============================================================================= 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 ============================================================================= 1s9zA1 SER 2 HA 0.00 0.02 0.22 -0.75 4.49 3.98 1s9zA1 SER 2 HB2 0.00 0.02 -0.02 -0.04 3.95 3.91 1s9zA1 SER 2 HB3 0.00 0.06 0.07 -0.04 3.93 4.01 1s9zA1 ILE 3 H 0.00 0.26 0.13 -0.55 8.25 8.09 1s9zA1 ILE 3 HA 0.00 0.07 0.43 -0.75 4.18 3.93 1s9zA1 ILE 3 HB 0.00 0.03 0.09 -0.04 1.89 1.97 1s9zA1 ILE 3 HG12 0.00 -0.03 0.05 -0.04 1.49 1.47 1s9zA1 ILE 3 HG13 0.00 0.05 0.11 -0.04 1.21 1.32 1s9zA1 ILE 3 HG23 0.00 0.01 0.06 -0.04 0.93 0.95 1s9zA1 ILE 3 HD13 0.00 0.01 0.03 -0.04 0.88 0.88 1s9zA1 ARG 4 H 0.00 0.20 -0.14 -0.55 8.46 7.97 1s9zA1 ARG 4 HA 0.00 0.09 0.49 -0.75 4.34 4.16 1s9zA1 ARG 4 HB2 0.00 0.03 0.08 -0.04 1.90 1.97 1s9zA1 ARG 4 HB3 0.00 0.05 -0.03 -0.04 1.80 1.77 1s9zA1 ARG 4 HG2 0.00 0.02 0.04 -0.04 1.67 1.69 1s9zA1 ARG 4 HG3 0.00 -0.02 0.01 -0.04 1.67 1.61 1s9zA1 ARG 4 HD2 0.00 0.02 0.01 -0.04 3.22 3.20 1s9zA1 ARG 4 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 1s9zA1 GLU 5 H 0.00 0.21 -0.29 -0.55 8.60 7.97 1s9zA1 GLU 5 HA 0.00 0.11 0.56 -0.75 4.29 4.20 1s9zA1 GLU 5 HB2 0.00 -0.01 0.07 -0.04 2.09 2.11 1s9zA1 GLU 5 HB3 0.00 0.09 0.05 -0.04 1.99 2.09 1s9zA1 GLU 5 HG2 0.00 0.02 0.01 -0.04 2.34 2.33 1s9zA1 GLU 5 HG3 0.00 -0.00 -0.05 -0.04 2.34 2.25 1s9zA1 LEU 6 H 0.00 0.43 -0.13 -0.55 8.37 8.13 1s9zA1 LEU 6 HA 0.00 0.04 0.44 -0.75 4.35 4.08 1s9zA1 LEU 6 HB2 0.00 0.09 0.14 -0.04 1.64 1.82 1s9zA1 LEU 6 HB3 0.00 -0.02 0.04 -0.04 1.64 1.62 1s9zA1 LEU 6 HG 0.00 0.42 0.13 -0.04 1.64 2.14 1s9zA1 LEU 6 HD13 0.00 -0.04 -0.08 -0.04 0.93 0.77 1s9zA1 LEU 6 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 1s9zA1 GLU 7 H 0.00 0.58 -0.05 -0.55 8.60 8.59 1s9zA1 GLU 7 HA 0.00 0.00 0.42 -0.75 4.29 3.96 1s9zA1 GLU 7 HB2 0.00 0.17 0.21 -0.04 2.09 2.43 1s9zA1 GLU 7 HB3 0.00 0.07 0.14 -0.04 1.99 2.16 1s9zA1 GLU 7 HG2 0.00 -0.01 -0.02 -0.04 2.34 2.27 1s9zA1 GLU 7 HG3 0.00 -0.02 0.06 -0.04 2.34 2.34 1s9zA1 ALA 8 H 0.00 0.46 -0.24 -0.55 8.40 8.07 1s9zA1 ALA 8 HA 0.00 -0.01 0.37 -0.75 4.34 3.95 1s9zA1 ALA 8 HB3 0.00 0.04 0.11 -0.04 1.41 1.52 1s9zA1 ARG 9 H 0.00 0.43 -0.22 -0.55 8.46 8.12 1s9zA1 ARG 9 HA 0.00 0.01 0.48 -0.75 4.34 4.07 1s9zA1 ARG 9 HB2 0.00 0.08 0.22 -0.04 1.90 2.15 1s9zA1 ARG 9 HB3 0.00 -0.05 0.04 -0.04 1.80 1.75 1s9zA1 ARG 9 HG2 0.00 -0.04 0.03 -0.04 1.67 1.62 1s9zA1 ARG 9 HG3 0.00 0.09 0.06 -0.04 1.67 1.77 1s9zA1 ARG 9 HD2 0.00 -0.03 -0.04 -0.04 3.22 3.10 1s9zA1 ARG 9 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.15 1s9zA1 ILE 10 H 0.00 0.62 -0.01 -0.55 8.25 8.31 1s9zA1 ILE 10 HA 0.00 0.01 0.47 -0.75 4.18 3.91 1s9zA1 ILE 10 HB 0.00 0.11 0.19 -0.04 