============================================================================= 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 -3.127 2.377 -5.175 -99.200 -91.000 TRP6 10 1.020 -5.231 1.596 -4.347 -99.200 -91.000 HIS 17 0.900 -0.348 0.856 4.357 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2di2A4 ALA 1 HA 0.01 -0.03 0.21 -0.75 4.34 3.78 2di2A4 ALA 1 HB3 0.02 -0.04 0.08 -0.04 1.41 1.42 2di2A4 GLN 2 H 0.02 0.11 0.13 -0.55 8.47 8.19 2di2A4 GLN 2 HA 0.01 0.19 0.91 -0.75 4.36 4.72 2di2A4 GLN 2 HB2 0.02 -0.06 0.07 -0.04 2.15 2.14 2di2A4 GLN 2 HB3 0.01 0.04 0.05 -0.04 2.02 2.08 2di2A4 GLN 2 HG2 0.02 0.06 -0.20 -0.04 2.40 2.23 2di2A4 GLN 2 HG3 0.02 0.01 0.03 -0.04 2.39 2.41 2di2A4 GLN 2 HE21 0.01 0.03 0.14 -0.04 6.97 7.11 2di2A4 GLN 2 HE22 0.01 -0.00 0.10 -0.04 7.69 7.76 2di2A4 GLN 3 H 0.01 0.16 0.08 -0.55 8.47 8.17 2di2A4 GLN 3 HA 0.01 0.20 0.83 -0.75 4.36 4.64 2di2A4 GLN 3 HB2 0.00 0.05 0.11 -0.04 2.15 2.28 2di2A4 GLN 3 HB3 0.00 -0.08 0.18 -0.04 2.02 2.09 2di2A4 GLN 3 HG2 0.01 -0.09 -0.76 -0.04 2.40 1.51 2di2A4 GLN 3 HG3 0.01 0.02 -0.10 -0.04 2.39 2.27 2di2A4 GLN 3 HE21 0.01 -0.10 0.03 -0.04 6.97 6.87 2di2A4 GLN 3 HE22 0.01 1.13 0.27 -0.04 7.69 9.06 2di2A4 ARG 4 H 0.00 0.17 0.13 -0.55 8.46 8.21 2di2A4 ARG 4 HA 0.00 0.01 0.38 -0.75 4.34 3.97 2di2A4 ARG 4 HB2 -0.00 0.01 -0.62 -0.04 1.90 1.25 2di2A4 ARG 4 HB3 -0.01 0.10 0.18 -0.04 1.80 2.03 2di2A4 ARG 4 HG2 0.00 -0.25 0.15 -0.04 1.67 1.53 2di2A4 ARG 4 HG3 0.00 0.04 0.16 -0.04 1.67 1.83 2di2A4 ARG 4 HD2 0.00 -0.03 -0.05 -0.04 3.22 3.10 2di2A4 ARG 4 HD3 0.01 0.03 0.04 -0.04 3.22 3.25 2di2A4 LYS 5 H 0.00 -0.03 -0.81 -0.55 8.42 7.02 2di2A4 LYS 5 HA 0.00 0.01 0.26 -0.75 4.32 3.84 2di2A4 LYS 5 HB2 -0.00 0.29 -0.05 -0.04 1.87 2.08 2di2A4 LYS 5 HB3 0.00 -0.11 0.12 -0.04 1.79 1.76 2di2A4 LYS 5 HG2 0.00 -0.21 -0.40 -0.04 1.46 0.81 2di2A4 LYS 5 HG3 0.00 0.04 -0.16 -0.04 1.46 1.31 2di2A4 LYS 5 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 2di2A4 LYS 5 HD3 0.00 0.01 -0.01 -0.04 1.68 1.65 2di2A4 LYS 5 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 2di2A4 LYS 5 HE3 0.00 0.01 -0.03 -0.04 2.99 2.94 2di2A4 VAL 6 H 0.00 0.04 0.10 -0.55 8.24 7.83 2di2A4 VAL 6 HA -0.00 0.01 0.33 -0.75 4.13 3.71 2di2A4 VAL 6 HB -0.02 0.27 -0.06 -0.04 2.12 2.27 2di2A4 VAL 6 HG13 -0.01 -0.01 0.05 -0.04 0.97 0.95 