============================================================================= 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 ============================================================================= 1du1A1 THR 1 HA 0.00 0.03 0.18 -0.75 4.39 3.84 1du1A1 THR 1 HB 0.00 -0.07 0.09 -0.04 4.32 4.30 1du1A1 THR 1 HG23 0.00 0.04 0.04 -0.04 1.22 1.26 1du1A1 SER 2 H 0.00 0.14 0.10 -0.55 8.46 8.16 1du1A1 SER 2 HA 0.00 0.13 0.40 -0.75 4.49 4.27 1du1A1 SER 2 HB2 0.00 -0.01 0.08 -0.04 3.95 3.98 1du1A1 SER 2 HB3 0.00 0.07 0.08 -0.04 3.93 4.04 1du1A1 ALA 3 H 0.00 0.09 -0.05 -0.55 8.40 7.89 1du1A1 ALA 3 HA 0.00 0.10 0.38 -0.75 4.34 4.06 1du1A1 ALA 3 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 1du1A1 GLN 4 H 0.00 0.05 -0.38 -0.55 8.47 7.59 1du1A1 GLN 4 HA 0.00 0.02 0.33 -0.75 4.36 3.95 1du1A1 GLN 4 HB2 0.00 0.17 0.07 -0.04 2.15 2.35 1du1A1 GLN 4 HB3 0.00 0.03 -0.04 -0.04 2.02 1.97 1du1A1 GLN 4 HG2 0.00 -0.01 0.04 -0.04 2.40 2.38 1du1A1 GLN 4 HG3 0.00 -0.10 0.01 -0.04 2.39 2.26 1du1A1 GLN 4 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 1du1A1 GLN 4 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.63 1du1A1 LYS 5 H 0.00 0.42 -0.41 -0.55 8.42 7.88 1du1A1 LYS 5 HA 0.00 0.02 0.39 -0.75 4.32 3.97 1du1A1 LYS 5 HB2 0.00 0.07 0.11 -0.04 1.87 2.01 1du1A1 LYS 5 HB3 0.00 0.16 0.11 -0.04 1.79 2.02 1du1A1 LYS 5 HG2 0.00 -0.02 0.04 -0.04 1.46 1.43 1du1A1 LYS 5 HG3 0.00 -0.02 0.00 -0.04 1.46 1.40 1du1A1 LYS 5 HD2 0.00 0.05 -0.14 -0.04 1.69 1.55 1du1A1 LYS 5 HD3 0.00 -0.02 -0.15 -0.04 1.68 1.47 1du1A1 LYS 5 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1du1A1 LYS 5 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1du1A1 ALA 6 H 0.00 0.39 -0.38 -0.55 8.40 7.86 1du1A1 ALA 6 HA 0.00 -0.01 0.34 -0.75 4.34 3.92 1du1A1 ALA 6 HB3 0.00 0.00 0.13 -0.04 1.41 1.50 1du1A1 LYS 7 H 0.00 0.36 -0.33 -0.55 8.42 7.90 1du1A1 LYS 7 HA 0.00 0.06 0.42 -0.75 4.32 4.05 1du1A1 LYS 7 HB2 0.00 0.22 0.13 -0.04 1.87 2.17 1du1A1 LYS 7 HB3 0.00 -0.03 0.03 -0.04 1.79 1.74 1du1A1 LYS 7 HG2 0.00 -0.01 -0.00 -0.04 1.46 1.41 1du1A1 LYS 7 HG3 0.00 0.05 0.04 -0.04 1.46 1.51 1du1A1 LYS 7 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 1du1A1 LYS 7 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 1du1A1 LYS 7 