============================================================================= 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 -4.492 13.495 5.992 -99.200 -91.000 TYR 10 0.840 -1.301 7.024 6.427 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iwfA15 MET 1 HA 0.01 -0.03 0.16 -0.75 4.52 3.90 1iwfA15 MET 1 HB2 0.01 -0.02 0.04 -0.04 2.15 2.13 1iwfA15 MET 1 HB3 0.01 0.03 -0.07 -0.04 2.03 1.96 1iwfA15 MET 1 HG2 0.01 -0.00 0.13 -0.04 2.63 2.73 1iwfA15 MET 1 HG3 0.00 -0.01 0.04 -0.04 2.56 2.55 1iwfA15 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 1iwfA15 GLY 2 H 0.01 0.21 -0.05 -0.55 8.43 8.06 1iwfA15 GLY 2 HA2 0.01 -0.05 0.35 -0.51 4.01 3.80 1iwfA15 GLY 2 HA3 0.01 0.14 0.69 -0.51 4.01 4.34 1iwfA15 LYS 3 H 0.02 0.22 0.17 -0.55 8.42 8.28 1iwfA15 LYS 3 HA 0.01 0.16 0.76 -0.75 4.32 4.50 1iwfA15 LYS 3 HB2 0.04 -0.02 -0.00 -0.04 1.87 1.84 1iwfA15 LYS 3 HB3 0.03 0.10 -0.09 -0.04 1.79 1.79 1iwfA15 LYS 3 HG2 0.04 -0.10 0.11 -0.04 1.46 1.46 1iwfA15 LYS 3 HG3 0.07 -0.01 0.00 -0.04 1.46 1.49 1iwfA15 LYS 3 HD2 0.05 0.01 -0.03 -0.04 1.69 1.68 1iwfA15 LYS 3 HD3 0.03 0.04 -0.08 -0.04 1.68 1.63 1iwfA15 LYS 3 HE2 0.03 0.02 -0.00 -0.04 2.99 3.00 1iwfA15 LYS 3 HE3 0.05 -0.02 0.01 -0.04 2.99 2.98 1iwfA15 ALA 4 H 0.00 0.20 0.01 -0.55 8.40 8.06 1iwfA15 ALA 4 HA -0.01 0.19 0.86 -0.75 4.34 4.63 1iwfA15 ALA 4 HB3 -0.01 0.01 0.09 -0.04 1.41 1.45 1iwfA15 GLU 5 H -0.03 0.26 -0.06 -0.55 8.60 8.22 1iwfA15 GLU 5 HA -0.07 0.12 0.76 -0.75 4.29 4.35 1iwfA15 GLU 5 HB2 -0.01 -0.10 -0.19 -0.04 2.09 1.74 1iwfA15 GLU 5 HB3 -0.03 0.09 -0.10 -0.04 1.99 1.91 1iwfA15 GLU 5 HG2 -0.04 0.05 0.18 -0.04 2.34 2.49 1iwfA15 GLU 5 HG3 -0.02 -0.02 -0.01 -0.04 2.34 2.25 1iwfA15 ASN 6 H -0.15 0.14 0.11 -0.55 8.53 8.09 1iwfA15 ASN 6 HA -0.65 0.04 0.50 -0.75 4.76 3.89 1iwfA15 ASN 6 HB2 -0.24 -0.09 0.07 -0.04 2.88 2.58 1iwfA15 ASN 6 HB3 -0.19 0.04 0.11 -0.04 2.79 2.71 1iwfA15 ASN 6 HD21 -0.09 -0.03 -0.08 -0.04 7.03 6.79 1iwfA15 ASN 6 HD22 -0.07 0.06 -0.08 -0.04 7.74 7.61 1iwfA15 TYR 7 H -1.17 0.05 0.21 -0.55 8.29 6.83 1iwfA15 TYR 7 HA -0.06 0.26 0.70 -0.75 4.56 4.70 1iwfA15 