============================================================================= 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 ============================================================================= 2rmgA16 ILE 4 HA 0.00 0.01 0.15 -0.75 4.18 3.58 2rmgA16 ILE 4 HB 0.00 -0.27 0.07 -0.04 1.89 1.65 2rmgA16 ILE 4 HG12 0.00 -0.01 0.01 -0.04 1.49 1.46 2rmgA16 ILE 4 HG13 0.00 0.07 0.04 -0.04 1.21 1.27 2rmgA16 ILE 4 HG23 0.00 0.01 -0.09 -0.04 0.93 0.81 2rmgA16 ILE 4 HD13 0.00 0.01 0.04 -0.04 0.88 0.88 2rmgA16 VAL 5 H 0.00 -0.04 -0.01 -0.55 8.24 7.64 2rmgA16 VAL 5 HA 0.00 0.20 0.64 -0.75 4.13 4.21 2rmgA16 VAL 5 HB 0.00 -0.21 0.17 -0.04 2.12 2.04 2rmgA16 VAL 5 HG13 0.00 0.02 -0.06 -0.04 0.97 0.89 2rmgA16 VAL 5 HG23 0.00 0.01 -0.01 -0.04 0.95 0.91 2rmgA16 LEU 6 H 0.00 -0.10 0.06 -0.55 8.37 7.79 2rmgA16 LEU 6 HA 0.00 0.25 0.74 -0.75 4.35 4.58 2rmgA16 LEU 6 HB2 0.00 -0.14 0.17 -0.04 1.64 1.63 2rmgA16 LEU 6 HB3 0.00 0.02 0.01 -0.04 1.64 1.62 2rmgA16 LEU 6 HG 0.00 0.10 0.02 -0.04 1.64 1.72 2rmgA16 LEU 6 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.85 2rmgA16 LEU 6 HD23 0.00 0.00 0.00 -0.04 0.89 0.86 2rmgA16 SER 7 H 0.00 -0.16 -0.02 -0.55 8.46 7.74 2rmgA16 SER 7 HA 0.00 0.30 0.60 -0.75 4.49 4.63 2rmgA16 SER 7 HB2 0.00 -0.08 -0.13 -0.04 3.95 3.70 2rmgA16 SER 7 HB3 0.00 -0.10 0.08 -0.04 3.93 3.87 2rmgA16 LEU 8 H 0.00 0.00 0.11 -0.55 8.37 7.94 2rmgA16 LEU 8 HA 0.00 0.05 0.32 -0.75 4.35 3.97 2rmgA16 LEU 8 HB2 0.00 -0.02 0.13 -0.04 1.64 1.71 2rmgA16 LEU 8 HB3 0.00 0.35 0.10 -0.04 1.64 2.04 2rmgA16 LEU 8 HG 0.00 -0.05 -0.20 -0.04 1.64 1.34 2rmgA16 LEU 8 HD13 0.00 0.01 -0.05 -0.04 0.93 0.85 2rmgA16 LEU 8 HD23 0.00 0.08 -0.29 -0.04 0.89 0.64 2rmgA16 ASP 9 H 0.00 -0.03 0.14 -0.55 8.40 7.97 2rmgA16 ASP 9 HA 0.00 0.18 0.47 -0.75 4.63 4.53 2rmgA16 ASP 9 HB2 0.00 -0.08 0.18 -0.04 2.71 2.77 2rmgA16 ASP 9 HB3 0.00 0.04 0.06 -0.04 2.70 2.76 2rmgA16 VAL 10 H 0.00 0.00 0.04 -0.55 8.24 7.74 2rmgA16 VAL 10 HA 0.00 0.07 0.37 -0.75 4.13 3.82 2rmgA16 VAL 10 HB 0.00 -0.01 0.10 -0.04 2.12 2.17 2rmgA16 VAL 10 HG13 0.00 0.01 -0.07 -0.04 0.97 0.87 2rmgA16 VAL 10 HG23 0.00 -0.00 0.08 -0.04 0.95 0.99 2rmgA16 PRO 11 HA 0.00 0.07 0.50 -0.51 4.44 4.50 2rmgA16 PRO 11 HB2 0.00 -0.04 0.22 -0.04 2.28 2.42 2rmgA16 PRO 11 HB3 0.00 0.05 0.08 -0.04 2.02 2.12 2rmgA16 PRO 11 HG2 