============================================================================= 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 -3.251 2.971 -4.417 -99.200 -91.000 TRP6 10 1.020 -3.988 4.119 -6.380 -99.200 -91.000 HIS 17 0.900 -0.339 0.800 3.869 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2di2A6 ALA 1 HA 0.00 -0.04 0.19 -0.75 4.34 3.74 2di2A6 ALA 1 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 2di2A6 GLN 2 H 0.00 0.06 0.08 -0.55 8.47 8.07 2di2A6 GLN 2 HA 0.00 -0.02 0.33 -0.75 4.36 3.91 2di2A6 GLN 2 HB2 0.00 0.01 -0.67 -0.04 2.15 1.46 2di2A6 GLN 2 HB3 0.00 0.11 0.08 -0.04 2.02 2.17 2di2A6 GLN 2 HG2 0.00 -0.04 0.11 -0.04 2.40 2.43 2di2A6 GLN 2 HG3 0.00 -0.00 -0.01 -0.04 2.39 2.34 2di2A6 GLN 2 HE21 0.00 -0.02 0.02 -0.04 6.97 6.93 2di2A6 GLN 2 HE22 0.00 -0.02 0.01 -0.04 7.69 7.65 2di2A6 GLN 3 H 0.00 0.14 0.10 -0.55 8.47 8.16 2di2A6 GLN 3 HA 0.00 0.14 0.85 -0.75 4.36 4.59 2di2A6 GLN 3 HB2 0.00 -0.05 0.02 -0.04 2.15 2.08 2di2A6 GLN 3 HB3 0.00 0.02 0.25 -0.04 2.02 2.24 2di2A6 GLN 3 HG2 0.00 0.01 -0.03 -0.04 2.40 2.34 2di2A6 GLN 3 HG3 0.00 0.01 0.02 -0.04 2.39 2.38 2di2A6 GLN 3 HE21 -0.00 -0.00 -0.02 -0.04 6.97 6.91 2di2A6 GLN 3 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.63 2di2A6 ARG 4 H 0.00 0.23 -0.12 -0.55 8.46 8.02 2di2A6 ARG 4 HA 0.00 0.00 0.33 -0.75 4.34 3.92 2di2A6 ARG 4 HB2 0.00 0.18 -0.37 -0.04 1.90 1.67 2di2A6 ARG 4 HB3 0.00 -0.01 0.11 -0.04 1.80 1.86 2di2A6 ARG 4 HG2 0.00 -0.01 -0.00 -0.04 1.67 1.62 2di2A6 ARG 4 HG3 0.00 0.02 0.03 -0.04 1.67 1.69 2di2A6 ARG 4 HD2 0.00 0.01 -0.06 -0.04 3.22 3.13 2di2A6 ARG 4 HD3 0.00 -0.04 -0.34 -0.04 3.22 2.80 2di2A6 LYS 5 H 0.00 0.13 0.18 -0.55 8.42 8.19 2di2A6 LYS 5 HA 0.00 0.19 0.82 -0.75 4.32 4.58 2di2A6 LYS 5 HB2 0.00 -0.09 0.08 -0.04 1.87 1.82 2di2A6 LYS 5 HB3 0.00 0.07 -0.19 -0.04 1.79 1.63 2di2A6 LYS 5 HG2 0.00 -0.03 -0.02 -0.04 1.46 1.37 2di2A6 LYS 5 HG3 0.00 0.11 -0.01 -0.04 1.46 1.52 2di2A6 LYS 5 HD2 0.00 -0.01 -0.10 -0.04 1.69 1.54 2di2A6 LYS 5 HD3 0.00 -0.04 -0.07 -0.04 1.68 1.54 2di2A6 LYS 5 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 2di2A6 LYS 5 HE3 0.01 0.02 -0.03 -0.04 2.99 2.94 2di2A6 VAL 6 H 0.00 0.09 0.09 -0.55 8.24 7.88 2di2A6 VAL 6 HA -0.00 0.05 0.30 -0.75 4.13 3.72 2di2A6 VAL 6 HB -0.00 -0.02 -0.11 -0.04 2.12 1.96 2di2A6 VAL 6 HG13 -0.00 0.02 0.03 -0.04 