============================================================================= 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 -7.871 15.247 3.659 -99.200 -91.000 TYR 10 0.840 -4.114 3.944 6.875 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iwfA8 MET 1 HA 0.01 -0.03 0.14 -0.75 4.52 3.89 1iwfA8 MET 1 HB2 0.01 -0.01 0.13 -0.04 2.15 2.24 1iwfA8 MET 1 HB3 0.01 -0.01 0.07 -0.04 2.03 2.05 1iwfA8 MET 1 HG2 0.01 -0.01 0.00 -0.04 2.63 2.59 1iwfA8 MET 1 HG3 0.01 -0.00 -0.12 -0.04 2.56 2.41 1iwfA8 MET 1 HE3 0.00 -0.00 -0.03 -0.04 2.10 2.03 1iwfA8 GLY 2 H 0.02 0.25 0.11 -0.55 8.43 8.25 1iwfA8 GLY 2 HA2 0.01 -0.01 0.28 -0.51 4.01 3.78 1iwfA8 GLY 2 HA3 0.01 0.10 0.66 -0.51 4.01 4.27 1iwfA8 LYS 3 H 0.01 0.27 0.18 -0.55 8.42 8.32 1iwfA8 LYS 3 HA 0.03 0.13 0.69 -0.75 4.32 4.42 1iwfA8 LYS 3 HB2 0.01 -0.03 -0.12 -0.04 1.87 1.70 1iwfA8 LYS 3 HB3 0.01 -0.03 -0.09 -0.04 1.79 1.64 1iwfA8 LYS 3 HG2 0.04 -0.05 0.13 -0.04 1.46 1.55 1iwfA8 LYS 3 HG3 0.02 0.14 -0.05 -0.04 1.46 1.54 1iwfA8 LYS 3 HD2 0.02 0.02 -0.02 -0.04 1.69 1.66 1iwfA8 LYS 3 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.59 1iwfA8 LYS 3 HE2 0.02 0.01 -0.01 -0.04 2.99 2.98 1iwfA8 LYS 3 HE3 0.04 -0.05 -0.03 -0.04 2.99 2.91 1iwfA8 ALA 4 H 0.03 0.19 0.07 -0.55 8.40 8.15 1iwfA8 ALA 4 HA -0.03 0.16 0.76 -0.75 4.34 4.48 1iwfA8 ALA 4 HB3 -0.05 0.02 -0.04 -0.04 1.41 1.30 1iwfA8 GLU 5 H -0.04 0.22 0.02 -0.55 8.60 8.25 1iwfA8 GLU 5 HA -0.05 -0.00 0.51 -0.75 4.29 4.00 1iwfA8 GLU 5 HB2 -0.03 0.04 0.20 -0.04 2.09 2.25 1iwfA8 GLU 5 HB3 -0.02 0.06 0.06 -0.04 1.99 2.04 1iwfA8 GLU 5 HG2 -0.01 -0.10 -0.06 -0.04 2.34 2.13 1iwfA8 GLU 5 HG3 -0.01 0.04 0.03 -0.04 2.34 2.36 1iwfA8 ASN 6 H -0.39 0.25 0.25 -0.55 8.53 8.10 1iwfA8 ASN 6 HA -0.18 0.25 0.85 -0.75 4.76 4.92 1iwfA8 ASN 6 HB2 -0.36 -0.02 -0.12 -0.04 2.88 2.34 1iwfA8 ASN 6 HB3 -0.97 -0.05 0.04 -0.04 2.79 1.77 1iwfA8 ASN 6 HD21 -0.12 0.04 -0.02 -0.04 7.03 6.88 1iwfA8 ASN 6 HD22 -0.08 -0.01 -0.00 -0.04 7.74 7.61 1iwfA8 TYR 7 H -0.92 -0.02 0.16 -0.55 8.29 6.96 1iwfA8 TYR 7 HA 0.01 0.18 0.56 -0.75 4.56 4.56 1iwfA8 TYR 7 HB2 0.03 -0.13 0.12 -0.04 3.06 3.03 