0.00 0.18 -0.07 -0.04 2.03 2.10 2rmgA16 PRO 11 HG3 0.00 0.09 0.01 -0.04 2.03 2.09 2rmgA16 PRO 11 HD2 0.00 -0.15 -0.96 -0.04 3.68 2.53 2rmgA16 PRO 11 HD3 0.00 0.07 -0.03 -0.04 3.65 3.65 2rmgA16 ILE 12 H 0.00 0.63 -0.45 -0.55 8.25 7.88 2rmgA16 ILE 12 HA 0.00 0.13 0.43 -0.75 4.18 3.99 2rmgA16 ILE 12 HB 0.00 0.09 0.18 -0.04 1.89 2.12 2rmgA16 ILE 12 HG12 0.00 0.05 0.14 -0.04 1.49 1.64 2rmgA16 ILE 12 HG13 0.00 -0.01 0.10 -0.04 1.21 1.26 2rmgA16 ILE 12 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.78 2rmgA16 ILE 12 HD13 0.00 -0.03 0.04 -0.04 0.88 0.85 2rmgA16 GLY 13 H 0.00 0.15 -0.22 -0.55 8.43 7.81 2rmgA16 GLY 13 HA2 0.00 0.12 0.52 -0.51 4.01 4.13 2rmgA16 GLY 13 HA3 0.00 0.09 0.30 -0.51 4.01 3.89 2rmgA16 LEU 14 H 0.00 0.12 -0.21 -0.55 8.37 7.73 2rmgA16 LEU 14 HA 0.00 0.05 0.41 -0.75 4.35 4.06 2rmgA16 LEU 14 HB2 0.00 0.16 0.08 -0.04 1.64 1.84 2rmgA16 LEU 14 HB3 0.00 0.02 0.09 -0.04 1.64 1.71 2rmgA16 LEU 14 HG 0.00 -0.10 0.15 -0.04 1.64 1.64 2rmgA16 LEU 14 HD13 0.00 0.02 0.04 -0.04 0.93 0.95 2rmgA16 LEU 14 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 2rmgA16 LEU 15 H 0.00 0.36 -0.30 -0.55 8.37 7.89 2rmgA16 LEU 15 HA 0.00 0.11 0.61 -0.75 4.35 4.31 2rmgA16 LEU 15 HB2 0.00 -0.02 0.06 -0.04 1.64 1.63 2rmgA16 LEU 15 HB3 0.00 0.04 0.05 -0.04 1.64 1.70 2rmgA16 LEU 15 HG 0.00 0.12 0.17 -0.04 1.64 1.89 2rmgA16 LEU 15 HD13 0.00 -0.01 -0.16 -0.04 0.93 0.71 2rmgA16 LEU 15 HD23 0.00 0.02 -0.03 -0.04 0.89 0.85 2rmgA16 GLN 16 H 0.00 0.28 -0.27 -0.55 8.47 7.93 2rmgA16 GLN 16 HA 0.00 0.07 0.45 -0.75 4.36 4.13 2rmgA16 GLN 16 HB2 0.00 0.02 0.32 -0.04 2.15 2.45 2rmgA16 GLN 16 HB3 0.00 -0.06 0.01 -0.04 2.02 1.93 2rmgA16 GLN 16 HG2 0.00 0.23 0.08 -0.04 2.40 2.67 2rmgA16 GLN 16 HG3 0.00 -0.07 -0.01 -0.04 2.39 2.28 2rmgA16 GLN 16 HE21 0.00 0.02 -0.01 -0.04 6.97 6.94 2rmgA16 GLN 16 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 2rmgA16 ILE 17 H 0.00 0.58 -0.17 -0.55 8.25 8.11 2rmgA16 ILE 17 HA 0.00 -0.04 0.46 -0.75 4.18 3.85 2rmgA16 ILE 17 HB 0.00 0.21 0.12 -0.04 1.89 2.18 2rmgA16 ILE 17 HG12 0.00 -0.08 0.07 -0.04 1.49 1.44 2rmgA16 ILE 17 HG13 0.00 0.36 0.11 -0.04 1.21 1.63 2rmgA16 ILE 17 HG23 0.00 -0.01 -0.06 -0.04 0.93 0.82 2rmgA16 ILE 17 HD13 0.00 -0.01 0.00 -0.04 0.88 0.83 2rmgA16 LEU 18 H 0.00 0.30 -0.47 -0.55 8.37 7.66 2rmgA16 LEU 18 HA 0.00 