1.89 2.15 1s9zA1 ILE 10 HG12 0.00 -0.03 0.03 -0.04 1.49 1.45 1s9zA1 ILE 10 HG13 0.00 0.09 0.06 -0.04 1.21 1.32 1s9zA1 ILE 10 HG23 0.00 -0.02 -0.08 -0.04 0.93 0.80 1s9zA1 ILE 10 HD13 0.00 -0.02 -0.04 -0.04 0.88 0.78 1s9zA1 ARG 11 H 0.00 0.70 -0.03 -0.55 8.46 8.58 1s9zA1 ARG 11 HA 0.00 -0.03 0.42 -0.75 4.34 3.98 1s9zA1 ARG 11 HB2 0.00 0.03 0.13 -0.04 1.90 2.01 1s9zA1 ARG 11 HB3 0.00 0.13 0.17 -0.04 1.80 2.06 1s9zA1 ARG 11 HG2 0.00 -0.00 -0.15 -0.04 1.67 1.47 1s9zA1 ARG 11 HG3 0.00 -0.04 0.05 -0.04 1.67 1.64 1s9zA1 ARG 11 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 1s9zA1 ARG 11 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 1s9zA1 GLU 12 H 0.00 0.49 -0.23 -0.55 8.60 8.32 1s9zA1 GLU 12 HA 0.00 0.01 0.45 -0.75 4.29 4.00 1s9zA1 GLU 12 HB2 0.00 0.08 0.06 -0.04 2.09 2.19 1s9zA1 GLU 12 HB3 0.00 -0.06 0.07 -0.04 1.99 1.96 1s9zA1 GLU 12 HG2 0.00 -0.11 0.07 -0.04 2.34 2.26 1s9zA1 GLU 12 HG3 0.00 0.64 0.30 -0.04 2.34 3.24 1s9zA1 LEU 13 H 0.00 0.47 -0.13 -0.55 8.37 8.16 1s9zA1 LEU 13 HA 0.00 0.00 0.46 -0.75 4.35 4.06 1s9zA1 LEU 13 HB2 0.00 0.13 0.26 -0.04 1.64 1.99 1s9zA1 LEU 13 HB3 0.00 -0.05 -0.02 -0.04 1.64 1.54 1s9zA1 LEU 13 HG 0.00 0.06 0.06 -0.04 1.64 1.72 1s9zA1 LEU 13 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.83 1s9zA1 LEU 13 HD23 0.00 -0.02 0.03 -0.04 0.89 0.86 1s9zA1 GLU 14 H 0.00 0.60 -0.11 -0.55 8.60 8.54 1s9zA1 GLU 14 HA 0.00 -0.03 0.34 -0.75 4.29 3.84 1s9zA1 GLU 14 HB2 0.00 0.16 0.19 -0.04 2.09 2.40 1s9zA1 GLU 14 HB3 0.00 -0.01 -0.06 -0.04 1.99 1.88 1s9zA1 GLU 14 HG2 0.00 -0.03 0.01 -0.04 2.34 2.28 1s9zA1 GLU 14 HG3 0.00 -0.04 0.02 -0.04 2.34 2.28 1s9zA1 LEU 15 H 0.00 0.61 -0.08 -0.55 8.37 8.36 1s9zA1 LEU 15 HA 0.00 -0.02 0.37 -0.75 4.35 3.95 1s9zA1 LEU 15 HB2 0.00 0.04 0.23 -0.04 1.64 1.87 1s9zA1 LEU 15 HB3 0.00 -0.04 0.02 -0.04 1.64 1.58 1s9zA1 LEU 15 HG 0.00 0.01 0.06 -0.04 1.64 1.67 1s9zA1 LEU 15 HD13 0.00 -0.03 -0.08 -0.04 0.93 0.78 1s9zA1 LEU 15 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 1s9zA1 ARG 16 H 0.00 0.62 -0.10 -0.55 8.46 8.43 1s9zA1 ARG 16 HA 0.00 -0.05 0.37 -0.75 4.34 3.91 1s9zA1 ARG 16 HB2 0.00 0.08 0.23 -0.04 1.90 2.17 1s9zA1 ARG 16 HB3 0.00 -0.06 -0.01 -0.04 1.80 1.68 1s9zA1 ARG 16 HG2 0.00 -0.06 0.05 -0.04 1.67 1.62 1s9zA1 ARG 16 HG3 0.00 0.10 0.09 -0.04 1.67 1.82 1s9zA1 ARG 16 HD2 0.00 -0.01 0.01 -0.04 3.22 3.17 1s9zA1 ARG 16 HD3 0.00 -0.05 -0.00 -0.04 3.22 3.13 1s9zA1 ILE 17 H 0.00 0.76 -0.04 -0.55 8.25 8.41 1s9zA1 ILE 17 HA 0.00 -0.03 0.23 -0.75 4.18 3.62 1s9zA1 ILE 17 HB 0.00 0.21 0.13 -0.04 1.89 2.19 1s9zA1 ILE 17 HG12 0.00 -0.06 0.02 -0.04 1.49 1.42 1s9zA1 ILE 17 HG13 0.00 0.03 0.05 -0.04 1.21 1.25 1s9zA1 ILE 17 HG23 0.00 -0.03 0.04 -0.04 0.93 0.90 1s9zA1 ILE 17 HD13 0.00 -0.04 -0.03 -0.04 0.88 0.78