1iwfA8 TYR 7 HB3 0.02 0.04 0.05 -0.04 2.98 3.05 1iwfA8 TYR 7 HD2 0.01 -0.00 0.07 -0.04 7.15 7.18 1iwfA8 TYR 7 HE2 0.01 0.04 0.05 -0.04 6.85 6.90 1iwfA8 GLU 8 H 0.25 -0.01 0.05 -0.55 8.60 8.34 1iwfA8 GLU 8 HA 0.10 -0.03 0.26 -0.75 4.29 3.88 1iwfA8 GLU 8 HB2 0.03 0.15 -0.51 -0.04 2.09 1.72 1iwfA8 GLU 8 HB3 0.04 0.07 0.10 -0.04 1.99 2.16 1iwfA8 GLU 8 HG2 0.05 -0.05 0.00 -0.04 2.34 2.31 1iwfA8 GLU 8 HG3 0.01 -0.08 -0.21 -0.04 2.34 2.02 1iwfA8 LEU 9 H 0.15 -0.06 -0.14 -0.55 8.37 7.78 1iwfA8 LEU 9 HA 0.10 0.34 0.66 -0.75 4.35 4.69 1iwfA8 LEU 9 HB2 0.10 0.01 -0.01 -0.04 1.64 1.70 1iwfA8 LEU 9 HB3 0.20 -0.14 0.16 -0.04 1.64 1.83 1iwfA8 LEU 9 HG 0.04 0.14 0.08 -0.04 1.64 1.86 1iwfA8 LEU 9 HD13 0.02 0.02 -0.02 -0.04 0.93 0.90 1iwfA8 LEU 9 HD23 -0.18 -0.01 0.06 -0.04 0.89 0.71 1iwfA8 TYR 10 H 0.30 0.14 0.10 -0.55 8.29 8.29 1iwfA8 TYR 10 HA 0.01 0.21 0.40 -0.75 4.56 4.42 1iwfA8 TYR 10 HB2 0.01 0.08 0.12 -0.04 3.06 3.23 1iwfA8 TYR 10 HB3 0.01 -0.00 0.11 -0.04 2.98 3.06 1iwfA8 TYR 10 HD2 0.01 -0.14 -0.02 -0.04 7.15 6.96 1iwfA8 TYR 10 HE2 -0.00 0.01 -0.05 -0.04 6.85 6.77 1iwfA8 GLN 11 H 0.30 -0.06 -0.84 -0.55 8.47 7.32 1iwfA8 GLN 11 HA -0.29 0.16 0.57 -0.75 4.36 4.04 1iwfA8 GLN 11 HB2 0.09 -0.05 0.02 -0.04 2.15 2.17 1iwfA8 GLN 11 HB3 0.05 -0.03 0.08 -0.04 2.02 2.08 1iwfA8 GLN 11 HG2 -0.09 0.01 0.12 -0.04 2.40 2.40 1iwfA8 GLN 11 HG3 -0.14 0.02 0.03 -0.04 2.39 2.26 1iwfA8 GLN 11 HE21 0.03 -0.01 0.10 -0.04 6.97 7.04 1iwfA8 GLN 11 HE22 0.03 0.02 0.05 -0.04 7.69 7.74 1iwfA8 VAL 12 H -0.00 0.27 -1.10 -0.55 8.24 6.86 1iwfA8 VAL 12 HA 0.01 0.08 0.72 -0.75 4.13 4.19 1iwfA8 VAL 12 HB 0.04 -0.02 -0.11 -0.04 2.12 1.99 1iwfA8 VAL 12 HG13 0.04 0.01 0.00 -0.04 0.97 0.98 1iwfA8 VAL 12 HG23 0.02 -0.00 -0.06 -0.04 0.95 0.86 1iwfA8 GLU 13 H -0.02 0.18 -0.16 -0.55 8.60 8.06 1iwfA8 GLU 13 HA -0.03 -0.05 0.32 -0.75 4.29 3.79 1iwfA8 GLU 13 HB2 -0.01 -0.11 -0.36 -0.04 2.09 1.57 1iwfA8 GLU 13 HB3 -0.01 0.11 0.30 -0.04 1.99 2.35 1iwfA8 GLU 13 HG2 -0.01 -0.06 0.06 -0.04 2.34 2.28 1iwfA8 GLU 13 HG3 -0.01 -0.05 0.01 -0.04 2.34 2.26 1iwfA8 LEU 14 H -0.07 -0.07 -0.12 -0.55 8.37 7.56 