0.01 0.37 -0.75 4.35 3.97 2rmgA16 LEU 18 HB2 0.00 0.25 0.09 -0.04 1.64 1.93 2rmgA16 LEU 18 HB3 0.00 -0.03 0.13 -0.04 1.64 1.70 2rmgA16 LEU 18 HG 0.00 0.10 0.13 -0.04 1.64 1.83 2rmgA16 LEU 18 HD13 0.00 0.01 0.04 -0.04 0.93 0.94 2rmgA16 LEU 18 HD23 0.00 -0.02 0.03 -0.04 0.89 0.86 2rmgA16 LEU 19 H 0.00 0.40 -0.76 -0.55 8.37 7.46 2rmgA16 LEU 19 HA 0.00 0.13 0.86 -0.75 4.35 4.59 2rmgA16 LEU 19 HB2 0.00 -0.04 0.15 -0.04 1.64 1.71 2rmgA16 LEU 19 HB3 0.00 0.02 -0.08 -0.04 1.64 1.54 2rmgA16 LEU 19 HG 0.00 0.33 0.01 -0.04 1.64 1.94 2rmgA16 LEU 19 HD13 0.00 -0.03 -0.01 -0.04 0.93 0.85 2rmgA16 LEU 19 HD23 0.00 0.03 0.01 -0.04 0.89 0.90 2rmgA16 GLU 20 H 0.00 0.25 0.01 -0.55 8.60 8.31 2rmgA16 GLU 20 HA 0.00 0.21 0.96 -0.75 4.29 4.71 2rmgA16 GLU 20 HB2 0.00 -0.05 0.20 -0.04 2.09 2.19 2rmgA16 GLU 20 HB3 0.00 -0.01 0.03 -0.04 1.99 1.96 2rmgA16 GLU 20 HG2 0.00 0.05 -0.08 -0.04 2.34 2.27 2rmgA16 GLU 20 HG3 0.00 0.00 -0.18 -0.04 2.34 2.12 2rmgA16 GLN 21 H 0.00 0.51 0.33 -0.55 8.47 8.76 2rmgA16 GLN 21 HA 0.00 0.17 0.80 -0.75 4.36 4.58 2rmgA16 GLN 21 HB2 0.00 0.01 0.15 -0.04 2.15 2.27 2rmgA16 GLN 21 HB3 0.00 -0.01 0.10 -0.04 2.02 2.07 2rmgA16 GLN 21 HG2 0.00 -0.01 0.04 -0.04 2.40 2.39 2rmgA16 GLN 21 HG3 0.00 0.05 -0.24 -0.04 2.39 2.16 2rmgA16 GLN 21 HE21 0.00 -0.02 -0.00 -0.04 6.97 6.91 2rmgA16 GLN 21 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 2rmgA16 ALA 22 H 0.00 0.15 -0.30 -0.55 8.40 7.70 2rmgA16 ALA 22 HA 0.00 0.12 0.56 -0.75 4.34 4.27 2rmgA16 ALA 22 HB3 0.00 0.03 0.02 -0.04 1.41 1.42 2rmgA16 ARG 23 H 0.00 0.18 -0.55 -0.55 8.46 7.54 2rmgA16 ARG 23 HA 0.00 0.10 0.34 -0.75 4.34 4.03 2rmgA16 ARG 23 HB2 0.00 -0.03 0.11 -0.04 1.90 1.94 2rmgA16 ARG 23 HB3 0.00 0.02 0.02 -0.04 1.80 1.80 2rmgA16 ARG 23 HG2 0.00 0.09 -0.10 -0.04 1.67 1.62 2rmgA16 ARG 23 HG3 0.00 0.01 0.08 -0.04 1.67 1.72 2rmgA16 ARG 23 HD2 0.00 -0.14 -0.07 -0.04 3.22 2.97 2rmgA16 ARG 23 HD3 0.00 0.21 -0.04 -0.04 3.22 3.34 2rmgA16 ALA 24 H 0.00 0.23 -0.11 -0.55 8.40 7.98 2rmgA16 ALA 24 HA 0.00 0.07 0.38 -0.75 4.34 4.03 2rmgA16 ALA 24 HB3 0.00 0.04 0.07 -0.04 1.41 1.47 2rmgA16 ARG 25 H 0.00 0.04 -1.01 -0.55 8.46 6.94 2rmgA16 ARG 25 HA 0.00 0.14 0.66 -0.75 4.34 4.39 2rmgA16 ARG 25 HB2 0.00 0.15 0.23 -0.04 1.90 2.24 2rmgA16 ARG 25 HB3 0.00 0.01 0.03 -0.04 1.80 1.81 2rmgA16 ARG 25 HG2 0.00 -0.02 