============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 7 0.840 -5.552 13.146 6.638 -99.200 -91.000 TYR 10 0.840 -1.761 7.521 6.436 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iwfA13 MET 1 HA -0.01 -0.07 0.14 -0.75 4.52 3.83 1iwfA13 MET 1 HB2 -0.02 -0.06 0.09 -0.04 2.15 2.12 1iwfA13 MET 1 HB3 -0.01 -0.02 0.04 -0.04 2.03 2.00 1iwfA13 MET 1 HG2 -0.01 -0.04 -0.03 -0.04 2.63 2.52 1iwfA13 MET 1 HG3 -0.01 0.01 -0.28 -0.04 2.56 2.24 1iwfA13 MET 1 HE3 -0.01 -0.01 -0.03 -0.04 2.10 2.02 1iwfA13 GLY 2 H -0.01 0.09 0.06 -0.55 8.43 8.03 1iwfA13 GLY 2 HA2 -0.01 0.21 0.88 -0.51 4.01 4.59 1iwfA13 GLY 2 HA3 -0.01 -0.03 0.31 -0.51 4.01 3.77 1iwfA13 LYS 3 H -0.01 0.07 0.13 -0.55 8.42 8.05 1iwfA13 LYS 3 HA -0.01 0.05 0.39 -0.75 4.32 4.00 1iwfA13 LYS 3 HB2 -0.01 0.01 0.04 -0.04 1.87 1.86 1iwfA13 LYS 3 HB3 -0.01 0.01 0.14 -0.04 1.79 1.89 1iwfA13 LYS 3 HG2 -0.01 -0.03 0.10 -0.04 1.46 1.47 1iwfA13 LYS 3 HG3 -0.01 -0.00 -0.05 -0.04 1.46 1.36 1iwfA13 LYS 3 HD2 -0.01 0.01 0.04 -0.04 1.69 1.69 1iwfA13 LYS 3 HD3 -0.01 -0.01 0.12 -0.04 1.68 1.74 1iwfA13 LYS 3 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 1iwfA13 LYS 3 HE3 -0.01 0.02 0.03 -0.04 2.99 2.99 1iwfA13 ALA 4 H -0.02 0.25 0.23 -0.55 8.40 8.31 1iwfA13 ALA 4 HA -0.04 0.02 0.47 -0.75 4.34 4.03 1iwfA13 ALA 4 HB3 -0.05 0.03 -0.03 -0.04 1.41 1.32 1iwfA13 GLU 5 H -0.08 0.11 0.16 -0.55 8.60 8.25 1iwfA13 GLU 5 HA -0.09 0.19 0.72 -0.75 4.29 4.35 1iwfA13 GLU 5 HB2 -0.10 -0.02 0.10 -0.04 2.09 2.02 1iwfA13 GLU 5 HB3 -0.11 -0.00 0.06 -0.04 1.99 1.90 1iwfA13 GLU 5 HG2 -0.04 -0.03 -0.15 -0.04 2.34 2.07 1iwfA13 GLU 5 HG3 -0.04 0.01 0.00 -0.04 2.34 2.27 1iwfA13 ASN 6 H -0.16 -0.02 -0.01 -0.55 8.53 7.80 1iwfA13 ASN 6 HA -0.55 0.01 0.51 -0.75 4.76 3.99 1iwfA13 ASN 6 HB2 -0.15 -0.01 0.09 -0.04 2.88 2.77 1iwfA13 ASN 6 HB3 -0.13 0.08 0.03 -0.04 2.79 2.72 1iwfA13 ASN 6 HD21 -0.11 0.02 0.03 -0.04 7.03 6.92 1iwfA13 ASN 6 HD22 -0.07 0.01 0.02 -0.04 7.74 7.66 1iwfA13 TYR 7 H -1.08 0.07 0.19 -0.55 8.29 6.92 1iwfA13 TYR 7 HA -0.10 0.23 0.48 -0.75 4.56 4.41 1iwfA13 TYR 7 HB2 -0.35 -0.25 0.07 -0.04 3.06 2.49 