============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a1rD1 LYS 20 HA 0.00 -0.10 0.19 -0.75 4.32 3.66 1a1rD1 LYS 20 HB2 0.00 -0.04 0.05 -0.04 1.87 1.84 1a1rD1 LYS 20 HB3 0.00 0.11 -0.07 -0.04 1.79 1.79 1a1rD1 LYS 20 HG2 0.00 -0.03 0.05 -0.04 1.46 1.43 1a1rD1 LYS 20 HG3 0.00 -0.02 0.06 -0.04 1.46 1.45 1a1rD1 LYS 20 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1a1rD1 LYS 20 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 1a1rD1 LYS 20 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1a1rD1 LYS 20 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1a1rD1 GLY 21 H 0.00 0.02 0.07 -0.55 8.43 7.97 1a1rD1 GLY 21 HA2 0.00 0.06 0.42 -0.51 4.01 3.97 1a1rD1 GLY 21 HA3 0.00 0.00 0.34 -0.51 4.01 3.84 1a1rD1 SER 22 H 0.00 0.06 0.14 -0.55 8.46 8.11 1a1rD1 SER 22 HA 0.00 0.17 0.73 -0.75 4.49 4.63 1a1rD1 SER 22 HB2 0.00 -0.05 0.05 -0.04 3.95 3.91 1a1rD1 SER 22 HB3 0.00 0.11 0.07 -0.04 3.93 4.06 1a1rD1 VAL 23 H 0.00 0.12 0.14 -0.55 8.24 7.96 1a1rD1 VAL 23 HA 0.00 0.08 0.59 -0.75 4.13 4.05 1a1rD1 VAL 23 HB 0.00 -0.02 0.14 -0.04 2.12 2.20 1a1rD1 VAL 23 HG13 0.00 -0.00 -0.10 -0.04 0.97 0.83 1a1rD1 VAL 23 HG23 0.00 0.01 0.02 -0.04 0.95 0.94 1a1rD1 VAL 24 H 0.00 0.18 0.14 -0.55 8.24 8.02 1a1rD1 VAL 24 HA 0.00 0.18 0.94 -0.75 4.13 4.50 1a1rD1 VAL 24 HB 0.00 -0.02 -0.03 -0.04 2.12 2.03 1a1rD1 VAL 24 HG13 0.00 0.04 -0.12 -0.04 0.97 0.85 1a1rD1 VAL 24 HG23 0.00 0.05 -0.18 -0.04 0.95 0.78 1a1rD1 ILE 25 H 0.00 0.17 0.11 -0.55 8.25 7.98 1a1rD1 ILE 25 HA 0.00 0.06 0.59 -0.75 4.18 4.08 1a1rD1 ILE 25 HB 0.00 0.01 0.19 -0.04 1.89 2.04 1a1rD1 ILE 25 HG12 0.00 0.02 0.01 -0.04 1.49 1.49 1a1rD1 ILE 25 HG13 0.00 -0.02 0.02 -0.04 1.21 1.17 1a1rD1 ILE 25 HG23 0.00 0.01 -0.01 -0.04 0.93 0.88 1a1rD1 ILE 25 HD13 0.00 0.01 0.03 -0.04 0.88 0.87 1a1rD1 VAL 26 H 0.00 0.18 0.23 -0.55 8.24 8.10 1a1rD1 VAL 26 HA 0.00 0.24 0.95 -0.75 4.13 4.56 1a1rD1 VAL 26 HB 0.00 -0.00 0.17 -0.04 2.12 2.24 1a1rD1 VAL 26 HG13 0.00 0.04 -0.12 -0.04 0.97 0.84 1a1rD1 VAL 26 HG23 0.00 0.00 -0.03 -0.04 0.95 0.89 1a1rD1 GLY 27 H 0.00 0.18 0.04 -0.55 8.43 8.11 1a1rD1 GLY 27 HA2 0.00 0.08 0.32 -0.51 4.01 3.91 1a1rD1 GLY 27 HA3 0.00 0.10 0.41 -0.51 4.01 4.01 1a1rD1 ARG 