============================================================================= 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 ============================================================================= 1n1lC1 LYS 20 HA 0.00 -0.10 0.21 -0.75 4.32 3.67 1n1lC1 LYS 20 HB2 0.00 -0.03 0.04 -0.04 1.87 1.83 1n1lC1 LYS 20 HB3 0.00 0.01 -0.06 -0.04 1.79 1.69 1n1lC1 LYS 20 HG2 0.00 0.10 -0.07 -0.04 1.46 1.45 1n1lC1 LYS 20 HG3 0.00 -0.06 0.05 -0.04 1.46 1.41 1n1lC1 LYS 20 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 1n1lC1 LYS 20 HD3 0.00 0.00 -0.01 -0.04 1.68 1.63 1n1lC1 LYS 20 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1n1lC1 LYS 20 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1n1lC1 GLY 21 H 0.00 0.04 0.06 -0.55 8.43 7.99 1n1lC1 GLY 21 HA2 0.00 0.04 0.37 -0.51 4.01 3.91 1n1lC1 GLY 21 HA3 0.00 0.01 0.29 -0.51 4.01 3.80 1n1lC1 SER 22 H 0.00 0.07 0.15 -0.55 8.46 8.14 1n1lC1 SER 22 HA 0.00 0.04 0.67 -0.75 4.49 4.44 1n1lC1 SER 22 HB2 0.00 -0.06 0.15 -0.04 3.95 3.99 1n1lC1 SER 22 HB3 0.00 0.21 -0.02 -0.04 3.93 4.07 1n1lC1 VAL 23 H 0.00 0.09 0.15 -0.55 8.24 7.93 1n1lC1 VAL 23 HA 0.00 0.06 0.58 -0.75 4.13 4.01 1n1lC1 VAL 23 HB 0.00 -0.03 0.09 -0.04 2.12 2.14 1n1lC1 VAL 23 HG13 0.00 -0.01 -0.18 -0.04 0.97 0.74 1n1lC1 VAL 23 HG23 0.00 0.01 0.06 -0.04 0.95 0.99 1n1lC1 VAL 24 H 0.00 0.19 0.12 -0.55 8.24 7.99 1n1lC1 VAL 24 HA 0.00 0.16 0.88 -0.75 4.13 4.41 1n1lC1 VAL 24 HB 0.00 -0.04 -0.00 -0.04 2.12 2.04 1n1lC1 VAL 24 HG13 0.00 0.02 -0.24 -0.04 0.97 0.71 1n1lC1 VAL 24 HG23 0.00 0.05 -0.20 -0.04 0.95 0.75 1n1lC1 ILE 25 H 0.00 0.16 0.10 -0.55 8.25 7.96 1n1lC1 ILE 25 HA 0.00 0.05 0.77 -0.75 4.18 4.25 1n1lC1 ILE 25 HB 0.00 0.01 0.17 -0.04 1.89 2.03 1n1lC1 ILE 25 HG12 0.00 0.03 0.04 -0.04 1.49 1.51 1n1lC1 ILE 25 HG13 0.00 -0.04 0.00 -0.04 1.21 1.13 1n1lC1 ILE 25 HG23 0.00 -0.01 0.02 -0.04 0.93 0.90 1n1lC1 ILE 25 HD13 0.00 0.01 0.02 -0.04 0.88 0.87 1n1lC1 VAL 26 H 0.00 0.15 0.22 -0.55 8.24 8.07 1n1lC1 VAL 26 HA 0.00 0.28 1.03 -0.75 4.13 4.69 1n1lC1 VAL 26 HB 0.00 -0.01 0.16 -0.04 2.12 2.23 1n1lC1 VAL 26 HG13 0.00 0.03 -0.13 -0.04 0.97 0.84 1n1lC1 VAL 26 HG23 0.00 -0.00 -0.04 -0.04 0.95 0.87 1n1lC1 GLY 27 H 0.00 0.21 0.12 -0.55 8.43 8.22 1n1lC1 GLY 