0.97 0.97 2di2A6 VAL 6 HG23 0.01 0.03 0.05 -0.04 0.95 1.00 2di2A6 ILE 7 H -0.02 0.08 0.12 -0.55 8.25 7.88 2di2A6 ILE 7 HA -0.01 0.16 0.57 -0.75 4.18 4.14 2di2A6 ILE 7 HB -0.02 0.06 0.13 -0.04 1.89 2.02 2di2A6 ILE 7 HG12 -0.03 -0.09 -0.02 -0.04 1.49 1.31 2di2A6 ILE 7 HG13 -0.02 0.09 0.06 -0.04 1.21 1.31 2di2A6 ILE 7 HG23 -0.06 0.04 0.07 -0.04 0.93 0.94 2di2A6 ILE 7 HD13 -0.04 -0.01 0.06 -0.04 0.88 0.85 2di2A6 ARG 8 H -0.01 0.28 0.07 -0.55 8.46 8.25 2di2A6 ARG 8 HA -0.05 0.14 -0.12 -0.75 4.34 3.56 2di2A6 ARG 8 HB2 -0.00 0.17 -0.16 -0.04 1.90 1.87 2di2A6 ARG 8 HB3 -0.00 0.03 -0.09 -0.04 1.80 1.70 2di2A6 ARG 8 HG2 0.01 -0.06 0.00 -0.04 1.67 1.59 2di2A6 ARG 8 HG3 0.02 -0.03 -0.14 -0.04 1.67 1.48 2di2A6 ARG 8 HD2 0.01 0.01 -0.01 -0.04 3.22 3.20 2di2A6 ARG 8 HD3 0.01 0.04 -0.01 -0.04 3.22 3.22 2di2A6 CYS 9 H -0.19 0.60 -0.41 -0.55 8.50 7.96 2di2A6 CYS 9 HA -0.05 -0.11 0.38 -0.75 4.58 4.05 2di2A6 CYS 9 HB2 -1.33 0.24 0.04 -0.04 2.97 1.87 2di2A6 CYS 9 HB3 -0.07 -0.16 0.00 -0.04 2.97 2.70 2di2A6 TRP 10 H 0.35 0.03 0.08 -0.55 7.97 7.88 2di2A6 TRP 10 HA -0.02 0.14 0.31 -0.75 4.62 4.30 2di2A6 TRP 10 HB2 -0.01 0.09 0.10 -0.04 3.23 3.37 2di2A6 TRP 10 HB3 -0.02 -0.10 0.16 -0.04 3.23 3.23 2di2A6 TRP 10 HD1 -0.00 -0.34 0.03 -0.04 7.22 6.87 2di2A6 TRP 10 HE1 0.02 0.08 -0.02 -0.04 10.20 10.24 2di2A6 TRP 10 HE3 -0.00 -0.00 -0.01 -0.04 7.59 7.53 2di2A6 TRP 10 HZ2 0.01 0.08 -0.06 -0.04 7.44 7.42 2di2A6 TRP 10 HZ3 0.00 0.01 -0.02 -0.04 7.13 7.08 2di2A6 TRP 10 HH2 0.00 0.03 -0.03 -0.04 7.19 7.16 2di2A6 ALA 11 H 0.21 -0.18 -0.62 -0.55 8.40 7.27 2di2A6 ALA 11 HA -0.70 0.23 0.79 -0.75 4.34 3.91 2di2A6 ALA 11 HB3 -0.14 -0.02 0.01 -0.04 1.41 1.22 2di2A6 CYS 12 H 0.04 0.15 -0.01 -0.55 8.50 8.13 2di2A6 CYS 12 HA 0.02 0.20 0.91 -0.75 4.58 4.96 2di2A6 CYS 12 HB2 0.31 -0.04 0.04 -0.04 2.97 3.23 2di2A6 CYS 12 HB3 0.16 0.03 0.04 -0.04 2.97 3.16 2di2A6 GLY 13 H 0.01 0.69 0.32 -0.55 8.43 8.91 2di2A6 GLY 13 HA2 0.00 0.12 0.38 -0.51 4.01 4.00 2di2A6 GLY 13 HA3 -0.00 0.05 0.52 -0.51 4.01 4.07 2di2A6 LYS 14 H 0.08 -0.08 -0.59 -0.55 8.42 7.28 2di2A6 LYS 14 HA 0.04 0.17 0.68 -0.75 4.32 4.46 2di2A6 LYS 14 HB2 0.19 -0.04 -0.10 -0.04 1.87 1.87 2di2A6 LYS 14 HB3 0.20 0.01 -0.19 -0.04 1.79 1.77 2di2A6 LYS 14 HG2 0.06 0.00 -0.04 -0.04 1.46 1.45 2di2A6 LYS 14 HG3 0.05 0.06 -0.05 -0.04 1.46 1.48 2di2A6 