============================================================================= 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 ============================================================================= 2rmgA12 ILE 4 HA 0.00 0.02 0.17 -0.75 4.18 3.61 2rmgA12 ILE 4 HB 0.00 -0.11 0.10 -0.04 1.89 1.84 2rmgA12 ILE 4 HG12 0.00 0.08 0.03 -0.04 1.49 1.56 2rmgA12 ILE 4 HG13 0.00 -0.08 0.07 -0.04 1.21 1.15 2rmgA12 ILE 4 HG23 0.00 0.03 -0.11 -0.04 0.93 0.81 2rmgA12 ILE 4 HD13 0.00 -0.01 0.06 -0.04 0.88 0.88 2rmgA12 VAL 5 H 0.00 0.08 0.09 -0.55 8.24 7.86 2rmgA12 VAL 5 HA 0.00 0.23 0.73 -0.75 4.13 4.33 2rmgA12 VAL 5 HB 0.00 -0.02 0.01 -0.04 2.12 2.07 2rmgA12 VAL 5 HG13 0.00 0.01 0.06 -0.04 0.97 1.00 2rmgA12 VAL 5 HG23 0.00 0.01 -0.05 -0.04 0.95 0.86 2rmgA12 LEU 6 H 0.00 -0.03 -0.06 -0.55 8.37 7.74 2rmgA12 LEU 6 HA 0.00 0.19 0.64 -0.75 4.35 4.42 2rmgA12 LEU 6 HB2 0.00 -0.06 0.16 -0.04 1.64 1.69 2rmgA12 LEU 6 HB3 0.00 0.00 0.05 -0.04 1.64 1.65 2rmgA12 LEU 6 HG 0.00 0.07 0.02 -0.04 1.64 1.69 2rmgA12 LEU 6 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 2rmgA12 LEU 6 HD23 0.00 0.00 -0.01 -0.04 0.89 0.85 2rmgA12 SER 7 H 0.00 -0.05 -0.01 -0.55 8.46 7.85 2rmgA12 SER 7 HA 0.00 0.32 0.91 -0.75 4.49 4.97 2rmgA12 SER 7 HB2 0.00 -0.07 0.09 -0.04 3.95 3.92 2rmgA12 SER 7 HB3 0.00 0.00 0.04 -0.04 3.93 3.93 2rmgA12 LEU 8 H 0.00 -0.00 0.06 -0.55 8.37 7.88 2rmgA12 LEU 8 HA 0.00 0.12 0.25 -0.75 4.35 3.96 2rmgA12 LEU 8 HB2 0.00 -0.01 0.07 -0.04 1.64 1.66 2rmgA12 LEU 8 HB3 0.00 0.31 0.13 -0.04 1.64 2.03 2rmgA12 LEU 8 HG 0.00 -0.09 -0.25 -0.04 1.64 1.27 2rmgA12 LEU 8 HD13 0.00 -0.00 -0.06 -0.04 0.93 0.82 2rmgA12 LEU 8 HD23 0.00 0.07 -0.25 -0.04 0.89 0.67 2rmgA12 ASP 9 H 0.00 0.09 0.11 -0.55 8.40 8.05 2rmgA12 ASP 9 HA 0.00 0.12 0.41 -0.75 4.63 4.41 2rmgA12 ASP 9 HB2 0.00 -0.05 0.19 -0.04 2.71 2.81 2rmgA12 ASP 9 HB3 0.00 0.04 0.09 -0.04 2.70 2.78 2rmgA12 VAL 10 H 0.00 0.12 0.02 -0.55 8.24 7.83 2rmgA12 VAL 10 HA 0.00 0.06 0.40 -0.75 4.13 3.83 2rmgA12 VAL 10 HB 0.00 0.06 0.10 -0.04 2.12 2.24 2rmgA12 VAL 10 HG13 0.00 -0.00 -0.06 -0.04 0.97 0.86 2rmgA12 VAL 10 HG23 0.00 0.01 0.08 -0.04 0.95 1.00 2rmgA12 PRO 11 HA 0.00 0.06 0.48 -0.51 4.44 4.47 2rmgA12 PRO 11 HB2 0.00 -0.03 0.22 -0.04 2.28 2.43 2rmgA12 PRO 11 HB3 0.00 0.05 0.09 -0.04 2.02 2.12 2rmgA12 PRO 11 