TYR 7 HB2 -0.22 -0.20 0.01 -0.04 3.06 2.61 1iwfA15 TYR 7 HB3 -0.10 0.10 0.08 -0.04 2.98 3.02 1iwfA15 TYR 7 HD2 -0.13 -0.03 0.03 -0.04 7.15 6.97 1iwfA15 TYR 7 HE2 -0.04 0.03 0.03 -0.04 6.85 6.83 1iwfA15 GLU 8 H -0.11 -0.02 0.06 -0.55 8.60 7.99 1iwfA15 GLU 8 HA -0.04 -0.02 0.27 -0.75 4.29 3.74 1iwfA15 GLU 8 HB2 -0.04 0.01 -0.56 -0.04 2.09 1.45 1iwfA15 GLU 8 HB3 -0.02 0.10 0.17 -0.04 1.99 2.19 1iwfA15 GLU 8 HG2 -0.02 0.03 0.06 -0.04 2.34 2.37 1iwfA15 GLU 8 HG3 -0.05 -0.06 -0.02 -0.04 2.34 2.17 1iwfA15 LEU 9 H -0.10 -0.08 -0.40 -0.55 8.37 7.25 1iwfA15 LEU 9 HA -0.03 0.25 0.55 -0.75 4.35 4.37 1iwfA15 LEU 9 HB2 -0.24 0.00 0.02 -0.04 1.64 1.38 1iwfA15 LEU 9 HB3 -0.93 -0.14 0.12 -0.04 1.64 0.65 1iwfA15 LEU 9 HG 0.07 -0.00 -0.01 -0.04 1.64 1.65 1iwfA15 LEU 9 HD13 0.17 0.02 -0.16 -0.04 0.93 0.92 1iwfA15 LEU 9 HD23 0.01 0.03 -0.02 -0.04 0.89 0.87 1iwfA15 TYR 10 H -0.86 0.08 0.04 -0.55 8.29 7.00 1iwfA15 TYR 10 HA 0.02 0.21 0.49 -0.75 4.56 4.53 1iwfA15 TYR 10 HB2 0.03 0.00 0.00 -0.04 3.06 3.05 1iwfA15 TYR 10 HB3 0.02 0.07 0.13 -0.04 2.98 3.15 1iwfA15 TYR 10 HD2 0.02 0.05 -0.10 -0.04 7.15 7.08 1iwfA15 TYR 10 HE2 -0.04 0.04 -0.01 -0.04 6.85 6.81 1iwfA15 GLN 11 H -0.00 -0.02 -1.07 -0.55 8.47 6.83 1iwfA15 GLN 11 HA 0.05 0.13 0.50 -0.75 4.36 4.29 1iwfA15 GLN 11 HB2 -0.01 -0.19 -0.02 -0.04 2.15 1.90 1iwfA15 GLN 11 HB3 -0.00 0.09 0.09 -0.04 2.02 2.16 1iwfA15 GLN 11 HG2 0.02 0.04 0.06 -0.04 2.40 2.48 1iwfA15 GLN 11 HG3 0.02 -0.01 -0.00 -0.04 2.39 2.35 1iwfA15 GLN 11 HE21 -0.02 -0.02 0.01 -0.04 6.97 6.90 1iwfA15 GLN 11 HE22 -0.04 0.02 0.02 -0.04 7.69 7.65 1iwfA15 VAL 12 H 0.07 0.30 -1.06 -0.55 8.24 6.99 1iwfA15 VAL 12 HA 0.02 0.14 0.86 -0.75 4.13 4.39 1iwfA15 VAL 12 HB 0.03 0.09 -0.08 -0.04 2.12 2.12 1iwfA15 VAL 12 HG13 0.07 -0.02 0.03 -0.04 0.97 1.00 1iwfA15 VAL 12 HG23 0.02 -0.01 -0.10 -0.04 0.95 0.83 1iwfA15 GLU 13 H 0.02 0.16 -0.01 -0.55 8.60 8.22 1iwfA15 GLU 13 HA 0.02 -0.02 0.33 -0.75 4.29 3.86 1iwfA15 GLU 13 HB2 0.02 -0.07 -0.31 -0.04 2.09 1.68 1iwfA15 GLU 13 HB3 0.02 0.07 0.24 -0.04 1.99 2.27 1iwfA15 GLU 13 HG2 0.01 0.01 0.08 -0.04 2.34 