27 HA2 0.00 0.11 0.50 -0.51 4.01 4.12 1n1lC1 GLY 27 HA3 0.00 0.06 0.22 -0.51 4.01 3.79 1n1lC1 ARG 28 H 0.00 0.32 0.19 -0.55 8.46 8.41 1n1lC1 ARG 28 HA 0.00 0.11 0.62 -0.75 4.34 4.31 1n1lC1 ARG 28 HB2 0.00 0.04 -0.01 -0.04 1.90 1.88 1n1lC1 ARG 28 HB3 0.00 0.09 -0.07 -0.04 1.80 1.78 1n1lC1 ARG 28 HG2 0.00 -0.06 -0.17 -0.04 1.67 1.40 1n1lC1 ARG 28 HG3 0.00 -0.00 -0.08 -0.04 1.67 1.55 1n1lC1 ARG 28 HD2 0.00 -0.01 -0.14 -0.04 3.22 3.03 1n1lC1 ARG 28 HD3 0.00 0.02 -0.10 -0.04 3.22 3.10 1n1lC1 ILE 29 H 0.00 0.21 0.15 -0.55 8.25 8.06 1n1lC1 ILE 29 HA 0.00 0.16 0.84 -0.75 4.18 4.43 1n1lC1 ILE 29 HB 0.00 -0.01 0.11 -0.04 1.89 1.95 1n1lC1 ILE 29 HG12 0.00 0.06 0.01 -0.04 1.49 1.52 1n1lC1 ILE 29 HG13 0.00 -0.06 -0.50 -0.04 1.21 0.61 1n1lC1 ILE 29 HG23 0.00 0.00 -0.14 -0.04 0.93 0.75 1n1lC1 ILE 29 HD13 0.00 0.01 -0.06 -0.04 0.88 0.79 1n1lC1 VAL 30 H 0.00 0.25 0.09 -0.55 8.24 8.03 1n1lC1 VAL 30 HA 0.00 0.16 1.03 -0.75 4.13 4.57 1n1lC1 VAL 30 HB 0.00 0.05 0.12 -0.04 2.12 2.25 1n1lC1 VAL 30 HG13 0.00 -0.03 -0.12 -0.04 0.97 0.78 1n1lC1 VAL 30 HG23 0.00 0.02 -0.16 -0.04 0.95 0.77 1n1lC1 LEU 31 H 0.00 0.16 0.19 -0.55 8.37 8.17 1n1lC1 LEU 31 HA 0.00 0.20 0.60 -0.75 4.35 4.39 1n1lC1 LEU 31 HB2 0.00 -0.01 0.10 -0.04 1.64 1.68 1n1lC1 LEU 31 HB3 0.00 0.05 0.06 -0.04 1.64 1.70 1n1lC1 LEU 31 HG 0.00 -0.06 -0.21 -0.04 1.64 1.33 1n1lC1 LEU 31 HD13 0.00 0.01 -0.01 -0.04 0.93 0.88 1n1lC1 LEU 31 HD23 0.00 0.02 -0.02 -0.04 0.89 0.86 1n1lC1 SER 32 H 0.00 -0.05 0.00 -0.55 8.46 7.86 1n1lC1 SER 32 HA 0.00 0.21 0.36 -0.75 4.49 4.31 1n1lC1 SER 32 HB2 0.00 0.04 0.10 -0.04 3.95 4.05 1n1lC1 SER 32 HB3 0.00 -0.03 0.05 -0.04 3.93 3.90 1n1lC1 GLY 33 H 0.00 -0.00 -0.35 -0.55 8.43 7.53 1n1lC1 GLY 33 HA2 0.00 0.06 0.56 -0.51 4.01 4.12 1n1lC1 GLY 33 HA3 0.00 0.01 0.22 -0.51 4.01 3.72 1n1lC1 LYS 34 H 0.00 0.16 0.16 -0.55 8.42 8.19 1n1lC1 LYS 34 HA 0.00 0.19 0.79 -0.75 4.32 4.54 1n1lC1 LYS 34 HB2 0.00 0.01 0.10 -0.04 1.87 1.94 1n1lC1 LYS 34 HB3 0.00 0.04 -0.11 -0.04 1.79 1.68 1n1lC1 LYS 34 HG2 0.00 -0.09 0.06 -0.04 1.46 1.40 1n1lC1 LYS 34 HG3 0.00 0.11 -0.09 -0.04 1.46 1.44 1n1lC1 LYS 34 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.63 1n1lC1 LYS 34 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 