============================================================================= 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 ============================================================================= 1spfA16 LEU 1 HA 0.00 -0.05 0.11 -0.75 4.35 3.66 1spfA16 LEU 1 HB2 0.00 -0.03 0.11 -0.04 1.64 1.68 1spfA16 LEU 1 HB3 0.00 -0.01 0.05 -0.04 1.64 1.64 1spfA16 LEU 1 HG 0.00 -0.02 -0.11 -0.04 1.64 1.47 1spfA16 LEU 1 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 1spfA16 LEU 1 HD23 0.00 0.00 -0.06 -0.04 0.89 0.79 1spfA16 ARG 2 H 0.00 0.56 0.17 -0.55 8.46 8.63 1spfA16 ARG 2 HA 0.00 0.04 0.40 -0.75 4.34 4.03 1spfA16 ARG 2 HB2 0.00 0.02 -0.05 -0.04 1.90 1.83 1spfA16 ARG 2 HB3 0.00 -0.11 0.11 -0.04 1.80 1.76 1spfA16 ARG 2 HG2 0.00 0.03 0.15 -0.04 1.67 1.80 1spfA16 ARG 2 HG3 0.00 0.05 -0.37 -0.04 1.67 1.31 1spfA16 ARG 2 HD2 0.00 -0.05 0.01 -0.04 3.22 3.14 1spfA16 ARG 2 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 1spfA16 ILE 3 H 0.00 0.06 0.10 -0.55 8.25 7.86 1spfA16 ILE 3 HA 0.00 -0.02 0.34 -0.75 4.18 3.75 1spfA16 ILE 3 HB 0.00 0.10 0.07 -0.04 1.89 2.02 1spfA16 ILE 3 HG12 0.00 0.00 0.01 -0.04 1.49 1.46 1spfA16 ILE 3 HG13 0.00 -0.04 0.06 -0.04 1.21 1.18 1spfA16 ILE 3 HG23 0.00 0.01 0.03 -0.04 0.93 0.93 1spfA16 ILE 3 HD13 0.00 -0.01 -0.15 -0.04 0.88 0.68 1spfA16 PRO 4 HA 0.00 0.22 0.63 -0.51 4.44 4.78 1spfA16 PRO 4 HB2 0.00 -0.11 0.13 -0.04 2.28 2.26 1spfA16 PRO 4 HB3 0.00 0.10 0.04 -0.04 2.02 2.12 1spfA16 PRO 4 HG2 0.00 -0.04 -0.07 -0.04 2.03 1.88 1spfA16 PRO 4 HG3 0.00 0.07 0.01 -0.04 2.03 2.07 1spfA16 PRO 4 HD2 0.00 0.06 0.05 -0.04 3.68 3.75 1spfA16 PRO 4 HD3 0.00 0.10 -0.10 -0.04 3.65 3.60 1spfA16 CYS 5 H 0.00 0.17 0.05 -0.55 8.50 8.17 1spfA16 CYS 5 HA 0.00 0.20 0.61 -0.75 4.58 4.63 1spfA16 CYS 5 HB2 0.00 0.02 0.17 -0.04 2.97 3.11 1spfA16 CYS 5 HB3 0.00 0.03 0.03 -0.04 2.97 2.99 1spfA16 CYS 6 H 0.00 0.12 -0.65 -0.55 8.50 7.43 1spfA16 CYS 6 HA 0.00 0.14 0.63 -0.75 4.58 4.59 1spfA16 CYS 6 HB2 0.00 0.08 -0.03 -0.04 2.97 2.98 1spfA16 CYS 6 HB3 0.00 -0.03 0.09 -0.04 2.97 2.99 1spfA16 PRO 7 HA 0.00 0.09 0.52 -0.51 4.44 4.55 1spfA16 PRO 7 HB2 0.00 -0.00 0.01 -0.04 2.28 2.24 1spfA16 