1iwfA13 TYR 7 HB3 -0.22 0.08 0.08 -0.04 2.98 2.89 1iwfA13 TYR 7 HD2 -0.08 -0.03 0.06 -0.04 7.15 7.07 1iwfA13 TYR 7 HE2 -0.01 0.01 0.05 -0.04 6.85 6.86 1iwfA13 GLU 8 H 0.01 0.01 0.02 -0.55 8.60 8.09 1iwfA13 GLU 8 HA -0.03 -0.02 0.25 -0.75 4.29 3.73 1iwfA13 GLU 8 HB2 -0.05 0.06 -0.58 -0.04 2.09 1.47 1iwfA13 GLU 8 HB3 -0.03 0.09 0.15 -0.04 1.99 2.16 1iwfA13 GLU 8 HG2 -0.04 -0.10 0.00 -0.04 2.34 2.16 1iwfA13 GLU 8 HG3 -0.04 0.03 -0.04 -0.04 2.34 2.25 1iwfA13 LEU 9 H -0.25 -0.15 -0.47 -0.55 8.37 6.95 1iwfA13 LEU 9 HA -0.06 0.31 0.81 -0.75 4.35 4.67 1iwfA13 LEU 9 HB2 -0.24 0.08 -0.05 -0.04 1.64 1.39 1iwfA13 LEU 9 HB3 -0.72 -0.11 0.04 -0.04 1.64 0.81 1iwfA13 LEU 9 HG 0.10 -0.03 -0.03 -0.04 1.64 1.64 1iwfA13 LEU 9 HD13 0.11 0.00 -0.08 -0.04 0.93 0.92 1iwfA13 LEU 9 HD23 0.00 0.05 -0.02 -0.04 0.89 0.87 1iwfA13 TYR 10 H -0.96 0.04 0.06 -0.55 8.29 6.88 1iwfA13 TYR 10 HA 0.01 0.23 0.56 -0.75 4.56 4.61 1iwfA13 TYR 10 HB2 -0.01 0.01 -0.01 -0.04 3.06 3.01 1iwfA13 TYR 10 HB3 -0.01 0.06 0.12 -0.04 2.98 3.11 1iwfA13 TYR 10 HD2 -0.04 0.06 -0.11 -0.04 7.15 7.02 1iwfA13 TYR 10 HE2 -0.12 0.04 -0.01 -0.04 6.85 6.72 1iwfA13 GLN 11 H -0.04 -0.04 -0.62 -0.55 8.47 7.23 1iwfA13 GLN 11 HA 0.05 0.17 0.57 -0.75 4.36 4.40 1iwfA13 GLN 11 HB2 0.00 -0.18 0.03 -0.04 2.15 1.96 1iwfA13 GLN 11 HB3 0.01 0.07 0.19 -0.04 2.02 2.25 1iwfA13 GLN 11 HG2 0.03 0.06 0.05 -0.04 2.40 2.51 1iwfA13 GLN 11 HG3 0.06 0.04 -0.05 -0.04 2.39 2.40 1iwfA13 GLN 11 HE21 0.11 -0.03 0.03 -0.04 6.97 7.03 1iwfA13 GLN 11 HE22 0.07 0.07 -0.00 -0.04 7.69 7.80 1iwfA13 VAL 12 H 0.05 0.31 -1.10 -0.55 8.24 6.95 1iwfA13 VAL 12 HA 0.02 0.17 0.77 -0.75 4.13 4.33 1iwfA13 VAL 12 HB 0.02 0.07 -0.12 -0.04 2.12 2.04 1iwfA13 VAL 12 HG13 0.05 -0.02 -0.03 -0.04 0.97 0.94 1iwfA13 VAL 12 HG23 0.02 -0.00 0.01 -0.04 0.95 0.93 1iwfA13 GLU 13 H 0.02 0.16 -0.23 -0.55 8.60 8.01 1iwfA13 GLU 13 HA 0.02 -0.00 0.30 -0.75 4.29 3.85 1iwfA13 GLU 13 HB2 0.02 0.13 -0.28 -0.04 2.09 1.91 1iwfA13 GLU 13 HB3 0.01 0.02 0.18 -0.04 1.99 2.16 1iwfA13 GLU 13 HG2 0.01 0.01 0.02 -0.04 2.34 2.34 1iwfA13 GLU 13 HG3 0.01 -0.05 -0.07 -0.04 2.34 2.19 