2di2A4 VAL 6 HG23 -0.00 0.07 -0.20 -0.04 0.95 0.77 2di2A4 ILE 7 H -0.02 0.12 0.08 -0.55 8.25 7.88 2di2A4 ILE 7 HA 0.01 0.09 0.53 -0.75 4.18 4.05 2di2A4 ILE 7 HB 0.00 0.03 0.13 -0.04 1.89 2.01 2di2A4 ILE 7 HG12 0.02 -0.15 0.05 -0.04 1.49 1.37 2di2A4 ILE 7 HG13 0.06 0.08 0.04 -0.04 1.21 1.35 2di2A4 ILE 7 HG23 -0.07 0.00 -0.03 -0.04 0.93 0.80 2di2A4 ILE 7 HD13 0.05 -0.00 0.02 -0.04 0.88 0.91 2di2A4 ARG 8 H -0.02 0.33 0.07 -0.55 8.46 8.28 2di2A4 ARG 8 HA -0.15 0.38 0.12 -0.75 4.34 3.94 2di2A4 ARG 8 HB2 -0.04 -0.15 -0.14 -0.04 1.90 1.53 2di2A4 ARG 8 HB3 -0.03 0.26 -0.17 -0.04 1.80 1.81 2di2A4 ARG 8 HG2 0.01 0.07 -0.01 -0.04 1.67 1.70 2di2A4 ARG 8 HG3 0.02 -0.15 -0.20 -0.04 1.67 1.30 2di2A4 ARG 8 HD2 0.03 -0.04 -0.07 -0.04 3.22 3.10 2di2A4 ARG 8 HD3 0.01 0.16 -0.12 -0.04 3.22 3.22 2di2A4 CYS 9 H -0.26 0.71 -0.48 -0.55 8.50 7.92 2di2A4 CYS 9 HA -0.43 -0.38 0.51 -0.75 4.58 3.53 2di2A4 CYS 9 HB2 -0.38 -0.05 -0.07 -0.04 2.97 2.42 2di2A4 CYS 9 HB3 -0.62 0.05 -0.42 -0.04 2.97 1.95 2di2A4 TRP 10 H 0.13 0.07 -0.00 -0.55 7.97 7.62 2di2A4 TRP 10 HA -0.02 0.16 0.27 -0.75 4.62 4.27 2di2A4 TRP 10 HB2 -0.01 0.11 0.06 -0.04 3.23 3.35 2di2A4 TRP 10 HB3 -0.02 -0.03 0.12 -0.04 3.23 3.25 2di2A4 TRP 10 HD1 -0.00 0.09 -0.61 -0.04 7.22 6.66 2di2A4 TRP 10 HE1 0.00 0.09 -0.07 -0.04 10.20 10.19 2di2A4 TRP 10 HE3 -0.02 0.03 0.07 -0.04 7.59 7.63 2di2A4 TRP 10 HZ2 0.01 0.12 -0.05 -0.04 7.44 7.48 2di2A4 TRP 10 HZ3 -0.01 0.04 0.05 -0.04 7.13 7.17 2di2A4 TRP 10 HH2 0.00 0.08 -0.00 -0.04 7.19 7.23 2di2A4 ALA 11 H -1.30 -0.22 -0.69 -0.55 8.40 5.64 2di2A4 ALA 11 HA 0.04 0.12 0.39 -0.75 4.34 4.12 2di2A4 ALA 11 HB3 -0.47 -0.02 0.08 -0.04 1.41 0.96 2di2A4 CYS 12 H -0.14 1.00 -0.35 -0.55 8.50 8.47 2di2A4 CYS 12 HA -0.00 -0.13 0.82 -0.75 4.58 4.51 2di2A4 CYS 12 HB2 -0.00 -0.09 0.08 -0.04 2.97 2.92 2di2A4 CYS 12 HB3 0.04 -0.11 -0.08 -0.04 2.97 2.78 2di2A4 GLY 13 H -0.07 0.08 0.14 -0.55 8.43 8.03 2di2A4 GLY 13 HA2 -0.01 0.09 0.29 -0.51 4.01 3.87 2di2A4 GLY 13 HA3 0.00 0.19 0.92 -0.51 4.01 4.62 2di2A4 LYS 14 H -0.11 0.13 0.05 -0.55 8.42 7.94 2di2A4 LYS 14 HA -0.01 0.18 0.78 -0.75 4.32 4.52 2di2A4 LYS 14 HB2 0.04 -0.07 -0.34 -0.04 1.87 1.46 2di2A4 LYS 14 HB3 0.14 -0.04 -0.10 -0.04 1.79 1.76 2di2A4 LYS 14 HG2 0.02 -0.01 0.09 -0.04 1.46 1.53 2di2A4 LYS 14 HG3 0.04 -0.03 -0.06 -0.04 1.46 1.37 