0.00 -0.04 1.67 1.61 2rmgA16 ARG 25 HG3 0.00 -0.02 0.05 -0.04 1.67 1.66 2rmgA16 ARG 25 HD2 0.00 0.23 0.04 -0.04 3.22 3.45 2rmgA16 ARG 25 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.13 2rmgA16 ALA 26 H 0.00 1.02 0.19 -0.55 8.40 9.07 2rmgA16 ALA 26 HA 0.00 0.05 0.59 -0.75 4.34 4.22 2rmgA16 ALA 26 HB3 0.00 0.04 0.14 -0.04 1.41 1.54 2rmgA16 ALA 27 H 0.00 0.58 -0.12 -0.55 8.40 8.31 2rmgA16 ALA 27 HA 0.00 0.02 0.42 -0.75 4.34 4.03 2rmgA16 ALA 27 HB3 0.00 -0.00 0.05 -0.04 1.41 1.42 2rmgA16 ARG 28 H 0.00 0.28 -0.53 -0.55 8.46 7.66 2rmgA16 ARG 28 HA 0.00 0.11 0.58 -0.75 4.34 4.28 2rmgA16 ARG 28 HB2 0.00 -0.02 0.08 -0.04 1.90 1.92 2rmgA16 ARG 28 HB3 0.00 0.00 0.08 -0.04 1.80 1.84 2rmgA16 ARG 28 HG2 0.00 0.06 0.06 -0.04 1.67 1.75 2rmgA16 ARG 28 HG3 0.00 0.05 0.02 -0.04 1.67 1.70 2rmgA16 ARG 28 HD2 0.00 -0.02 0.11 -0.04 3.22 3.28 2rmgA16 ARG 28 HD3 0.00 -0.06 0.04 -0.04 3.22 3.16 2rmgA16 GLU 29 H 0.00 0.21 -0.48 -0.55 8.60 7.78 2rmgA16 GLU 29 HA 0.00 0.16 0.94 -0.75 4.29 4.64 2rmgA16 GLU 29 HB2 0.00 0.11 0.19 -0.04 2.09 2.34 2rmgA16 GLU 29 HB3 0.00 -0.00 0.02 -0.04 1.99 1.96 2rmgA16 GLU 29 HG2 0.00 0.04 -0.01 -0.04 2.34 2.33 2rmgA16 GLU 29 HG3 0.00 0.05 -0.00 -0.04 2.34 2.35 2rmgA16 GLN 30 H 0.00 1.11 0.25 -0.55 8.47 9.28 2rmgA16 GLN 30 HA 0.00 0.02 0.38 -0.75 4.36 4.01 2rmgA16 GLN 30 HB2 0.00 0.12 0.17 -0.04 2.15 2.41 2rmgA16 GLN 30 HB3 0.00 0.00 -0.03 -0.04 2.02 1.95 2rmgA16 GLN 30 HG2 0.00 -0.03 0.07 -0.04 2.40 2.39 2rmgA16 GLN 30 HG3 0.00 -0.00 -0.03 -0.04 2.39 2.32 2rmgA16 GLN 30 HE21 0.00 0.01 -0.02 -0.04 6.97 6.92 2rmgA16 GLN 30 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.63 2rmgA16 ALA 31 H 0.00 0.21 -0.45 -0.55 8.40 7.61 2rmgA16 ALA 31 HA 0.00 0.12 0.58 -0.75 4.34 4.29 2rmgA16 ALA 31 HB3 0.00 0.04 0.02 -0.04 1.41 1.42 2rmgA16 THR 32 H 0.00 0.07 -0.36 -0.55 8.28 7.44 2rmgA16 THR 32 HA 0.00 0.08 0.49 -0.75 4.39 4.21 2rmgA16 THR 32 HB 0.00 -0.04 0.29 -0.04 4.32 4.53 2rmgA16 THR 32 HG23 0.00 -0.01 -0.01 -0.04 1.22 1.16 2rmgA16 THR 33 H 0.00 1.13 0.15 -0.55 8.28 9.01 2rmgA16 THR 33 HA 0.00 0.04 0.38 -0.75 4.39 4.06 2rmgA16 THR 33 HB 0.00 -0.02 0.08 -0.04 4.32 4.34 2rmgA16 THR 33 HG23 0.00 -0.01 -0.07 -0.04 1.22 1.10 2rmgA16 ASN 34 H 0.00 0.29 -0.47 -0.55 8.53 7.81 2rmgA16 ASN 34 HA 0.00 0.01 0.35 -0.75 4.76 4.37 2rmgA16 ASN 