.55 8.46 7.86 2di2A8 ARG 26 HA -0.02 -0.02 0.44 -0.75 4.34 3.98 2di2A8 ARG 26 HB2 -0.04 0.05 -0.50 -0.04 1.90 1.36 2di2A8 ARG 26 HB3 -0.02 0.02 0.12 -0.04 1.80 1.88 2di2A8 ARG 26 HG2 -0.01 0.02 0.22 -0.04 1.67 1.85 2di2A8 ARG 26 HG3 -0.02 0.09 0.02 -0.04 1.67 1.71 2di2A8 ARG 26 HD2 0.01 -0.01 0.02 -0.04 3.22 3.19 2di2A8 ARG 26 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.17 2di2A8 ARG 27 H -0.01 0.20 0.12 -0.55 8.46 8.21 2di2A8 ARG 27 HA -0.01 0.03 0.29 -0.75 4.34 3.90 2di2A8 ARG 27 HB2 -0.01 -0.02 -0.33 -0.04 1.90 1.50 2di2A8 ARG 27 HB3 -0.01 0.18 0.11 -0.04 1.80 2.04 2di2A8 ARG 27 HG2 -0.01 -0.00 0.06 -0.04 1.67 1.68 2di2A8 ARG 27 HG3 -0.01 -0.03 0.07 -0.04 1.67 1.67 2di2A8 ARG 27 HD2 -0.00 -0.02 0.00 -0.04 3.22 3.16 2di2A8 ARG 27 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.15 2di2A8 GLN 28 H -0.02 -0.06 -0.82 -0.55 8.47 7.02 2di2A8 GLN 28 HA -0.03 -0.07 0.13 -0.75 4.36 3.63 2di2A8 GLN 28 HB2 -0.02 0.10 -0.43 -0.04 2.15 1.77 2di2A8 GLN 28 HB3 -0.03 0.02 0.12 -0.04 2.02 2.09 2di2A8 GLN 28 HG2 -0.04 -0.04 -0.04 -0.04 2.40 2.25 2di2A8 GLN 28 HG3 -0.02 -0.06 -0.14 -0.04 2.39 2.14 2di2A8 GLN 28 HE21 -0.01 0.02 -0.11 -0.04 6.97 6.83 2di2A8 GLN 28 HE22 -0.01 0.00 -0.05 -0.04 7.69 7.59 2di2A8 GLY 29 H -0.02 0.19 -0.55 -0.55 8.43 7.50 2di2A8 GLY 29 HA2 -0.02 0.07 0.31 -0.51 4.01 3.87 2di2A8 GLY 29 HA3 -0.01 0.10 0.10 -0.51 4.01 3.68