2di2A4 LYS 14 HD2 0.07 -0.03 -0.11 -0.04 1.69 1.58 2di2A4 LYS 14 HD3 0.13 -0.04 -0.41 -0.04 1.68 1.31 2di2A4 LYS 14 HE2 0.03 -0.00 0.07 -0.04 2.99 3.04 2di2A4 LYS 14 HE3 0.03 -0.07 -0.00 -0.04 2.99 2.90 2di2A4 GLU 15 H -0.01 0.15 0.10 -0.55 8.60 8.29 2di2A4 GLU 15 HA -0.07 0.05 0.32 -0.75 4.29 3.84 2di2A4 GLU 15 HB2 -0.02 0.43 -0.10 -0.04 2.09 2.37 2di2A4 GLU 15 HB3 -0.00 -0.11 0.18 -0.04 1.99 2.02 2di2A4 GLU 15 HG2 -0.01 -0.14 -0.20 -0.04 2.34 1.95 2di2A4 GLU 15 HG3 -0.00 0.09 -0.12 -0.04 2.34 2.26 2di2A4 GLY 16 H -0.06 0.17 0.20 -0.55 8.43 8.20 2di2A4 GLY 16 HA2 0.04 -0.01 0.31 -0.51 4.01 3.85 2di2A4 GLY 16 HA3 0.12 0.16 0.59 -0.51 4.01 4.38 2di2A4 HIS 17 H -0.23 0.31 0.28 -0.55 8.41 8.22 2di2A4 HIS 17 HA -0.04 0.10 0.55 -0.75 4.63 4.48 2di2A4 HIS 17 HB2 -0.07 -0.04 0.04 -0.04 3.26 3.15 2di2A4 HIS 17 HB3 -0.05 0.22 -0.31 -0.04 3.20 3.02 2di2A4 HIS 17 HD2 -0.15 -0.00 -0.32 -0.04 6.97 6.46 2di2A4 HIS 17 HE1 -0.05 -0.01 -0.17 -0.04 7.75 7.47 2di2A4 SER 18 H 0.00 0.24 0.17 -0.55 8.46 8.32 2di2A4 SER 18 HA -0.29 0.09 1.03 -0.75 4.49 4.56 2di2A4 SER 18 HB2 -0.08 -0.04 0.14 -0.04 3.95 3.93 2di2A4 SER 18 HB3 -0.05 0.10 -0.02 -0.04 3.93 3.92 2di2A4 ALA 19 H -0.92 0.06 0.22 -0.55 8.40 7.21 2di2A4 ALA 19 HA -0.55 0.14 0.41 -0.75 4.34 3.58 2di2A4 ALA 19 HB3 -2.60 -0.02 0.10 -0.04 1.41 -1.15 2di2A4 ARG 20 H -0.39 -0.02 -0.28 -0.55 8.46 7.22 2di2A4 ARG 20 HA 0.02 0.08 0.32 -0.75 4.34 4.01 2di2A4 ARG 20 HB2 0.07 -0.10 0.08 -0.04 1.90 1.91 2di2A4 ARG 20 HB3 0.00 0.03 -0.06 -0.04 1.80 1.73 2di2A4 ARG 20 HG2 0.05 0.03 0.01 -0.04 1.67 1.72 2di2A4 ARG 20 HG3 0.08 0.06 0.11 -0.04 1.67 1.87 2di2A4 ARG 20 HD2 0.19 -0.01 0.03 -0.04 3.22 3.39 2di2A4 ARG 20 HD3 0.13 -0.04 0.02 -0.04 3.22 3.29 2di2A4 GLN 21 H -0.11 0.46 -0.58 -0.55 8.47 7.70 2di2A4 GLN 21 HA -0.03 0.21 0.82 -0.75 4.36 4.61 2di2A4 GLN 21 HB2 0.01 -0.11 0.03 -0.04 2.15 2.03 2di2A4 GLN 21 HB3 -0.02 0.03 0.11 -0.04 2.02 2.10 2di2A4 GLN 21 HG2 -0.01 0.08 -0.89 -0.04 2.40 1.54 2di2A4 GLN 21 HG3 -0.01 -0.13 -0.11 -0.04 2.39 2.11 2di2A4 GLN 21 HE21 0.01 -0.07 -0.01 -0.04 6.97 6.86 2di2A4 GLN 21 HE22 0.00 0.02 -0.00 -0.04 7.69 7.67 2di2A4 CYS 22 H -0.10 0.14 0.11 -0.55 8.50 8.10 2di2A4 CYS 22 HA 0.00 -0.05 0.31 -0.75 4.58 4.09 2di2A4 CYS 22 HB2 -0.06 -0.18 -0.22 -0.04 2.97 2.46 2di2A4 CYS 22 HB3 -0.16 0.11 