1iwfA13 LEU 14 H 0.03 -0.04 -0.11 -0.55 8.37 7.70 1iwfA13 LEU 14 HA 0.03 0.08 0.35 -0.75 4.35 4.06 1iwfA13 LEU 14 HB2 0.03 -0.04 0.09 -0.04 1.64 1.69 1iwfA13 LEU 14 HB3 0.02 -0.01 0.11 -0.04 1.64 1.72 1iwfA13 LEU 14 HG 0.07 0.05 0.05 -0.04 1.64 1.76 1iwfA13 LEU 14 HD13 0.08 -0.09 0.07 -0.04 0.93 0.96 1iwfA13 LEU 14 HD23 0.04 -0.02 0.08 -0.04 0.89 0.94 1iwfA13 GLY 15 H 0.01 0.01 0.13 -0.55 8.43 8.03 1iwfA13 GLY 15 HA2 0.01 0.12 0.37 -0.51 4.01 4.00 1iwfA13 GLY 15 HA3 0.01 -0.04 0.28 -0.51 4.01 3.75 1iwfA13 PRO 16 HA 0.01 0.11 0.44 -0.51 4.44 4.49 1iwfA13 PRO 16 HB2 0.00 0.03 0.17 -0.04 2.28 2.44 1iwfA13 PRO 16 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 1iwfA13 PRO 16 HG2 0.00 -0.00 0.10 -0.04 2.03 2.10 1iwfA13 PRO 16 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 1iwfA13 PRO 16 HD2 0.00 0.04 0.12 -0.04 3.68 3.81 1iwfA13 PRO 16 HD3 0.01 0.18 0.19 -0.04 3.65 3.98 1iwfA13 GLY 17 H 0.01 0.33 0.06 -0.55 8.43 8.28 1iwfA13 GLY 17 HA2 0.00 0.06 0.38 -0.51 4.01 3.94 1iwfA13 GLY 17 HA3 0.00 -0.03 0.16 -0.51 4.01 3.63 1iwfA13 PRO 18 HA 0.00 0.13 0.47 -0.51 4.44 4.53 1iwfA13 PRO 18 HB2 0.00 0.03 0.06 -0.04 2.28 2.33 1iwfA13 PRO 18 HB3 0.00 0.03 0.09 -0.04 2.02 2.11 1iwfA13 PRO 18 HG2 0.00 0.01 0.16 -0.04 2.03 2.16 1iwfA13 PRO 18 HG3 -0.00 0.05 0.10 -0.04 2.03 2.13 1iwfA13 PRO 18 HD2 0.00 0.11 0.13 -0.04 3.68 3.87 1iwfA13 PRO 18 HD3 0.00 0.15 0.18 -0.04 3.65 3.94 1iwfA13 SER 19 H 0.00 0.17 0.09 -0.55 8.46 8.18 1iwfA13 SER 19 HA 0.00 0.20 0.74 -0.75 4.49 4.68 1iwfA13 SER 19 HB2 0.00 -0.04 0.02 -0.04 3.95 3.89 1iwfA13 SER 19 HB3 0.00 0.01 0.03 -0.04 3.93 3.93 1iwfA13 GLY 20 H 0.01 0.22 0.09 -0.55 8.43 8.20 1iwfA13 GLY 20 HA2 0.00 0.12 0.31 -0.51 4.01 3.93 1iwfA13 GLY 20 HA3 0.00 0.15 0.94 -0.51 4.01 4.60 1iwfA13 ASP 21 H 0.00 0.14 0.11 -0.55 8.40 8.11 1iwfA13 ASP 21 HA 0.01 -0.03 0.29 -0.75 4.63 4.15 1iwfA13 ASP 21 HB2 0.01 -0.05 -0.50 -0.04 2.71 2.13 1iwfA13 ASP 21 HB3 0.02 0.10 0.18 -0.04 2.70 2.96 1iwfA13 MET 22 H 0.01 0.12 -0.30 -0.55 8.47 7.75 1iwfA13 MET 22 HA 0.03 -0.06 0.27 -0.75 4.52 4.00 1iwfA13 MET 22 HB2 0.02 0.13 -0.54 -0.04 2.15 1.72 1iwfA13 MET 22 HB3 0.02 -0.04 -0.08 -0.04 2.03 1.89 1iwfA13 MET 22 HG2 0.03 -0.11 0.09 -0.04 2.63 2.59 1iwfA13 MET 22 HG3 0.03 -0.04 0.29 -0.04 2.56 2.80 1iwfA13 MET 22 HE3 0.02 -0.02 -0.04 -0.04 2.10 2.02 1iwfA13 ALA 23 H 0.02 0.08 0.07 -0.55 8.40 8.03 1iwfA13 ALA 23 HA 0.02 0.00 0.41 -0.75 4.34 4.01 1iwfA13 ALA 23 HB3 0.01 0.06 0.02 -0.04 1.41 1.46 1iwfA13 ALA 24 H 0.02 -0.01 -0.01 -0.55 8.40 7.85 1iwfA13 ALA 24 HA 0.01 0.16 0.46 -0.75 4.34 4.21 1iwfA13 ALA 24 HB3 0.01 -0.01 0.03 -0.04 1.41 1.39 1iwfA13 LYS 25 H 0.00 0.10 0.05 -0.55 8.42 8.01 1iwfA13 LYS 25 HA 0.00 0.21 0.61 -0.75 4.32 4.39 1iwfA13 LYS 25 HB2 0.00 -0.05 0.17 -0.04 1.87 1.95 1iwfA13 LYS 25 HB3 0.00 -0.00 0.26 -0.04 1.79 2.01 1iwfA13 LYS 25 HG2 0.00 0.08 0.00 -0.04 1.46 1.50 1iwfA13 LYS 25 HG3 0.00 -0.02 0.04 -0.04 1.46 1.44 1iwfA13 LYS 25 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 1iwfA13 LYS 25 HD3 0.00 -0.00 0.03 -0.04 1.68 1.67 1iwfA13 LYS 25 HE2 0.00 0.03 -0.01 -0.04 2.99 2.98 1iwfA13 LYS 25 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 1iwfA13 MET 26 H 0.01 0.61 -0.39 -0.55 8.47 8.16 1iwfA13 MET 26 HA 0.01 0.05 0.26 -0.75 4.52 4.09 1iwfA13 MET 26 HB2 0.01 -0.19 0.11 -0.04 2.15 2.05 1iwfA13 MET 26 HB3 0.01 0.24 0.06 -0.04 2.03 2.30 1iwfA13 MET 26 HG2 0.01 0.01 -0.33 -0.04 2.63 2.28 1iwfA13 MET 26 HG3 0.01 -0.07 -0.43 -0.04 2.56 2.03 1iwfA13 MET 26 HE3 0.02 -0.00 -0.16 -0.04 2.10 1.92 1iwfA13 SER 27 H 0.01 0.07 0.02 -0.55 8.46 8.01 1iwfA13 SER 27 HA 0.01 -0.07 0.40 -0.75 4.49 4.07 1iwfA13 SER 27 HB2 0.02 -0.04 0.02 -0.04 3.95 3.91 1iwfA13 SER 27 HB3 0.02 0.03 -0.54 -0.04 3.93 3.40 1iwfA13 LYS 28 H 0.01 0.05 0.11 -0.55 8.42 8.03 1iwfA13 LYS 28 HA 0.01 0.00 0.35 -0.75 4.32 3.92 1iwfA13 LYS 28 HB2 0.01 -0.09 -0.36 -0.04 1.87 1.38 1iwfA13 LYS 28 HB3 0.01 0.13 0.33 -0.04 1.79 2.22 1iwfA13 LYS 28 HG2 0.01 0.03 0.03 -0.04 1.46 1.48 1iwfA13 LYS 28 HG3 0.01 -0.05 0.05 -0.04 1.46 1.43 1iwfA13 LYS 28 HD2 0.01 -0.03 0.00 -0.04 1.69 1.62 1iwfA13 LYS 28 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 1iwfA13 LYS 28 HE2 0.01 0.00 0.01 -0.04 