1n1lC1 LYS 34 HE2 0.00 -0.03 0.00 -0.04 2.99 2.92 1n1lC1 LYS 34 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1n1lC1 PRO 35 HA 0.00 -0.00 0.34 -0.51 4.44 4.27 1n1lC1 PRO 35 HB2 0.00 -0.00 0.06 -0.04 2.28 2.29 1n1lC1 PRO 35 HB3 0.00 0.03 0.06 -0.04 2.02 2.07 1n1lC1 PRO 35 HG2 0.00 0.03 0.08 -0.04 2.03 2.09 1n1lC1 PRO 35 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 1n1lC1 PRO 35 HD2 0.00 0.09 0.17 -0.04 3.68 3.90 1n1lC1 PRO 35 HD3 0.00 0.16 0.20 -0.04 3.65 3.97 1n1lC1 ALA 36 H 0.00 0.21 0.20 -0.55 8.40 8.26 1n1lC1 ALA 36 HA 0.00 0.11 0.69 -0.75 4.34 4.38 1n1lC1 ALA 36 HB3 0.00 0.04 -0.02 -0.04 1.41 1.40 1n1lC1 ILE 37 H 0.00 0.15 0.11 -0.55 8.25 7.96 1n1lC1 ILE 37 HA 0.00 0.07 0.72 -0.75 4.18 4.22 1n1lC1 ILE 37 HB 0.00 -0.02 0.12 -0.04 1.89 1.95 1n1lC1 ILE 37 HG12 0.00 0.03 0.01 -0.04 1.49 1.49 1n1lC1 ILE 37 HG13 0.00 -0.04 -0.02 -0.04 1.21 1.11 1n1lC1 ILE 37 HG23 0.00 0.02 -0.16 -0.04 0.93 0.75 1n1lC1 ILE 37 HD13 0.00 0.00 -0.00 -0.04 0.88 0.84 1n1lC1 ILE 38 H 0.00 0.10 0.11 -0.55 8.25 7.91 1n1lC1 ILE 38 HA 0.00 0.10 0.44 -0.75 4.18 3.97 1n1lC1 ILE 38 HB 0.00 -0.05 0.13 -0.04 1.89 1.93 1n1lC1 ILE 38 HG12 0.00 0.02 0.01 -0.04 1.49 1.47 1n1lC1 ILE 38 HG13 0.00 0.01 0.06 -0.04 1.21 1.23 1n1lC1 ILE 38 HG23 0.00 0.06 -0.05 -0.04 0.93 0.90 1n1lC1 ILE 38 HD13 0.00 -0.01 0.03 -0.04 0.88 0.86 1n1lC1 PRO 39 HA 0.00 -0.01 0.48 -0.51 4.44 4.39 1n1lC1 PRO 39 HB2 0.00 0.05 -0.04 -0.04 2.28 2.26 1n1lC1 PRO 39 HB3 0.00 -0.03 0.08 -0.04 2.02 2.03 1n1lC1 PRO 39 HG2 0.00 0.01 0.08 -0.04 2.03 2.08 1n1lC1 PRO 39 HG3 0.00 0.05 0.10 -0.04 2.03 2.13 1n1lC1 PRO 39 HD2 0.00 0.05 0.21 -0.04 3.68 3.90 1n1lC1 PRO 39 HD3 0.00 0.29 0.30 -0.04 3.65 4.20 1n1lC1 LYS 40 H 0.00 0.05 0.07 -0.55 8.42 7.98 1n1lC1 LYS 40 HA 0.00 0.22 0.55 -0.75 4.32 4.34 1n1lC1 LYS 40 HB2 0.00 -0.01 0.09 -0.04 1.87 1.91 1n1lC1 LYS 40 HB3 0.00 0.01 0.06 -0.04 1.79 1.82 1n1lC1 LYS 40 HG2 0.00 0.11 -0.16 -0.04 1.46 1.36 1n1lC1 LYS 40 HG3 0.00 -0.01 -0.00 -0.04 1.46 1.41 1n1lC1 LYS 40 HD2 0.00 0.02 -0.02 -0.04 1.69 1.64 1n1lC1 LYS 40 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 1n1lC1 LYS 40 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1n1lC1 LYS 40 HE3 0.00 0.00 0.03 -0.04 2.99 2.98