0.20 -0.04 2.97 3.08 2di2A4 ARG 23 H -0.18 0.11 0.18 -0.55 8.46 8.02 2di2A4 ARG 23 HA -0.06 0.19 0.68 -0.75 4.34 4.41 2di2A4 ARG 23 HB2 -0.07 0.07 0.08 -0.04 1.90 1.94 2di2A4 ARG 23 HB3 -0.11 -0.04 0.13 -0.04 1.80 1.74 2di2A4 ARG 23 HG2 -0.06 -0.02 0.15 -0.04 1.67 1.70 2di2A4 ARG 23 HG3 -0.04 0.03 0.13 -0.04 1.67 1.75 2di2A4 ARG 23 HD2 -0.03 -0.02 0.03 -0.04 3.22 3.15 2di2A4 ARG 23 HD3 -0.04 0.02 0.03 -0.04 3.22 3.19 2di2A4 ALA 24 H -0.07 -0.02 -0.54 -0.55 8.40 7.22 2di2A4 ALA 24 HA -0.05 0.25 0.67 -0.75 4.34 4.46 2di2A4 ALA 24 HB3 -0.03 0.02 -0.14 -0.04 1.41 1.22 2di2A4 PRO 25 HA -0.01 0.11 0.42 -0.51 4.44 4.46 2di2A4 PRO 25 HB2 -0.00 0.06 0.16 -0.04 2.28 2.46 2di2A4 PRO 25 HB3 -0.01 -0.00 0.09 -0.04 2.02 2.05 2di2A4 PRO 25 HG2 -0.01 0.06 -0.07 -0.04 2.03 1.97 2di2A4 PRO 25 HG3 -0.01 0.01 0.05 -0.04 2.03 2.04 2di2A4 PRO 25 HD2 -0.02 0.23 0.05 -0.04 3.68 3.90 2di2A4 PRO 25 HD3 -0.02 0.14 0.19 -0.04 3.65 3.92 2di2A4 ARG 26 H -0.01 0.01 -0.97 -0.55 8.46 6.93 2di2A4 ARG 26 HA 0.00 0.19 0.42 -0.75 4.34 4.20 2di2A4 ARG 26 HB2 0.01 -0.06 -0.62 -0.04 1.90 1.19 2di2A4 ARG 26 HB3 0.02 0.07 0.22 -0.04 1.80 2.06 2di2A4 ARG 26 HG2 0.04 -0.03 0.00 -0.04 1.67 1.64 2di2A4 ARG 26 HG3 0.03 0.14 0.13 -0.04 1.67 1.93 2di2A4 ARG 26 HD2 0.06 -0.06 0.01 -0.04 3.22 3.18 2di2A4 ARG 26 HD3 0.02 0.01 -0.07 -0.04 3.22 3.15 2di2A4 ARG 27 H 0.01 0.26 0.19 -0.55 8.46 8.37 2di2A4 ARG 27 HA 0.02 0.09 0.34 -0.75 4.34 4.03 2di2A4 ARG 27 HB2 0.02 -0.07 -0.42 -0.04 1.90 1.39 2di2A4 ARG 27 HB3 0.01 0.21 0.26 -0.04 1.80 2.24 2di2A4 ARG 27 HG2 0.01 -0.02 0.09 -0.04 1.67 1.71 2di2A4 ARG 27 HG3 0.02 -0.02 0.15 -0.04 1.67 1.78 2di2A4 ARG 27 HD2 0.03 0.02 0.03 -0.04 3.22 3.26 2di2A4 ARG 27 HD3 0.02 -0.00 -0.02 -0.04 3.22 3.18 2di2A4 GLN 28 H 0.01 -0.05 -0.47 -0.55 8.47 7.41 2di2A4 GLN 28 HA 0.01 0.10 0.38 -0.75 4.36 4.10 2di2A4 GLN 28 HB2 0.00 0.13 -0.54 -0.04 2.15 1.70 2di2A4 GLN 28 HB3 -0.00 -0.04 0.09 -0.04 2.02 2.02 2di2A4 GLN 28 HG2 0.00 0.34 0.03 -0.04 2.40 2.74 2di2A4 GLN 28 HG3 0.00 -0.05 -0.04 -0.04 2.39 2.26 2di2A4 GLN 28 HE21 -0.00 -0.04 -0.04 -0.04 6.97 6.85 2di2A4 GLN 28 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.63 2di2A4 GLY 29 H 0.02 0.18 -0.20 -0.55 8.43 7.89 2di2A4 GLY 29 HA2 0.01 0.04 0.12 -0.51 4.01 3.67 2di2A4 GLY 29 HA3 0.07 0.02 0.03 -0.51 4.01 3.62