HG2 0.00 0.08 -0.03 -0.04 2.03 2.04 2rmgA12 PRO 11 HG3 0.00 0.12 0.02 -0.04 2.03 2.13 2rmgA12 PRO 11 HD2 0.00 -0.15 -0.78 -0.04 3.68 2.71 2rmgA12 PRO 11 HD3 0.00 0.11 0.01 -0.04 3.65 3.74 2rmgA12 ILE 12 H 0.00 0.62 -0.60 -0.55 8.25 7.72 2rmgA12 ILE 12 HA 0.00 0.14 0.43 -0.75 4.18 4.00 2rmgA12 ILE 12 HB 0.00 0.16 0.19 -0.04 1.89 2.20 2rmgA12 ILE 12 HG12 0.00 0.05 0.11 -0.04 1.49 1.61 2rmgA12 ILE 12 HG13 0.00 0.08 0.15 -0.04 1.21 1.40 2rmgA12 ILE 12 HG23 0.00 -0.03 -0.10 -0.04 0.93 0.75 2rmgA12 ILE 12 HD13 0.00 -0.03 0.03 -0.04 0.88 0.84 2rmgA12 GLY 13 H 0.00 0.19 -0.21 -0.55 8.43 7.86 2rmgA12 GLY 13 HA2 0.00 0.09 0.46 -0.51 4.01 4.05 2rmgA12 GLY 13 HA3 0.00 0.10 0.29 -0.51 4.01 3.89 2rmgA12 LEU 14 H 0.00 0.23 -0.31 -0.55 8.37 7.75 2rmgA12 LEU 14 HA 0.00 0.04 0.40 -0.75 4.35 4.03 2rmgA12 LEU 14 HB2 0.00 0.18 0.10 -0.04 1.64 1.88 2rmgA12 LEU 14 HB3 0.00 -0.00 0.08 -0.04 1.64 1.68 2rmgA12 LEU 14 HG 0.00 -0.03 0.15 -0.04 1.64 1.71 2rmgA12 LEU 14 HD13 0.00 0.02 0.04 -0.04 0.93 0.95 2rmgA12 LEU 14 HD23 0.00 -0.04 -0.02 -0.04 0.89 0.80 2rmgA12 LEU 15 H 0.00 0.29 -0.36 -0.55 8.37 7.76 2rmgA12 LEU 15 HA 0.00 0.10 0.59 -0.75 4.35 4.28 2rmgA12 LEU 15 HB2 0.00 -0.02 0.06 -0.04 1.64 1.64 2rmgA12 LEU 15 HB3 0.00 0.05 0.07 -0.04 1.64 1.71 2rmgA12 LEU 15 HG 0.00 0.29 0.03 -0.04 1.64 1.92 2rmgA12 LEU 15 HD13 0.00 -0.03 -0.16 -0.04 0.93 0.70 2rmgA12 LEU 15 HD23 0.00 -0.00 0.03 -0.04 0.89 0.88 2rmgA12 GLN 16 H 0.00 0.30 -0.20 -0.55 8.47 8.02 2rmgA12 GLN 16 HA 0.00 0.08 0.42 -0.75 4.36 4.11 2rmgA12 GLN 16 HB2 0.00 0.03 0.25 -0.04 2.15 2.38 2rmgA12 GLN 16 HB3 0.00 -0.05 0.02 -0.04 2.02 1.96 2rmgA12 GLN 16 HG2 0.00 0.19 0.05 -0.04 2.40 2.60 2rmgA12 GLN 16 HG3 0.00 -0.09 -0.11 -0.04 2.39 2.15 2rmgA12 GLN 16 HE21 0.00 -0.01 -0.04 -0.04 6.97 6.88 2rmgA12 GLN 16 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.63 2rmgA12 ILE 17 H 0.00 0.67 -0.15 -0.55 8.25 8.22 2rmgA12 ILE 17 HA 0.00 -0.04 0.48 -0.75 4.18 3.87 2rmgA12 ILE 17 HB 0.00 0.19 0.15 -0.04 1.89 2.19 2rmgA12 ILE 17 HG12 0.00 0.02 0.08 -0.04 1.49 1.55 2rmgA12 ILE 17 HG13 0.00 -0.00 -0.02 -0.04 1.21 1.15 2rmgA12 ILE 17 HG23 0.00 -0.01 -0.07 -0.04 0.93 0.80 2rmgA12 ILE 17 HD13 0.00 -0.02 0.02 -0.04 0.88 0.84 2rmgA12 LEU 18 H 0.00 0.37 -0.29 -0.55 8.37 7.90 2rmgA12 LEU 18 HA 0.00 0.01 0.38 -0.75 4.35 