1iwfA8 LEU 14 HA -0.05 0.10 0.22 -0.75 4.35 3.86 1iwfA8 LEU 14 HB2 -0.10 -0.08 0.06 -0.04 1.64 1.48 1iwfA8 LEU 14 HB3 -0.06 0.00 0.00 -0.04 1.64 1.54 1iwfA8 LEU 14 HG -0.18 0.24 0.10 -0.04 1.64 1.76 1iwfA8 LEU 14 HD13 -0.29 -0.04 -0.00 -0.04 0.93 0.56 1iwfA8 LEU 14 HD23 -0.05 -0.00 0.02 -0.04 0.89 0.82 1iwfA8 GLY 15 H -0.03 0.07 -0.02 -0.55 8.43 7.91 1iwfA8 GLY 15 HA2 -0.02 0.10 0.41 -0.51 4.01 3.99 1iwfA8 GLY 15 HA3 -0.01 0.04 0.31 -0.51 4.01 3.84 1iwfA8 PRO 16 HA -0.00 0.10 0.57 -0.51 4.44 4.60 1iwfA8 PRO 16 HB2 -0.01 0.11 0.21 -0.04 2.28 2.55 1iwfA8 PRO 16 HB3 -0.01 -0.02 0.15 -0.04 2.02 2.10 1iwfA8 PRO 16 HG2 -0.01 0.04 0.10 -0.04 2.03 2.12 1iwfA8 PRO 16 HG3 -0.02 -0.04 0.06 -0.04 2.03 1.99 1iwfA8 PRO 16 HD2 -0.01 0.15 0.03 -0.04 3.68 3.82 1iwfA8 PRO 16 HD3 -0.02 0.03 -0.02 -0.04 3.65 3.60 1iwfA8 GLY 17 H 0.00 0.22 0.19 -0.55 8.43 8.30 1iwfA8 GLY 17 HA2 0.00 -0.05 0.32 -0.51 4.01 3.77 1iwfA8 GLY 17 HA3 -0.00 0.13 0.73 -0.51 4.01 4.36 1iwfA8 PRO 18 HA -0.00 0.11 0.43 -0.51 4.44 4.47 1iwfA8 PRO 18 HB2 0.00 -0.01 0.04 -0.04 2.28 2.27 1iwfA8 PRO 18 HB3 0.00 0.07 0.08 -0.04 2.02 2.12 1iwfA8 PRO 18 HG2 0.00 -0.07 0.17 -0.04 2.03 2.09 1iwfA8 PRO 18 HG3 0.00 0.09 0.13 -0.04 2.03 2.21 1iwfA8 PRO 18 HD2 0.00 0.12 0.21 -0.04 3.68 3.97 1iwfA8 PRO 18 HD3 0.00 0.08 0.26 -0.04 3.65 3.95 1iwfA8 SER 19 H 0.00 0.07 0.07 -0.55 8.46 8.06 1iwfA8 SER 19 HA 0.00 -0.00 0.52 -0.75 4.49 4.25 1iwfA8 SER 19 HB2 0.00 -0.01 0.09 -0.04 3.95 3.99 1iwfA8 SER 19 HB3 0.00 -0.01 0.17 -0.04 3.93 4.05 1iwfA8 GLY 20 H 0.00 0.08 0.18 -0.55 8.43 8.15 1iwfA8 GLY 20 HA2 0.00 -0.01 0.32 -0.51 4.01 3.81 1iwfA8 GLY 20 HA3 0.00 -0.00 0.32 -0.51 4.01 3.82 1iwfA8 ASP 21 H 0.00 0.07 -0.00 -0.55 8.40 7.93 1iwfA8 ASP 21 HA -0.00 0.35 0.76 -0.75 4.63 4.99 1iwfA8 ASP 21 HB2 -0.00 -0.03 -0.08 -0.04 2.71 2.55 1iwfA8 ASP 21 HB3 -0.00 -0.06 0.20 -0.04 2.70 2.80 1iwfA8 MET 22 H 0.00 0.30 -0.28 -0.55 8.47 7.94 1iwfA8 MET 22 HA 0.00 0.19 0.87 -0.75 4.52 4.82 1iwfA8 MET 22 HB2 0.00 -0.06 -0.07 -0.04 2.15 1.98 1iwfA8 MET 22 HB3 0.00 0.03 0.16 -0.04 2.03 2.18 1iwfA8 MET 22 HG2 0.00 0.02 0.07 -0.04 2.63 