28 H 0.00 0.30 0.19 -0.55 8.46 8.39 1a1rD1 ARG 28 HA 0.00 0.13 0.67 -0.75 4.34 4.38 1a1rD1 ARG 28 HB2 0.00 0.00 -0.02 -0.04 1.90 1.84 1a1rD1 ARG 28 HB3 0.00 0.09 -0.19 -0.04 1.80 1.66 1a1rD1 ARG 28 HG2 0.00 -0.04 -0.11 -0.04 1.67 1.48 1a1rD1 ARG 28 HG3 0.00 -0.00 -0.27 -0.04 1.67 1.36 1a1rD1 ARG 28 HD2 0.00 -0.02 -0.15 -0.04 3.22 3.00 1a1rD1 ARG 28 HD3 0.00 0.03 -0.11 -0.04 3.22 3.10 1a1rD1 ILE 29 H 0.00 0.24 0.11 -0.55 8.25 8.05 1a1rD1 ILE 29 HA 0.00 0.16 0.86 -0.75 4.18 4.44 1a1rD1 ILE 29 HB 0.00 -0.02 0.10 -0.04 1.89 1.93 1a1rD1 ILE 29 HG12 0.00 0.07 -0.02 -0.04 1.49 1.50 1a1rD1 ILE 29 HG13 0.00 -0.07 -0.44 -0.04 1.21 0.65 1a1rD1 ILE 29 HG23 0.00 0.00 -0.15 -0.04 0.93 0.74 1a1rD1 ILE 29 HD13 0.00 0.01 -0.05 -0.04 0.88 0.79 1a1rD1 VAL 30 H 0.00 0.23 0.09 -0.55 8.24 8.01 1a1rD1 VAL 30 HA 0.00 0.14 1.07 -0.75 4.13 4.59 1a1rD1 VAL 30 HB 0.00 0.05 0.13 -0.04 2.12 2.26 1a1rD1 VAL 30 HG13 0.00 -0.03 -0.09 -0.04 0.97 0.81 1a1rD1 VAL 30 HG23 0.00 0.02 -0.12 -0.04 0.95 0.81 1a1rD1 LEU 31 H 0.00 0.19 0.17 -0.55 8.37 8.18 1a1rD1 LEU 31 HA 0.00 0.20 0.71 -0.75 4.35 4.50 1a1rD1 LEU 31 HB2 0.00 -0.02 0.12 -0.04 1.64 1.69 1a1rD1 LEU 31 HB3 0.00 0.06 0.04 -0.04 1.64 1.70 1a1rD1 LEU 31 HG 0.00 -0.04 -0.17 -0.04 1.64 1.38 1a1rD1 LEU 31 HD13 0.00 0.01 0.00 -0.04 0.93 0.90 1a1rD1 LEU 31 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86 1a1rD1 SER 32 H 0.00 -0.03 0.06 -0.55 8.46 7.94 1a1rD1 SER 32 HA 0.00 0.15 0.38 -0.75 4.49 4.26 1a1rD1 SER 32 HB2 0.00 0.04 0.06 -0.04 3.95 4.01 1a1rD1 SER 32 HB3 0.00 -0.01 0.09 -0.04 3.93 3.97 1a1rD1 GLY 33 H 0.00 -0.02 -0.53 -0.55 8.43 7.33 1a1rD1 GLY 33 HA2 0.00 0.02 0.38 -0.51 4.01 3.90 1a1rD1 GLY 33 HA3 0.00 0.01 0.19 -0.51 4.01 3.70 1a1rD1 LYS 34 H 0.00 0.16 0.16 -0.55 8.42 8.19 1a1rD1 LYS 34 HA 0.00 0.19 0.78 -0.75 4.32 4.53 1a1rD1 LYS 34 HB2 0.00 -0.04 0.03 -0.04 1.87 1.81 1a1rD1 LYS 34 HB3 0.00 0.03 0.07 -0.04 1.79 1.84 1a1rD1 LYS 34 HG2 0.00 0.02 -0.04 -0.04 1.46 1.40 1a1rD1 LYS 34 HG3 0.00 0.13 -0.36 -0.04 1.46 1.19 1a1rD1 LYS 34 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.59 1a1rD1 LYS 34 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.61 1a1rD1 LYS 34 