2.40 1iwfA15 GLU 13 HG3 0.01 -0.04 0.03 -0.04 2.34 2.29 1iwfA15 LEU 14 H 0.03 -0.07 -0.27 -0.55 8.37 7.51 1iwfA15 LEU 14 HA 0.04 0.08 0.26 -0.75 4.35 3.97 1iwfA15 LEU 14 HB2 0.03 -0.07 0.03 -0.04 1.64 1.59 1iwfA15 LEU 14 HB3 0.03 -0.01 -0.04 -0.04 1.64 1.58 1iwfA15 LEU 14 HG 0.07 0.25 0.11 -0.04 1.64 2.03 1iwfA15 LEU 14 HD13 0.06 -0.03 -0.02 -0.04 0.93 0.90 1iwfA15 LEU 14 HD23 0.05 -0.06 0.06 -0.04 0.89 0.90 1iwfA15 GLY 15 H 0.02 0.06 0.00 -0.55 8.43 7.97 1iwfA15 GLY 15 HA2 0.01 0.13 0.46 -0.51 4.01 4.09 1iwfA15 GLY 15 HA3 0.01 0.03 0.33 -0.51 4.01 3.88 1iwfA15 PRO 16 HA 0.00 0.05 0.48 -0.51 4.44 4.45 1iwfA15 PRO 16 HB2 0.00 0.07 0.20 -0.04 2.28 2.51 1iwfA15 PRO 16 HB3 0.01 -0.03 0.09 -0.04 2.02 2.05 1iwfA15 PRO 16 HG2 0.01 0.08 0.06 -0.04 2.03 2.14 1iwfA15 PRO 16 HG3 0.01 -0.00 0.03 -0.04 2.03 2.02 1iwfA15 PRO 16 HD2 0.01 0.18 0.00 -0.04 3.68 3.83 1iwfA15 PRO 16 HD3 0.01 0.06 -0.06 -0.04 3.65 3.63 1iwfA15 GLY 17 H -0.00 0.35 0.11 -0.55 8.43 8.35 1iwfA15 GLY 17 HA2 -0.00 0.21 0.38 -0.51 4.01 4.09 1iwfA15 GLY 17 HA3 -0.00 0.12 0.72 -0.51 4.01 4.34 1iwfA15 PRO 18 HA 0.00 0.13 0.44 -0.51 4.44 4.51 1iwfA15 PRO 18 HB2 0.00 0.01 0.11 -0.04 2.28 2.36 1iwfA15 PRO 18 HB3 0.00 0.08 0.09 -0.04 2.02 2.15 1iwfA15 PRO 18 HG2 -0.00 -0.14 0.21 -0.04 2.03 2.05 1iwfA15 PRO 18 HG3 0.00 0.11 0.14 -0.04 2.03 2.24 1iwfA15 PRO 18 HD2 -0.00 0.27 0.29 -0.04 3.68 4.20 1iwfA15 PRO 18 HD3 -0.00 0.11 0.23 -0.04 3.65 3.95 1iwfA15 SER 19 H -0.00 0.04 0.18 -0.55 8.46 8.13 1iwfA15 SER 19 HA 0.00 0.25 0.89 -0.75 4.49 4.87 1iwfA15 SER 19 HB2 -0.00 -0.02 -0.03 -0.04 3.95 3.87 1iwfA15 SER 19 HB3 0.00 0.02 0.08 -0.04 3.93 3.99 1iwfA15 GLY 20 H -0.00 0.01 0.12 -0.55 8.43 8.01 1iwfA15 GLY 20 HA2 -0.00 0.18 0.64 -0.51 4.01 4.32 1iwfA15 GLY 20 HA3 -0.00 -0.04 0.29 -0.51 4.01 3.75 1iwfA15 ASP 21 H -0.00 0.07 0.08 -0.55 8.40 8.00 1iwfA15 ASP 21 HA -0.01 -0.06 0.38 -0.75 4.63 4.20 1iwfA15 ASP 21 HB2 -0.01 0.20 0.13 -0.04 2.71 2.99 1iwfA15 ASP 21 HB3 -0.01 -0.03 0.07 -0.04 2.70 2.69 1iwfA15 MET 22 H -0.01 0.02 -0.00 -0.55 8.47 7.93 1iwfA15 MET 22 HA -0.00 0.18 0.39 -0.75 