34 HB2 0.00 0.36 0.26 -0.04 2.88 3.46 2rmgA16 ASN 34 HB3 0.00 0.01 0.04 -0.04 2.79 2.80 2rmgA16 ASN 34 HD21 0.00 0.32 0.14 -0.04 7.03 7.45 2rmgA16 ASN 34 HD22 0.00 -0.08 0.03 -0.04 7.74 7.65 2rmgA16 ALA 35 H 0.00 0.44 -0.25 -0.55 8.40 8.04 2rmgA16 ALA 35 HA 0.00 -0.01 0.38 -0.75 4.34 3.96 2rmgA16 ALA 35 HB3 0.00 0.03 0.10 -0.04 1.41 1.49 2rmgA16 ARG 36 H 0.00 0.55 -0.32 -0.55 8.46 8.14 2rmgA16 ARG 36 HA 0.00 0.12 0.07 -0.75 4.34 3.77 2rmgA16 ARG 36 HB2 0.00 0.00 0.24 -0.04 1.90 2.10 2rmgA16 ARG 36 HB3 0.00 -0.08 -0.03 -0.04 1.80 1.66 2rmgA16 ARG 36 HG2 0.00 0.05 0.01 -0.04 1.67 1.70 2rmgA16 ARG 36 HG3 0.00 0.06 -0.15 -0.04 1.67 1.55 2rmgA16 ARG 36 HD2 0.00 -0.01 0.01 -0.04 3.22 3.17 2rmgA16 ARG 36 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.15 2rmgA16 ILE 37 H 0.00 0.59 -0.32 -0.55 8.25 7.97 2rmgA16 ILE 37 HA 0.00 0.00 0.47 -0.75 4.18 3.90 2rmgA16 ILE 37 HB 0.00 0.18 0.18 -0.04 1.89 2.21 2rmgA16 ILE 37 HG12 0.00 -0.08 0.01 -0.04 1.49 1.38 2rmgA16 ILE 37 HG13 0.00 0.36 0.04 -0.04 1.21 1.56 2rmgA16 ILE 37 HG23 0.00 -0.03 -0.06 -0.04 0.93 0.79 2rmgA16 ILE 37 HD13 0.00 -0.04 -0.05 -0.04 0.88 0.75 2rmgA16 LEU 38 H 0.00 0.37 -0.12 -0.55 8.37 8.08 2rmgA16 LEU 38 HA 0.00 0.08 0.65 -0.75 4.35 4.33 2rmgA16 LEU 38 HB2 0.00 -0.06 0.13 -0.04 1.64 1.67 2rmgA16 LEU 38 HB3 0.00 -0.04 0.07 -0.04 1.64 1.64 2rmgA16 LEU 38 HG 0.00 0.28 0.02 -0.04 1.64 1.91 2rmgA16 LEU 38 HD13 0.00 -0.03 -0.08 -0.04 0.93 0.78 2rmgA16 LEU 38 HD23 0.00 0.03 -0.06 -0.04 0.89 0.82 2rmgA16 ALA 39 H 0.00 0.35 -0.39 -0.55 8.40 7.81 2rmgA16 ALA 39 HA 0.00 0.08 0.58 -0.75 4.34 4.24 2rmgA16 ALA 39 HB3 0.00 0.00 0.01 -0.04 1.41 1.38 2rmgA16 ARG 40 H 0.00 0.19 -0.05 -0.55 8.46 8.04 2rmgA16 ARG 40 HA 0.00 -0.03 0.52 -0.75 4.34 4.07 2rmgA16 ARG 40 HB2 0.00 0.09 0.20 -0.04 1.90 2.15 2rmgA16 ARG 40 HB3 0.00 -0.09 -0.01 -0.04 1.80 1.66 2rmgA16 ARG 40 HG2 0.00 -0.10 0.02 -0.04 1.67 1.54 2rmgA16 ARG 40 HG3 0.00 -0.04 0.07 -0.04 1.67 1.67 2rmgA16 ARG 40 HD2 0.00 -0.08 0.01 -0.04 3.22 3.11 2rmgA16 ARG 40 HD3 0.00 -0.09 -0.04 -0.04 3.22 3.05 2rmgA16 VAL 41 H 0.00 0.18 -0.26 -0.55 8.24 7.61 2rmgA16 VAL 41 HA 0.00 0.22 0.49 -0.75 4.13 4.09 2rmgA16 VAL 41 HB 0.00 -0.02 -0.00 -0.04 2.12 2.06 2rmgA16 VAL 41 HG13 0.00 -0.00 0.03 -0.04 0.97 0.95 2rmgA16 VAL 41 HG23 0.00 0.07 -0.29 -0.04 0.95 0.69