PRO 7 HB3 0.00 0.09 0.08 -0.04 2.02 2.15 1spfA16 PRO 7 HG2 0.00 -0.02 0.07 -0.04 2.03 2.04 1spfA16 PRO 7 HG3 0.00 0.10 0.04 -0.04 2.03 2.13 1spfA16 PRO 7 HD2 0.00 0.12 0.14 -0.04 3.68 3.91 1spfA16 PRO 7 HD3 0.00 0.20 -0.06 -0.04 3.65 3.75 1spfA16 VAL 8 H 0.00 0.14 -0.08 -0.55 8.24 7.75 1spfA16 VAL 8 HA 0.00 0.04 0.49 -0.75 4.13 3.90 1spfA16 VAL 8 HB 0.00 0.06 -0.00 -0.04 2.12 2.13 1spfA16 VAL 8 HG13 0.00 0.02 0.05 -0.04 0.97 1.00 1spfA16 VAL 8 HG23 0.00 0.03 0.06 -0.04 0.95 1.00 1spfA16 ASN 9 H 0.00 0.15 0.13 -0.55 8.53 8.26 1spfA16 ASN 9 HA 0.00 0.01 0.41 -0.75 4.76 4.43 1spfA16 ASN 9 HB2 0.00 0.22 0.18 -0.04 2.88 3.23 1spfA16 ASN 9 HB3 0.00 0.02 0.06 -0.04 2.79 2.83 1spfA16 ASN 9 HD21 0.00 0.07 -0.10 -0.04 7.03 6.96 1spfA16 ASN 9 HD22 0.00 0.01 -0.08 -0.04 7.74 7.64 1spfA16 LEU 10 H 0.00 0.79 -0.53 -0.55 8.37 8.08 1spfA16 LEU 10 HA 0.00 0.04 0.44 -0.75 4.35 4.08 1spfA16 LEU 10 HB2 0.00 0.18 0.18 -0.04 1.64 1.96 1spfA16 LEU 10 HB3 0.00 -0.06 0.07 -0.04 1.64 1.61 1spfA16 LEU 10 HG 0.00 0.01 0.08 -0.04 1.64 1.69 1spfA16 LEU 10 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 1spfA16 LEU 10 HD23 0.00 0.05 0.05 -0.04 0.89 0.94 1spfA16 LYS 11 H 0.00 0.64 -0.04 -0.55 8.42 8.46 1spfA16 LYS 11 HA 0.00 0.09 0.48 -0.75 4.32 4.13 1spfA16 LYS 11 HB2 0.00 0.16 0.09 -0.04 1.87 2.08 1spfA16 LYS 11 HB3 0.00 -0.10 0.04 -0.04 1.79 1.69 1spfA16 LYS 11 HG2 0.00 0.02 0.06 -0.04 1.46 1.50 1spfA16 LYS 11 HG3 0.00 0.01 -0.01 -0.04 1.46 1.42 1spfA16 LYS 11 HD2 0.00 -0.02 -0.13 -0.04 1.69 1.50 1spfA16 LYS 11 HD3 0.00 -0.04 -0.10 -0.04 1.68 1.50 1spfA16 LYS 11 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 1spfA16 LYS 11 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 1spfA16 ARG 12 H 0.00 0.02 -0.41 -0.55 8.46 7.52 1spfA16 ARG 12 HA 0.00 0.05 0.37 -0.75 4.34 4.01 1spfA16 ARG 12 HB2 0.00 -0.13 0.14 -0.04 1.90 1.87 1spfA16 ARG 12 HB3 0.00 0.13 0.09 -0.04 1.80 1.99 1spfA16 ARG 12 HG2 0.00 0.00 0.06 -0.04 1.67 1.69 1spfA16 ARG 12 HG3 0.00 0.01 0.05 -0.04 1.67 1.69 1spfA16 ARG 12 HD2 0.00 0.04 -0.02 -0.04 3.22 3.20 1spfA16 ARG 12 HD3 0.00 -0.10 0.12 -0.04 3.22 3.20 1spfA16 LEU 13 H 0.00 0.45 -0.27 -0.55 8.37 