4.52 4.33 1iwfA15 MET 22 HB2 -0.00 0.02 -0.06 -0.04 2.15 2.07 1iwfA15 MET 22 HB3 -0.00 0.24 0.02 -0.04 2.03 2.25 1iwfA15 MET 22 HG2 -0.00 0.10 -0.45 -0.04 2.63 2.23 1iwfA15 MET 22 HG3 -0.00 -0.23 -0.17 -0.04 2.56 2.12 1iwfA15 MET 22 HE3 -0.00 0.03 -0.09 -0.04 2.10 2.00 1iwfA15 ALA 23 H -0.00 0.11 -0.05 -0.55 8.40 7.92 1iwfA15 ALA 23 HA -0.00 0.08 0.40 -0.75 4.34 4.06 1iwfA15 ALA 23 HB3 -0.00 0.04 0.04 -0.04 1.41 1.45 1iwfA15 ALA 24 H -0.00 0.20 0.01 -0.55 8.40 8.06 1iwfA15 ALA 24 HA -0.00 0.17 0.95 -0.75 4.34 4.70 1iwfA15 ALA 24 HB3 -0.00 0.01 0.04 -0.04 1.41 1.41 1iwfA15 LYS 25 H -0.00 0.15 0.06 -0.55 8.42 8.08 1iwfA15 LYS 25 HA -0.00 -0.02 0.36 -0.75 4.32 3.90 1iwfA15 LYS 25 HB2 -0.00 -0.05 -0.13 -0.04 1.87 1.64 1iwfA15 LYS 25 HB3 -0.01 0.27 0.32 -0.04 1.79 2.33 1iwfA15 LYS 25 HG2 -0.00 -0.01 -0.07 -0.04 1.46 1.33 1iwfA15 LYS 25 HG3 -0.00 -0.02 0.01 -0.04 1.46 1.41 1iwfA15 LYS 25 HD2 -0.01 0.06 0.15 -0.04 1.69 1.85 1iwfA15 LYS 25 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.61 1iwfA15 LYS 25 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.93 1iwfA15 LYS 25 HE3 -0.01 0.00 0.03 -0.04 2.99 2.97 1iwfA15 MET 26 H -0.00 -0.02 0.06 -0.55 8.47 7.96 1iwfA15 MET 26 HA -0.01 0.17 0.64 -0.75 4.52 4.58 1iwfA15 MET 26 HB2 -0.01 0.09 -0.28 -0.04 2.15 1.91 1iwfA15 MET 26 HB3 -0.00 -0.04 -0.08 -0.04 2.03 1.86 1iwfA15 MET 26 HG2 -0.01 -0.01 -0.15 -0.04 2.63 2.43 1iwfA15 MET 26 HG3 -0.01 -0.00 -0.03 -0.04 2.56 2.48 1iwfA15 MET 26 HE3 -0.01 -0.02 -0.07 -0.04 2.10 1.96 1iwfA15 SER 27 H -0.00 0.12 0.20 -0.55 8.46 8.22 1iwfA15 SER 27 HA -0.00 0.06 0.36 -0.75 4.49 4.16 1iwfA15 SER 27 HB2 -0.00 -0.04 0.06 -0.04 3.95 3.92 1iwfA15 SER 27 HB3 -0.00 0.33 0.14 -0.04 3.93 4.36 1iwfA15 LYS 28 H -0.00 0.22 0.10 -0.55 8.42 8.19 1iwfA15 LYS 28 HA -0.00 0.17 0.94 -0.75 4.32 4.68 1iwfA15 LYS 28 HB2 -0.00 -0.07 -0.03 -0.04 1.87 1.73 1iwfA15 LYS 28 HB3 -0.00 0.02 0.06 -0.04 1.79 1.83 1iwfA15 LYS 28 HG2 -0.00 0.00 -0.00 -0.04 1.46 1.42 1iwfA15 LYS 28 HG3 -0.00 0.06 0.13 -0.04 1.46 1.61 1iwfA15 LYS 28 HD2 -0.00 0.05 0.01 -0.04 1.69 1.70 1iwfA15 