LYS 14 HD2 0.03 0.07 -0.09 -0.04 1.69 1.66 2di2A6 LYS 14 HD3 0.06 -0.04 -0.08 -0.04 1.68 1.58 2di2A6 LYS 14 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.91 2di2A6 LYS 14 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 2di2A6 GLU 15 H 0.04 0.18 0.09 -0.55 8.60 8.36 2di2A6 GLU 15 HA -0.03 0.22 0.55 -0.75 4.29 4.27 2di2A6 GLU 15 HB2 0.02 0.03 0.11 -0.04 2.09 2.20 2di2A6 GLU 15 HB3 0.01 -0.06 -0.10 -0.04 1.99 1.79 2di2A6 GLU 15 HG2 -0.00 0.03 -0.27 -0.04 2.34 2.06 2di2A6 GLU 15 HG3 0.00 -0.01 -0.30 -0.04 2.34 1.99 2di2A6 GLY 16 H -0.02 0.22 0.23 -0.55 8.43 8.31 2di2A6 GLY 16 HA2 0.06 -0.00 0.31 -0.51 4.01 3.86 2di2A6 GLY 16 HA3 0.13 0.18 0.63 -0.51 4.01 4.44 2di2A6 HIS 17 H -0.15 0.21 0.25 -0.55 8.41 8.17 2di2A6 HIS 17 HA 0.02 0.13 0.64 -0.75 4.63 4.67 2di2A6 HIS 17 HB2 0.03 0.01 0.02 -0.04 3.26 3.29 2di2A6 HIS 17 HB3 0.02 0.16 -0.33 -0.04 3.20 3.01 2di2A6 HIS 17 HD2 0.07 0.07 -0.33 -0.04 6.97 6.74 2di2A6 HIS 17 HE1 0.03 -0.00 -0.18 -0.04 7.75 7.56 2di2A6 SER 18 H 0.10 0.20 0.16 -0.55 8.46 8.36 2di2A6 SER 18 HA -0.05 0.15 0.93 -0.75 4.49 4.76 2di2A6 SER 18 HB2 -0.04 -0.01 0.17 -0.04 3.95 4.03 2di2A6 SER 18 HB3 -0.01 0.08 0.05 -0.04 3.93 4.01 2di2A6 ALA 19 H -0.00 0.16 0.21 -0.55 8.40 8.23 2di2A6 ALA 19 HA 0.36 0.06 0.42 -0.75 4.34 4.43 2di2A6 ALA 19 HB3 -0.32 0.04 0.12 -0.04 1.41 1.21 2di2A6 ARG 20 H -0.04 0.02 -0.21 -0.55 8.46 7.68 2di2A6 ARG 20 HA -0.01 0.08 0.31 -0.75 4.34 3.97 2di2A6 ARG 20 HB2 -0.04 -0.03 0.09 -0.04 1.90 1.88 2di2A6 ARG 20 HB3 0.01 -0.04 -0.04 -0.04 1.80 1.68 2di2A6 ARG 20 HG2 0.00 0.08 0.09 -0.04 1.67 1.80 2di2A6 ARG 20 HG3 -0.02 0.00 0.04 -0.04 1.67 1.65 2di2A6 ARG 20 HD2 0.01 -0.05 -0.10 -0.04 3.22 3.04 2di2A6 ARG 20 HD3 0.01 0.04 -0.06 -0.04 3.22 3.16 2di2A6 GLN 21 H 0.10 0.26 -0.77 -0.55 8.47 7.51 2di2A6 GLN 21 HA 0.06 0.23 0.81 -0.75 4.36 4.70 2di2A6 GLN 21 HB2 0.07 -0.14 -0.10 -0.04 2.15 1.94 2di2A6 GLN 21 HB3 0.08 -0.05 0.02 -0.04 2.02 2.03 2di2A6 GLN 21 HG2 0.03 -0.01 0.07 -0.04 2.40 2.44 2di2A6 GLN 21 HG3 0.03 0.13 0.04 -0.04 2.39 2.55 2di2A6 GLN 21 HE21 0.02 0.05 -0.09 -0.04 6.97 6.91 2di2A6 GLN 21 HE22 0.02 -0.02 -0.03 -0.04 7.69 7.62 2di2A6 CYS 22 H 0.18 0.47 0.08 -0.55 8.50 8.68 2di2A6 CYS 22 HA 0.28 -0.11 0.29 -0.75 4.58 4.29 2di2A6 CYS 22 HB2 0.31 0.11 0.31 -0.04 2.97 3.65 2di2A6 CYS 22 HB3 0.20 0.15 0.13 -0.04 2.97 3.40 2di2A6 ARG 23 H -0.07 0.07 0.25 -0.55 8.46 8.16 2di2A6 ARG 23 HA 0.01 0.14 0.48 -0.75 4.34 4.21 2di2A6 ARG 23 HB2 -0.03 -0.03 0.15 -0.04 1.90 1.95 2di2A6 ARG 23 HB3 -0.04 0.08 0.13 -0.04 1.80 1.93 2di2A6 ARG 23 HG2 -0.14 -0.09 -0.05 -0.04 1.67 1.35 2di2A6 ARG 23 HG3 -0.09 -0.02 -0.06 -0.04 1.67 1.46 2di2A6 ARG 23 HD2 -0.11 0.15 0.08 -0.04 3.22 3.29 2di2A6 ARG 23 HD3 -0.37 -0.07 -0.02 -0.04 3.22 2.72 2di2A6 ALA 24 H 0.03 -0.08 -0.71 -0.55 8.40 7.10 2di2A6 ALA 24 HA -0.01 0.13 0.59 -0.75 4.34 4.30 2di2A6 ALA 24 HB3 0.02 -0.01 -0.02 -0.04 1.41 1.36 2di2A6 PRO 25 HA -0.00 0.10 0.37 -0.51 4.44 4.40 2di2A6 PRO 25 HB2 -0.02 0.01 -0.01 -0.04 2.28 2.23 2di2A6 PRO 25 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 2di2A6 PRO 25 HG2 -0.02 0.00 0.09 -0.04 2.03 2.07 2di2A6 PRO 25 HG3 -0.01 0.06 0.09 -0.04 2.03 2.13 2di2A6 PRO 25 HD2 -0.01 0.07 0.25 -0.04 3.68 3.94 2di2A6 PRO 25 HD3 -0.01 0.24 0.24 -0.04 3.65 4.08 2di2A6 ARG 26 H -0.03 0.10 -0.16 -0.55 8.46 7.81 2di2A6 ARG 26 HA -0.06 -0.03 0.37 -0.75 4.34 3.86 2di2A6 ARG 26 HB2 -0.05 -0.09 0.19 -0.04 1.90 1.90 2di2A6 ARG 26 HB3 -0.11 0.37 0.20 -0.04 1.80 2.22 2di2A6 ARG 26 HG2 -0.06 -0.05 0.06 -0.04 1.67 1.58 2di2A6 ARG 26 HG3 -0.05 -0.01 0.04 -0.04 1.67 1.61 2di2A6 ARG 26 HD2 -0.08 -0.01 -0.05 -0.04 3.22 3.04 2di2A6 ARG 26 HD3 -0.14 0.10 -0.08 -0.04 3.22 3.06 2di2A6 ARG 27 H -0.08 0.10 0.23 -0.55 8.46 8.17 2di2A6 ARG 27 HA -0.11 -0.05 0.35 -0.75 4.34 3.78 2di2A6 ARG 27 HB2 -0.32 -0.01 -0.55 -0.04 1.90 0.98 2di2A6 ARG 27 HB3 -0.29 0.05 0.20 -0.04 1.80 1.71 2di2A6 ARG 27 HG2 -0.78 -0.02 -0.02 -0.04 1.67 0.82 2di2A6 ARG 27 HG3 -0.23 -0.01 0.04 -0.04 1.67 1.42 2di2A6 ARG 27 HD2 -0.19 -0.04 0.01 -0.04 3.22 2.96 2di2A6 ARG 27 HD3 -0.25 -0.01 0.00 -0.04 3.22 2.92 2di2A6 GLN 28 H -0.04 0.29 -1.23 -0.55 8.47 6.95 2di2A6 GLN 28 HA 0.06 -0.02 0.29 -0.75 4.36 3.93 2di2A6 GLN 28 HB2 0.00 0.08 0.18 -0.04 2.15 2.38 2di2A6 GLN 28 HB3 0.01 -0.11 -0.02 -0.04 2.02 1.86 2di2A6 GLN 28 HG2 0.05 -0.11 -0.02 -0.04 2.40 2.28 2di2A6 GLN 28 HG3 0.06 0.12 -0.01 -0.04 2.39 2.51 2di2A6 GLN 28 HE21 0.02 -0.05 -0.11 -0.04 6.97 6.80 2di2A6 GLN 28 HE22 0.01 -0.05 -0.13 -0.04 7.69 7.49 2di2A6 GLY 29 H -0.00 0.25 -0.21 -0.55 8.43 7.92 2di2A6 GLY 29 HA2 0.01 0.25 0.67 -0.51 4.01 4.43 2di2A6 GLY 29 HA3 0.01 -0.02 0.11 -0.51 4.01 3.60