3.99 2rmgA12 LEU 18 HB2 0.00 -0.03 0.14 -0.04 1.64 1.70 2rmgA12 LEU 18 HB3 0.00 0.09 0.16 -0.04 1.64 1.84 2rmgA12 LEU 18 HG 0.00 0.27 -0.13 -0.04 1.64 1.74 2rmgA12 LEU 18 HD13 0.00 -0.03 -0.05 -0.04 0.93 0.81 2rmgA12 LEU 18 HD23 0.00 -0.01 0.07 -0.04 0.89 0.91 2rmgA12 LEU 19 H 0.00 0.27 -0.97 -0.55 8.37 7.12 2rmgA12 LEU 19 HA 0.00 0.12 0.83 -0.75 4.35 4.55 2rmgA12 LEU 19 HB2 0.00 -0.05 0.15 -0.04 1.64 1.70 2rmgA12 LEU 19 HB3 0.00 0.01 -0.07 -0.04 1.64 1.54 2rmgA12 LEU 19 HG 0.00 0.14 0.18 -0.04 1.64 1.92 2rmgA12 LEU 19 HD13 0.00 -0.04 -0.07 -0.04 0.93 0.78 2rmgA12 LEU 19 HD23 0.00 -0.00 -0.07 -0.04 0.89 0.77 2rmgA12 GLU 20 H 0.00 0.26 0.03 -0.55 8.60 8.35 2rmgA12 GLU 20 HA 0.00 0.21 1.00 -0.75 4.29 4.74 2rmgA12 GLU 20 HB2 0.00 -0.04 0.20 -0.04 2.09 2.20 2rmgA12 GLU 20 HB3 0.00 -0.03 0.03 -0.04 1.99 1.95 2rmgA12 GLU 20 HG2 0.00 0.05 -0.08 -0.04 2.34 2.27 2rmgA12 GLU 20 HG3 0.00 -0.03 -0.17 -0.04 2.34 2.10 2rmgA12 GLN 21 H 0.00 0.49 0.33 -0.55 8.47 8.75 2rmgA12 GLN 21 HA 0.00 0.17 0.76 -0.75 4.36 4.54 2rmgA12 GLN 21 HB2 0.00 0.01 0.15 -0.04 2.15 2.28 2rmgA12 GLN 21 HB3 0.00 -0.00 0.12 -0.04 2.02 2.09 2rmgA12 GLN 21 HG2 0.00 -0.00 0.05 -0.04 2.40 2.40 2rmgA12 GLN 21 HG3 0.00 0.05 -0.24 -0.04 2.39 2.16 2rmgA12 GLN 21 HE21 0.00 -0.02 -0.00 -0.04 6.97 6.91 2rmgA12 GLN 21 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 2rmgA12 ALA 22 H 0.00 0.15 -0.30 -0.55 8.40 7.70 2rmgA12 ALA 22 HA 0.00 0.14 0.67 -0.75 4.34 4.39 2rmgA12 ALA 22 HB3 0.00 0.06 0.04 -0.04 1.41 1.46 2rmgA12 ARG 23 H 0.00 0.20 -0.58 -0.55 8.46 7.53 2rmgA12 ARG 23 HA 0.00 0.12 0.35 -0.75 4.34 4.05 2rmgA12 ARG 23 HB2 0.00 0.03 0.11 -0.04 1.90 1.99 2rmgA12 ARG 23 HB3 0.00 0.01 0.01 -0.04 1.80 1.78 2rmgA12 ARG 23 HG2 0.00 -0.01 -0.19 -0.04 1.67 1.43 2rmgA12 ARG 23 HG3 0.00 0.01 0.09 -0.04 1.67 1.73 2rmgA12 ARG 23 HD2 0.00 -0.05 0.04 -0.04 3.22 3.17 2rmgA12 ARG 23 HD3 0.00 -0.12 -0.03 -0.04 3.22 3.03 2rmgA12 ALA 24 H 0.00 0.22 -0.13 -0.55 8.40 7.95 2rmgA12 ALA 24 HA 0.00 0.11 0.46 -0.75 4.34 4.15 2rmgA12 ALA 24 HB3 0.00 0.04 0.06 -0.04 1.41 1.46 2rmgA12 ARG 25 H 0.00 0.00 -0.89 -0.55 8.46 7.02 2rmgA12 ARG 25 HA 0.00 0.16 0.68 -0.75 4.34 4.43 2rmgA12 ARG 25 HB2 0.00 0.14 0.26 -0.04 1.90 2.26 2rmgA12 ARG 25 HB3 0.00 0.02 0.03 -0.04 1.80 1.80 2rmgA12 ARG 25 HG2 0.00 -0.01 0.01 -0.04 1.67 1.62 2rmgA12 ARG 25 HG3 0.00 -0.01 0.06 -0.04 1.67 1.67 2rmgA12 ARG 25 HD2 0.00 0.27 0.08 -0.04 3.22 3.53 2rmgA12 ARG 25 HD3 0.00 -0.04 -0.00 -0.04 3.22 3.14 2rmgA12 ALA 26 H 0.00 1.09 0.17 -0.55 8.40 9.11 2rmgA12 ALA 26 HA 0.00 0.05 0.59 -0.75 4.34 4.23 2rmgA12 ALA 26 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 2rmgA12 ALA 27 H 0.00 0.41 -0.23 -0.55 8.40 8.03 2rmgA12 ALA 27 HA 0.00 0.03 0.44 -0.75 4.34 4.05 2rmgA12 ALA 27 HB3 0.00 0.01 0.09 -0.04 1.41 1.48 2rmgA12 ARG 28 H 0.00 0.26 -0.54 -0.55 8.46 7.63 2rmgA12 ARG 28 HA 0.00 0.12 0.58 -0.75 4.34 4.28 2rmgA12 ARG 28 HB2 0.00 -0.02 0.09 -0.04 1.90 1.92 2rmgA12 ARG 28 HB3 0.00 0.01 0.07 -0.04 1.80 1.83 2rmgA12 ARG 28 HG2 0.00 0.06 0.05 -0.04 1.67 1.74 2rmgA12 ARG 28 HG3 0.00 0.08 0.00 -0.04 1.67 1.71 2rmgA12 ARG 28 HD2 0.00 -0.02 0.11 -0.04 3.22 3.27 2rmgA12 ARG 28 HD3 0.00 -0.06 0.03 -0.04 3.22 3.15 2rmgA12 GLU 29 H 0.00 0.18 -0.51 -0.55 8.60 7.72 2rmgA12 GLU 29 HA 0.00 0.16 0.88 -0.75 4.29 4.57 2rmgA12 GLU 29 HB2 0.00 0.07 0.21 -0.04 2.09 2.33 2rmgA12 GLU 29 HB3 0.00 -0.01 0.01 -0.04 1.99 1.95 2rmgA12 GLU 29 HG2 0.00 0.02 -0.01 -0.04 2.34 2.31 2rmgA12 GLU 29 HG3 0.00 0.06 -0.00 -0.04 2.34 2.36 2rmgA12 GLN 30 H 0.00 1.08 0.22 -0.55 8.47 9.23 2rmgA12 GLN 30 HA 0.00 0.02 0.39 -0.75 4.36 4.01 2rmgA12 GLN 30 HB2 0.00 0.15 0.20 -0.04 2.15 2.45 2rmgA12 GLN 30 HB3 0.00 -0.00 -0.02 -0.04 2.02 1.95 2rmgA12 GLN 30 HG2 0.00 -0.04 0.08 -0.04 2.40 2.40 2rmgA12 GLN 30 HG3 0.00 0.01 -0.01 -0.04 2.39 2.35 2rmgA12 GLN 30 HE21 0.00 0.02 -0.01 -0.04 6.97 6.93 2rmgA12 GLN 30 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 2rmgA12 ALA 31 H 0.00 0.22 -0.47 -0.55 8.40 7.60 2rmgA12 ALA 31 HA 0.00 0.10 0.58 -0.75 4.34 4.27 2rmgA12 ALA 31 HB3 0.00 0.04 0.02 -0.04 1.41 1.43 2rmgA12 THR 32 H 0.00 0.07 -0.40 -0.55 8.28 7.40 2rmgA12 THR 32 HA 0.00 0.06 0.44 -0.75 4.39 4.14 2rmgA12 THR 32 HB 0.00 -0.04 0.33 -0.04 4.32 4.56 2rmgA12 THR 32 HG23 0.00 -0.01 -0.01 -0.04 1.22 1.15 2rmgA12 THR 33 H 0.00 1.12 0.07 -0.55 8.28 8.91 2rmgA12 THR 33 HA 0.00 0.05 0.40 -0.75 4.39 4.08 2rmgA12 THR 33 HB 0.00 -0.01 0.06 -0.04 4.32 4.33 2rmgA12 THR 33 HG23 0.00 0.02 -0.02 -0.04 1.22 1.18 2rmgA12 ASN 34 H 0.00 0.32 -0.40 -0.55 8.53 7.91 2rmgA12 ASN 34 HA 0.00 0.01 0.37 -0.75 4.76 4.39 2rmgA12 ASN 34 HB2 