LYS 28 HD3 -0.00 -0.08 -0.12 -0.04 1.68 1.43 1iwfA15 LYS 28 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 1iwfA15 LYS 28 HE3 -0.00 0.03 0.01 -0.04 2.99 2.99 1iwfA15 LYS 29 H -0.00 0.26 0.17 -0.55 8.42 8.30 1iwfA15 LYS 29 HA 0.00 0.19 0.79 -0.75 4.32 4.54 1iwfA15 LYS 29 HB2 0.00 -0.02 0.05 -0.04 1.87 1.86 1iwfA15 LYS 29 HB3 0.00 0.04 -0.18 -0.04 1.79 1.62 1iwfA15 LYS 29 HG2 0.00 -0.02 -0.04 -0.04 1.46 1.37 1iwfA15 LYS 29 HG3 0.00 -0.12 -0.20 -0.04 1.46 1.10 1iwfA15 LYS 29 HD2 0.00 0.01 -0.07 -0.04 1.69 1.60 1iwfA15 LYS 29 HD3 0.00 0.01 -0.10 -0.04 1.68 1.56 1iwfA15 LYS 29 HE2 0.00 0.03 -0.06 -0.04 2.99 2.92 1iwfA15 LYS 29 HE3 0.00 -0.04 -0.05 -0.04 2.99 2.87 1iwfA15 LYS 30 H 0.00 0.16 0.05 -0.55 8.42 8.07 1iwfA15 LYS 30 HA 0.00 0.24 0.86 -0.75 4.32 4.67 1iwfA15 LYS 30 HB2 0.00 -0.03 0.19 -0.04 1.87 1.99 1iwfA15 LYS 30 HB3 0.00 0.06 0.14 -0.04 1.79 1.95 1iwfA15 LYS 30 HG2 0.00 -0.09 -0.34 -0.04 1.46 0.99 1iwfA15 LYS 30 HG3 0.00 -0.00 -0.01 -0.04 1.46 1.41 1iwfA15 LYS 30 HD2 0.00 0.03 -0.00 -0.04 1.69 1.68 1iwfA15 LYS 30 HD3 0.00 0.02 -0.07 -0.04 1.68 1.59 1iwfA15 LYS 30 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 1iwfA15 LYS 30 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1iwfA15 ALA 31 H 0.00 0.15 -0.31 -0.55 8.40 7.69 1iwfA15 ALA 31 HA 0.00 0.09 0.61 -0.75 4.34 4.29 1iwfA15 ALA 31 HB3 0.00 -0.01 0.02 -0.04 1.41 1.38 1iwfA15 GLY 32 H 0.00 0.03 0.10 -0.55 8.43 8.02 1iwfA15 GLY 32 HA2 0.00 -0.06 0.38 -0.51 4.01 3.82 1iwfA15 GLY 32 HA3 0.00 0.20 0.63 -0.51 4.01 4.33 1iwfA15 ARG 33 H 0.00 0.07 0.14 -0.55 8.46 8.13 1iwfA15 ARG 33 HA 0.00 0.16 0.72 -0.75 4.34 4.47 1iwfA15 ARG 33 HB2 0.00 0.09 0.03 -0.04 1.90 1.98 1iwfA15 ARG 33 HB3 0.00 -0.01 0.05 -0.04 1.80 1.80 1iwfA15 ARG 33 HG2 0.00 -0.05 0.10 -0.04 1.67 1.68 1iwfA15 ARG 33 HG3 0.00 -0.00 0.07 -0.04 1.67 1.70 1iwfA15 ARG 33 HD2 0.00 0.01 -0.05 -0.04 3.22 3.13 1iwfA15 ARG 33 HD3 0.00 0.03 -0.02 -0.04 3.22 3.19 1iwfA15 GLY 34 H 0.00 0.13 0.05 -0.55 8.43 8.06 1iwfA15 GLY 34 HA2 0.00 0.25 0.60 -0.51 4.01 4.35 1iwfA15 GLY 34 HA3 0.00 0.05 0.16 -0.51 4.01 3.71