8.00 1spfA16 LEU 13 HA 0.00 -0.01 0.36 -0.75 4.35 3.95 1spfA16 LEU 13 HB2 0.00 0.03 0.12 -0.04 1.64 1.74 1spfA16 LEU 13 HB3 0.00 0.19 0.21 -0.04 1.64 2.00 1spfA16 LEU 13 HG 0.00 -0.03 -0.07 -0.04 1.64 1.50 1spfA16 LEU 13 HD13 0.00 -0.02 0.04 -0.04 0.93 0.91 1spfA16 LEU 13 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 1spfA16 LEU 14 H 0.00 0.46 -0.20 -0.55 8.37 8.09 1spfA16 LEU 14 HA 0.00 0.03 0.46 -0.75 4.35 4.08 1spfA16 LEU 14 HB2 0.00 0.06 0.20 -0.04 1.64 1.86 1spfA16 LEU 14 HB3 0.00 0.09 0.16 -0.04 1.64 1.85 1spfA16 LEU 14 HG 0.00 0.01 0.05 -0.04 1.64 1.65 1spfA16 LEU 14 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.83 1spfA16 LEU 14 HD23 0.00 -0.00 0.05 -0.04 0.89 0.90 1spfA16 VAL 15 H 0.00 0.30 -0.22 -0.55 8.24 7.77 1spfA16 VAL 15 HA 0.00 0.01 0.44 -0.75 4.13 3.82 1spfA16 VAL 15 HB 0.00 0.14 0.19 -0.04 2.12 2.40 1spfA16 VAL 15 HG13 0.00 -0.01 -0.01 -0.04 0.97 0.90 1spfA16 VAL 15 HG23 0.00 0.02 0.05 -0.04 0.95 0.98 1spfA16 VAL 16 H 0.00 0.60 -0.08 -0.55 8.24 8.21 1spfA16 VAL 16 HA 0.00 -0.02 0.46 -0.75 4.13 3.81 1spfA16 VAL 16 HB 0.00 0.13 0.21 -0.04 2.12 2.41 1spfA16 VAL 16 HG13 0.00 -0.02 -0.04 -0.04 0.97 0.87 1spfA16 VAL 16 HG23 0.00 0.02 0.01 -0.04 0.95 0.95 1spfA16 VAL 17 H 0.00 0.71 -0.06 -0.55 8.24 8.34 1spfA16 VAL 17 HA 0.00 -0.02 0.44 -0.75 4.13 3.80 1spfA16 VAL 17 HB 0.00 0.14 0.24 -0.04 2.12 2.46 1spfA16 VAL 17 HG13 0.00 -0.02 -0.04 -0.04 0.97 0.87 1spfA16 VAL 17 HG23 0.00 0.02 0.05 -0.04 0.95 0.98 1spfA16 VAL 18 H 0.00 0.65 -0.03 -0.55 8.24 8.31 1spfA16 VAL 18 HA 0.00 -0.02 0.45 -0.75 4.13 3.81 1spfA16 VAL 18 HB 0.00 0.13 0.22 -0.04 2.12 2.43 1spfA16 VAL 18 HG13 0.00 -0.02 -0.04 -0.04 0.97 0.87 1spfA16 VAL 18 HG23 0.00 0.02 0.05 -0.04 0.95 0.99 1spfA16 VAL 19 H 0.00 0.66 -0.12 -0.55 8.24 8.23 1spfA16 VAL 19 HA 0.00 -0.02 0.46 -0.75 4.13 3.81 1spfA16 VAL 19 HB 0.00 0.12 0.22 -0.04 2.12 2.42 1spfA16 VAL 19 HG13 0.00 -0.02 -0.05 -0.04 0.97 0.86 1spfA16 VAL 19 HG23 0.00 0.01 0.03 -0.04 0.95 0.95 1spfA16 VAL 20 H 0.00 0.77 -0.02 -0.55 8.24 8.44 1spfA16 VAL 20 HA 0.00 -0.03 0.43 -0.75 4.13 3.77 1spfA16 VAL 20 HB 0.00 0.14 0.24 -0.04 2.12 2.47 1spfA16 VAL 20 HG13 0.00 -0.02 -0.05 -0.04 0.97 0.85 1spfA16 VAL 20 HG23 0.00 0.01 0.04 -0.04 0.95 0.95 1spfA16 VAL 21 H 0.00 0.71 -0.05 -0.55 8.24 8.36 1spfA16 VAL 21 HA 0.00 -0.03 0.45 -0.75 4.13 3.80 1spfA16 VAL 21 HB 0.00 0.17 0.24 -0.04 2.12 2.48 1spfA16 VAL 21 HG13 0.00 -0.02 -0.05 -0.04 0.97 0.86 1spfA16 VAL 21 HG23 0.00 0.01 0.04 -0.04 0.95 0.96 1spfA16 LEU 22 H 0.00 0.64 -0.09 -0.55 8.37 8.37 1spfA16 LEU 22 HA 0.00 -0.02 0.49 -0.75 4.35 4.06 1spfA16 LEU 22 HB2 0.00 -0.05 0.12 -0.04 1.64 1.67 1spfA16 LEU 22 HB3 0.00 0.18 0.26 -0.04 1.64 2.04 1spfA16 LEU 22 HG 0.00 0.07 -0.09 -0.04 1.64 1.58 1spfA16 LEU 22 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.83 1spfA16 LEU 22 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 1spfA16 VAL 23 H 0.00 0.74 -0.03 -0.55 8.24 8.40 1spfA16 VAL 23 HA 0.00 -0.03 0.41 -0.75 4.13 3.76 1spfA16 VAL 23 HB 0.00 0.13 0.23 -0.04 2.12 2.44 1spfA16 VAL 23 HG13 0.00 -0.02 -0.05 -0.04 0.97 0.86 1spfA16 VAL 23 HG23 0.00 -0.01 0.03 -0.04 0.95 0.93 1spfA16 VAL 24 H 0.00 0.72 -0.04 -0.55 8.24 8.37 1spfA16 VAL 24 HA 0.00 -0.01 0.54 -0.75 4.13 3.91 1spfA16 VAL 24 HB 0.00 0.15 0.25 -0.04 2.12 2.48 1spfA16 VAL 24 HG13 0.00 -0.02 -0.04 -0.04 0.97 0.87 1spfA16 VAL 24 HG23 0.00 -0.01 0.03 -0.04 0.95 0.94 1spfA16 VAL 25 H 0.00 0.76 0.02 -0.55 8.24 8.46 1spfA16 VAL 25 HA 0.00 -0.03 0.50 -0.75 4.13 3.85 1spfA16 VAL 25 HB 0.00 0.16 0.26 -0.04 2.12 2.50 1spfA16 VAL 25 HG13 0.00 -0.02 -0.06 -0.04 0.97 0.85 1spfA16 VAL 25 HG23 0.00 -0.02 0.06 -0.04 0.95 0.95 1spfA16 VAL 26 H 0.00 0.60 -0.22 -0.55 8.24 8.07 1spfA16 VAL 26 HA 0.00 -0.01 0.46 -0.75 4.13 3.82 1spfA16 VAL 26 HB 0.00 0.12 0.23 -0.04 2.12 2.43 1spfA16 VAL 26 HG13 0.00 -0.02 -0.07 -0.04 0.97 0.84 1spfA16 VAL 26 HG23 0.00 -0.00 0.02 -0.04 0.95 0.92 1spfA16 ILE 27 H 0.00 0.71 0.02 -0.55 8.25 8.43 1spfA16 ILE 27 HA 0.00 -0.01 0.42 -0.75 4.18 3.83 1spfA16 ILE 27 HB 0.00 0.13 0.29 -0.04 1.89 2.27 1spfA16 ILE 27 HG12 0.00 -0.05 0.05 -0.04 1.49 1.45 1spfA16 ILE 27 HG13 0.00 0.02 0.07 -0.04 1.21 1.26 1spfA16 ILE 27 HG23 0.00 -0.02 -0.07 -0.04 0.93 0.80 1spfA16 ILE 27 HD13 0.00 -0.02 -0.04 -0.04 0.88 0.78 1spfA16 VAL 28 H 0.00 0.68 -0.16 -0.55 