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 1a1rD1 LYS 34 HE3 0.00 0.08 -0.01 -0.04 2.99 3.02 1a1rD1 PRO 35 HA 0.00 -0.01 0.38 -0.51 4.44 4.30 1a1rD1 PRO 35 HB2 0.00 -0.00 0.07 -0.04 2.28 2.31 1a1rD1 PRO 35 HB3 0.00 0.02 0.05 -0.04 2.02 2.06 1a1rD1 PRO 35 HG2 0.00 0.03 0.08 -0.04 2.03 2.10 1a1rD1 PRO 35 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 1a1rD1 PRO 35 HD2 0.00 0.09 0.18 -0.04 3.68 3.91 1a1rD1 PRO 35 HD3 0.00 0.17 0.19 -0.04 3.65 3.97 1a1rD1 ALA 36 H 0.00 0.19 0.22 -0.55 8.40 8.27 1a1rD1 ALA 36 HA 0.00 0.12 0.76 -0.75 4.34 4.47 1a1rD1 ALA 36 HB3 0.00 0.03 -0.01 -0.04 1.41 1.39 1a1rD1 ILE 37 H 0.00 0.15 0.09 -0.55 8.25 7.94 1a1rD1 ILE 37 HA 0.00 0.06 0.63 -0.75 4.18 4.12 1a1rD1 ILE 37 HB 0.00 -0.02 0.11 -0.04 1.89 1.94 1a1rD1 ILE 37 HG12 0.00 0.03 -0.02 -0.04 1.49 1.46 1a1rD1 ILE 37 HG13 0.00 -0.04 -0.02 -0.04 1.21 1.11 1a1rD1 ILE 37 HG23 0.00 0.03 -0.11 -0.04 0.93 0.81 1a1rD1 ILE 37 HD13 0.00 0.00 -0.01 -0.04 0.88 0.84 1a1rD1 ILE 38 H 0.00 0.10 0.14 -0.55 8.25 7.94 1a1rD1 ILE 38 HA 0.00 0.08 0.40 -0.75 4.18 3.91 1a1rD1 ILE 38 HB 0.00 -0.05 0.12 -0.04 1.89 1.92 1a1rD1 ILE 38 HG12 0.00 0.02 0.04 -0.04 1.49 1.51 1a1rD1 ILE 38 HG13 0.00 -0.02 0.14 -0.04 1.21 1.29 1a1rD1 ILE 38 HG23 0.00 0.05 -0.03 -0.04 0.93 0.91 1a1rD1 ILE 38 HD13 0.00 -0.01 0.04 -0.04 0.88 0.87 1a1rD1 PRO 39 HA 0.00 -0.03 0.43 -0.51 4.44 4.32 1a1rD1 PRO 39 HB2 0.00 0.03 0.04 -0.04 2.28 2.32 1a1rD1 PRO 39 HB3 0.00 -0.02 0.09 -0.04 2.02 2.05 1a1rD1 PRO 39 HG2 0.00 0.00 0.09 -0.04 2.03 2.08 1a1rD1 PRO 39 HG3 0.00 0.07 0.12 -0.04 2.03 2.17 1a1rD1 PRO 39 HD2 0.00 0.06 0.20 -0.04 3.68 3.90 1a1rD1 PRO 39 HD3 0.00 0.20 0.26 -0.04 3.65 4.07 1a1rD1 LYS 40 H 0.00 0.08 0.09 -0.55 8.42 8.03 1a1rD1 LYS 40 HA 0.00 0.21 0.51 -0.75 4.32 4.28 1a1rD1 LYS 40 HB2 0.00 -0.02 0.10 -0.04 1.87 1.91 1a1rD1 LYS 40 HB3 0.00 0.01 0.07 -0.04 1.79 1.83 1a1rD1 LYS 40 HG2 0.00 0.12 -0.07 -0.04 1.46 1.47 1a1rD1 LYS 40 HG3 0.00 -0.02 0.03 -0.04 1.46 1.43 1a1rD1 LYS 40 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 1a1rD1 LYS 40 HD3 0.00 0.02 -0.00 -0.04 1.68 1.65 1a1rD1 LYS 40 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.93 1a1rD1 LYS 40 HE3 0.00 0.04 -0.02 -0.04 2.99 2.97