2.99 2.96 1iwfA13 LYS 28 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 1iwfA13 LYS 29 H 0.01 -0.05 -0.02 -0.55 8.42 7.80 1iwfA13 LYS 29 HA 0.01 0.10 0.31 -0.75 4.32 3.99 1iwfA13 LYS 29 HB2 0.01 -0.09 0.07 -0.04 1.87 1.81 1iwfA13 LYS 29 HB3 0.00 0.07 -0.11 -0.04 1.79 1.72 1iwfA13 LYS 29 HG2 0.01 0.05 -0.04 -0.04 1.46 1.43 1iwfA13 LYS 29 HG3 0.01 -0.06 -0.03 -0.04 1.46 1.34 1iwfA13 LYS 29 HD2 0.00 0.09 0.00 -0.04 1.69 1.75 1iwfA13 LYS 29 HD3 0.00 0.01 -0.01 -0.04 1.68 1.65 1iwfA13 LYS 29 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 1iwfA13 LYS 29 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.90 1iwfA13 LYS 30 H 0.00 0.12 0.13 -0.55 8.42 8.12 1iwfA13 LYS 30 HA 0.00 0.19 0.87 -0.75 4.32 4.63 1iwfA13 LYS 30 HB2 0.00 -0.02 -0.11 -0.04 1.87 1.70 1iwfA13 LYS 30 HB3 0.00 0.01 0.04 -0.04 1.79 1.80 1iwfA13 LYS 30 HG2 0.00 0.14 -0.43 -0.04 1.46 1.13 1iwfA13 LYS 30 HG3 0.00 -0.03 -0.02 -0.04 1.46 1.38 1iwfA13 LYS 30 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.59 1iwfA13 LYS 30 HD3 0.00 0.06 -0.05 -0.04 1.68 1.66 1iwfA13 LYS 30 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1iwfA13 LYS 30 HE3 0.00 0.02 -0.03 -0.04 2.99 2.95 1iwfA13 ALA 31 H 0.00 0.14 0.10 -0.55 8.40 8.10 1iwfA13 ALA 31 HA 0.00 0.04 0.52 -0.75 4.34 4.15 1iwfA13 ALA 31 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 1iwfA13 GLY 32 H 0.00 0.14 0.16 -0.55 8.43 8.19 1iwfA13 GLY 32 HA2 0.00 0.21 0.81 -0.51 4.01 4.52 1iwfA13 GLY 32 HA3 0.00 -0.05 0.30 -0.51 4.01 3.76 1iwfA13 ARG 33 H 0.00 0.02 0.05 -0.55 8.46 7.98 1iwfA13 ARG 33 HA 0.00 0.23 0.81 -0.75 4.34 4.63 1iwfA13 ARG 33 HB2 0.00 -0.07 0.04 -0.04 1.90 1.83 1iwfA13 ARG 33 HB3 0.00 0.03 0.01 -0.04 1.80 1.80 1iwfA13 ARG 33 HG2 0.00 0.25 -0.04 -0.04 1.67 1.85 1iwfA13 ARG 33 HG3 0.00 -0.01 -0.10 -0.04 1.67 1.51 1iwfA13 ARG 33 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 1iwfA13 ARG 33 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 1iwfA13 GLY 34 H 0.00 0.09 0.08 -0.55 8.43 8.06 1iwfA13 GLY 34 HA2 0.00 0.16 0.31 -0.51 4.01 3.97 1iwfA13 GLY 34 HA3 0.00 0.05 0.22 -0.51 4.01 3.77