8.24 8.21 1spfA16 VAL 28 HA 0.00 -0.01 0.40 -0.75 4.13 3.76 1spfA16 VAL 28 HB 0.00 0.09 0.22 -0.04 2.12 2.39 1spfA16 VAL 28 HG13 0.00 -0.02 -0.05 -0.04 0.97 0.86 1spfA16 VAL 28 HG23 0.00 0.00 0.02 -0.04 0.95 0.93 1spfA16 GLY 29 H 0.00 0.77 0.02 -0.55 8.43 8.68 1spfA16 GLY 29 HA2 0.00 -0.02 0.47 -0.51 4.01 3.95 1spfA16 GLY 29 HA3 0.00 0.07 0.34 -0.51 4.01 3.91 1spfA16 ALA 30 H 0.00 0.73 -0.12 -0.55 8.40 8.47 1spfA16 ALA 30 HA 0.00 -0.02 0.35 -0.75 4.34 3.91 1spfA16 ALA 30 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 1spfA16 LEU 31 H 0.00 0.58 -0.21 -0.55 8.37 8.20 1spfA16 LEU 31 HA 0.00 -0.03 0.54 -0.75 4.35 4.11 1spfA16 LEU 31 HB2 0.00 -0.04 0.13 -0.04 1.64 1.70 1spfA16 LEU 31 HB3 0.00 0.17 0.30 -0.04 1.64 2.07 1spfA16 LEU 31 HG 0.00 0.05 -0.08 -0.04 1.64 1.56 1spfA16 LEU 31 HD13 0.00 -0.04 0.01 -0.04 0.93 0.86 1spfA16 LEU 31 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 1spfA16 LEU 32 H 0.00 0.74 0.10 -0.55 8.37 8.66 1spfA16 LEU 32 HA 0.00 -0.09 0.16 -0.75 4.35 3.66 1spfA16 LEU 32 HB2 0.00 -0.02 0.07 -0.04 1.64 1.65 1spfA16 LEU 32 HB3 0.00 -0.03 0.10 -0.04 1.64 1.68 1spfA16 LEU 32 HG 0.00 0.18 0.21 -0.04 1.64 1.98 1spfA16 LEU 32 HD13 0.00 -0.01 -0.17 -0.04 0.93 0.70 1spfA16 LEU 32 HD23 0.00 -0.02 -0.08 -0.04 0.89 0.76 1spfA16 MET 33 H 0.00 0.64 -0.23 -0.55 8.47 8.33 1spfA16 MET 33 HA 0.00 -0.01 0.55 -0.75 4.52 4.30 1spfA16 MET 33 HB2 0.00 0.13 0.08 -0.04 2.15 2.31 1spfA16 MET 33 HB3 0.00 -0.08 0.01 -0.04 2.03 1.93 1spfA16 MET 33 HG2 0.00 -0.06 0.03 -0.04 2.63 2.55 1spfA16 MET 33 HG3 0.00 0.06 0.03 -0.04 2.56 2.61 1spfA16 MET 33 HE3 0.00 -0.02 -0.03 -0.04 2.10 2.01 1spfA16 GLY 34 H 0.00 0.43 -0.28 -0.55 8.43 8.03 1spfA16 GLY 34 HA2 0.00 0.02 0.65 -0.51 4.01 4.17 1spfA16 GLY 34 HA3 0.00 -0.04 0.36 -0.51 4.01 3.83 1spfA16 LEU 35 H 0.00 0.45 0.10 -0.55 8.37 8.38 1spfA16 LEU 35 HA 0.00 0.16 0.54 -0.75 4.35 4.29 1spfA16 LEU 35 HB2 0.00 -0.03 0.02 -0.04 1.64 1.59 1spfA16 LEU 35 HB3 0.00 0.06 -0.35 -0.04 1.64 1.31 1spfA16 LEU 35 HG 0.00 -0.01 0.02 -0.04 1.64 1.61 1spfA16 LEU 35 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.86 1spfA16 LEU 35 HD23 0.00 0.04 0.03 -0.04 0.89 0.92