0.00 0.37 0.33 -0.04 2.88 3.54 2rmgA12 ASN 34 HB3 0.00 0.01 0.06 -0.04 2.79 2.81 2rmgA12 ASN 34 HD21 0.00 0.25 0.12 -0.04 7.03 7.35 2rmgA12 ASN 34 HD22 0.00 -0.07 0.03 -0.04 7.74 7.66 2rmgA12 ALA 35 H 0.00 0.65 -0.16 -0.55 8.40 8.35 2rmgA12 ALA 35 HA 0.00 -0.02 0.36 -0.75 4.34 3.93 2rmgA12 ALA 35 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 2rmgA12 ARG 36 H 0.00 0.52 -0.37 -0.55 8.46 8.06 2rmgA12 ARG 36 HA 0.00 0.11 0.09 -0.75 4.34 3.79 2rmgA12 ARG 36 HB2 0.00 0.06 0.24 -0.04 1.90 2.15 2rmgA12 ARG 36 HB3 0.00 -0.08 -0.01 -0.04 1.80 1.66 2rmgA12 ARG 36 HG2 0.00 0.02 0.01 -0.04 1.67 1.66 2rmgA12 ARG 36 HG3 0.00 -0.11 -0.10 -0.04 1.67 1.42 2rmgA12 ARG 36 HD2 0.00 -0.07 0.03 -0.04 3.22 3.13 2rmgA12 ARG 36 HD3 0.00 0.09 0.11 -0.04 3.22 3.37 2rmgA12 ILE 37 H 0.00 0.52 -0.34 -0.55 8.25 7.88 2rmgA12 ILE 37 HA 0.00 -0.01 0.48 -0.75 4.18 3.90 2rmgA12 ILE 37 HB 0.00 0.19 0.20 -0.04 1.89 2.25 2rmgA12 ILE 37 HG12 0.00 -0.08 0.02 -0.04 1.49 1.39 2rmgA12 ILE 37 HG13 0.00 0.37 0.04 -0.04 1.21 1.59 2rmgA12 ILE 37 HG23 0.00 -0.03 -0.06 -0.04 0.93 0.79 2rmgA12 ILE 37 HD13 0.00 -0.04 -0.05 -0.04 0.88 0.75 2rmgA12 LEU 38 H 0.00 0.44 -0.10 -0.55 8.37 8.16 2rmgA12 LEU 38 HA 0.00 0.08 0.67 -0.75 4.35 4.35 2rmgA12 LEU 38 HB2 0.00 -0.06 0.13 -0.04 1.64 1.67 2rmgA12 LEU 38 HB3 0.00 -0.04 0.07 -0.04 1.64 1.63 2rmgA12 LEU 38 HG 0.00 0.29 0.01 -0.04 1.64 1.90 2rmgA12 LEU 38 HD13 0.00 -0.03 -0.08 -0.04 0.93 0.78 2rmgA12 LEU 38 HD23 0.00 0.03 -0.10 -0.04 0.89 0.77 2rmgA12 ALA 39 H 0.00 0.34 -0.42 -0.55 8.40 7.77 2rmgA12 ALA 39 HA 0.00 0.06 0.55 -0.75 4.34 4.20 2rmgA12 ALA 39 HB3 0.00 0.00 0.02 -0.04 1.41 1.40 2rmgA12 ARG 40 H 0.00 0.17 -0.03 -0.55 8.46 8.05 2rmgA12 ARG 40 HA 0.00 -0.01 0.50 -0.75 4.34 4.07 2rmgA12 ARG 40 HB2 0.00 0.18 0.20 -0.04 1.90 2.24 2rmgA12 ARG 40 HB3 0.00 -0.10 0.05 -0.04 1.80 1.71 2rmgA12 ARG 40 HG2 0.00 -0.07 -0.02 -0.04 1.67 1.53 2rmgA12 ARG 40 HG3 0.00 -0.04 0.08 -0.04 1.67 1.67 2rmgA12 ARG 40 HD2 0.00 -0.08 0.01 -0.04 3.22 3.10 2rmgA12 ARG 40 HD3 0.00 0.11 -0.02 -0.04 3.22 3.27 2rmgA12 VAL 41 H 0.00 0.17 -0.39 -0.55 8.24 7.47 2rmgA12 VAL 41 HA 0.00 0.20 0.41 -0.75 4.13 3.99 2rmgA12 VAL 41 HB 0.00 0.03 -0.31 -0.04 2.12 1.80 2rmgA12 VAL 41 HG13 0.00 -0.01 -0.02 -0.04 0.97 0.90 2rmgA12 VAL 41 HG23 0.00 0.00 0.04 -0.04 0.95 0.95