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.90 1du1A1 LYS 7 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.91 1du1A1 ALA 8 H 0.00 0.30 -0.35 -0.55 8.40 7.81 1du1A1 ALA 8 HA 0.00 0.10 0.62 -0.75 4.34 4.31 1du1A1 ALA 8 HB3 0.00 -0.00 0.14 -0.04 1.41 1.51 1du1A1 GLU 9 H 0.00 0.15 -0.92 -0.55 8.60 7.28 1du1A1 GLU 9 HA 0.00 0.05 0.55 -0.75 4.29 4.14 1du1A1 GLU 9 HB2 0.00 0.01 0.06 -0.04 2.09 2.12 1du1A1 GLU 9 HB3 0.00 0.22 -0.30 -0.04 1.99 1.87 1du1A1 GLU 9 HG2 0.00 0.06 -0.23 -0.04 2.34 2.13 1du1A1 GLU 9 HG3 0.00 -0.09 -0.20 -0.04 2.34 2.01 1du1A1 GLU 10 H 0.00 0.70 0.18 -0.55 8.60 8.94 1du1A1 GLU 10 HA 0.00 0.06 0.46 -0.75 4.29 4.05 1du1A1 GLU 10 HB2 0.00 0.16 0.24 -0.04 2.09 2.44 1du1A1 GLU 10 HB3 0.00 -0.04 0.16 -0.04 1.99 2.07 1du1A1 GLU 10 HG2 0.00 -0.01 0.10 -0.04 2.34 2.40 1du1A1 GLU 10 HG3 0.00 0.01 0.08 -0.04 2.34 2.38 1du1A1 ARG 11 H 0.00 0.36 -0.99 -0.55 8.46 7.28 1du1A1 ARG 11 HA 0.00 0.08 0.44 -0.75 4.34 4.10 1du1A1 ARG 11 HB2 0.00 0.01 -0.03 -0.04 1.90 1.85 1du1A1 ARG 11 HB3 0.00 -0.03 0.03 -0.04 1.80 1.75 1du1A1 ARG 11 HG2 0.00 -0.04 -0.08 -0.04 1.67 1.51 1du1A1 ARG 11 HG3 0.00 0.02 0.03 -0.04 1.67 1.68 1du1A1 ARG 11 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.13 1du1A1 ARG 11 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.13 1du1A1 LYS 12 H 0.00 0.15 -0.03 -0.55 8.42 7.98 1du1A1 LYS 12 HA 0.00 0.08 0.52 -0.75 4.32 4.16 1du1A1 LYS 12 HB2 0.00 -0.06 0.09 -0.04 1.87 1.86 1du1A1 LYS 12 HB3 0.00 0.01 0.08 -0.04 1.79 1.83 1du1A1 LYS 12 HG2 0.00 0.02 -0.15 -0.04 1.46 1.29 1du1A1 LYS 12 HG3 0.00 -0.03 -0.12 -0.04 1.46 1.27 1du1A1 LYS 12 HD2 0.00 0.07 0.14 -0.04 1.69 1.86 1du1A1 LYS 12 HD3 0.00 0.01 0.03 -0.04 1.68 1.68 1du1A1 LYS 12 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1du1A1 LYS 12 HE3 0.00 -0.04 0.02 -0.04 2.99 2.94 1du1A1 ARG 13 H 0.00 0.10 0.09 -0.55 8.46 8.10 1du1A1 ARG 13 HA 0.00 -0.02 0.28 -0.75 4.34 3.85 1du1A1 ARG 13 HB2 0.00 -0.05 0.16 -0.04 1.90 1.97 1du1A1 ARG 13 HB3 0.00 -0.02 0.01 -0.04 1.80 1.75 1du1A1 ARG 13 HG2 0.00 -0.15 -0.85 -0.04 1.67 0.62 1du1A1 ARG 13 HG3 0.00 0.21 -0.01 -0.04 1.67 1.83 1du1A1 ARG 13 HD2 0.00 -0.05 0.01 -0.04 3.22 3.14 1du1A1 ARG 13 HD3 0.00 -0.01 -0.07 -0.04 3.22 3.10 1du1A1 ARG 14 H 0.00 0.03 -0.41 -0.55 8.46 7.53 1du1A1 ARG 14 HA 0.00 0.21 0.29 -0.75 4.34 4.09 1du1A1 ARG 14 HB2 0.00 -0.03 0.04 -0.04 1.90 1.87 1du1A1 ARG 14 HB3 0.00 -0.04 0.16 -0.04 1.80 1.88 1du1A1 ARG 14 HG2 0.00 0.29 0.07 -0.04 1.67 2.00 1du1A1 ARG 14 HG3 0.00 -0.08 0.06 -0.04 1.67 1.60 1du1A1 ARG 14 HD2 0.00 -0.08 0.02 -0.04 3.22 3.12 1du1A1 ARG 14 HD3 0.00 0.00 0.02 -0.04 3.22 3.20 1du1A1 LYS 15 H 0.00 0.98 0.35 -0.55 8.42 9.19 1du1A1 LYS 15 HA 0.00 -0.09 0.39 -0.75 4.32 3.87 1du1A1 LYS 15 HB2 0.00 -0.04 -0.14 -0.04 1.87 1.64 1du1A1 LYS 15 HB3 0.00 0.15 0.15 -0.04 1.79 2.05 1du1A1 LYS 15 HG2 0.00 -0.03 0.00 -0.04 1.46 1.39 1du1A1 LYS 15 HG3 0.00 -0.01 0.01 -0.04 1.46 1.42 1du1A1 LYS 15 HD2 0.00 0.01 0.00 -0.04 1.69 1.66 1du1A1 LYS 15 HD3 0.00 -0.05 -0.00 -0.04 1.68 1.59 1du1A1 LYS 15 HE2 0.00 0.04 0.10 -0.04 2.99 3.09 1du1A1 LYS 15 HE3 0.00 -0.02 0.04 -0.04 2.99 2.97 1du1A1 MET 16 H 0.00 0.02 -0.02 -0.55 8.47 7.93 1du1A1 MET 16 HA 0.00 0.05 0.19 -0.75 4.52 4.01 1du1A1 MET 16 HB2 0.00 -0.00 0.09 -0.04 2.15 2.20 1du1A1 MET 16 HB3 0.00 0.00 -0.05 -0.04 2.03 1.94 1du1A1 MET 16 HG2 0.00 -0.02 -0.00 -0.04 2.63 2.57 1du1A1 MET 16 HG3 0.00 0.02 0.01 -0.04 2.56 2.55 1du1A1 MET 16 HE3 0.00 0.01 -0.04 -0.04 2.10 2.03 1du1A1 SER 17 H 0.00 0.09 0.06 -0.55 8.46 8.07 1du1A1 SER 17 HA 0.00 0.18 0.49 -0.75 4.49 4.41 1du1A1 SER 17 HB2 0.00 0.03 0.13 -0.04 3.95 4.06 1du1A1 SER 17 HB3 0.00 -0.03 0.19 -0.04 3.93 4.05 1du1A1 ARG 18 H 0.00 0.64 -0.63 -0.55 8.46 7.92 1du1A1 ARG 18 HA 0.00 0.16 0.70 -0.75 4.34 4.44 1du1A1 ARG 18 HB2 0.00 -0.04 -0.06 -0.04 1.90 1.76 1du1A1 ARG 18 HB3 0.00 -0.01 0.00 -0.04 1.80 1.75 1du1A1 ARG 18 HG2 0.00 0.12 -0.88 -0.04 1.67 0.86 1du1A1 ARG 18 HG3 0.00 -0.04 -0.17 -0.04 1.67 1.42 1du1A1 ARG 18 HD2 0.00 -0.04 -0.04 -0.04 3.22 3.11 1du1A1 ARG 18 HD3 0.00 -0.00 0.05 -0.04 3.22 3.23 1du1A1 GLY 19 H 0.00 0.19 -0.06 -0.55 8.43 8.02 1du1A1 GLY 19 HA2 0.00 0.10 0.38 -0.51 4.01 3.98 1du1A1 GLY 19 HA3 0.00 0.03 0.37 -0.51 4.01 3.91 1du1A1 LEU 20 H 0.00 1.00 -0.01 -0.55 8.37 8.81 1du1A1 LEU 20 HA 0.00 0.12 0.34 -0.75 4.35 4.06 1du1A1 LEU 20 HB2 0.00 -0.01 0.01 -0.04 1.64 1.60 1du1A1 LEU 20 HB3 0.00 0.01 -0.04 -0.04 1.64 1.57 1du1A1 LEU 20 HG 0.00 -0.01 0.04 -0.04 1.64 1.63 1du1A1 LEU 20 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 1du1A1 LEU 20 HD23 0.00 -0.01 0.09 -0.04 0.89 0.92