2.67 1iwfA8 MET 22 HG3 0.00 -0.01 0.03 -0.04 2.56 2.53 1iwfA8 MET 22 HE3 0.00 -0.01 -0.06 -0.04 2.10 2.00 1iwfA8 ALA 23 H 0.00 0.20 -0.37 -0.55 8.40 7.68 1iwfA8 ALA 23 HA 0.00 -0.04 0.32 -0.75 4.34 3.87 1iwfA8 ALA 23 HB3 0.00 0.03 -0.02 -0.04 1.41 1.38 1iwfA8 ALA 24 H 0.00 0.09 0.04 -0.55 8.40 7.99 1iwfA8 ALA 24 HA -0.00 0.15 0.30 -0.75 4.34 4.03 1iwfA8 ALA 24 HB3 0.00 -0.01 0.05 -0.04 1.41 1.41 1iwfA8 LYS 25 H 0.00 -0.04 -0.15 -0.55 8.42 7.68 1iwfA8 LYS 25 HA 0.01 -0.04 0.30 -0.75 4.32 3.84 1iwfA8 LYS 25 HB2 0.00 -0.00 -0.37 -0.04 1.87 1.46 1iwfA8 LYS 25 HB3 0.01 0.10 0.19 -0.04 1.79 2.05 1iwfA8 LYS 25 HG2 0.01 0.04 -0.06 -0.04 1.46 1.41 1iwfA8 LYS 25 HG3 0.01 -0.06 -0.02 -0.04 1.46 1.35 1iwfA8 LYS 25 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 1iwfA8 LYS 25 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 1iwfA8 LYS 25 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 1iwfA8 LYS 25 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.88 1iwfA8 MET 26 H 0.00 0.05 0.04 -0.55 8.47 8.02 1iwfA8 MET 26 HA 0.01 0.24 0.85 -0.75 4.52 4.86 1iwfA8 MET 26 HB2 0.00 -0.09 -0.07 -0.04 2.15 1.95 1iwfA8 MET 26 HB3 0.00 -0.08 0.06 -0.04 2.03 1.97 1iwfA8 MET 26 HG2 -0.00 0.30 -0.18 -0.04 2.63 2.71 1iwfA8 MET 26 HG3 -0.00 -0.09 -0.40 -0.04 2.56 2.03 1iwfA8 MET 26 HE3 -0.01 0.03 0.00 -0.04 2.10 2.08 1iwfA8 SER 27 H 0.01 0.07 0.12 -0.55 8.46 8.12 1iwfA8 SER 27 HA 0.01 -0.01 0.36 -0.75 4.49 4.10 1iwfA8 SER 27 HB2 0.01 -0.08 -0.38 -0.04 3.95 3.46 1iwfA8 SER 27 HB3 0.01 0.13 0.18 -0.04 3.93 4.21 1iwfA8 LYS 28 H 0.01 0.00 0.12 -0.55 8.42 8.00 1iwfA8 LYS 28 HA 0.01 -0.05 0.38 -0.75 4.32 3.91 1iwfA8 LYS 28 HB2 0.02 0.30 0.08 -0.04 1.87 2.22 1iwfA8 LYS 28 HB3 0.01 -0.04 0.11 -0.04 1.79 1.83 1iwfA8 LYS 28 HG2 0.01 -0.14 -0.16 -0.04 1.46 1.13 1iwfA8 LYS 28 HG3 0.01 0.16 -0.30 -0.04 1.46 1.29 1iwfA8 LYS 28 HD2 0.01 -0.04 0.02 -0.04 1.69 1.64 1iwfA8 LYS 28 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.60 1iwfA8 LYS 28 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.90 1iwfA8 LYS 28 HE3 0.01 0.07 -0.05 -0.04 2.99 2.98 1iwfA8 LYS 29 H 0.01 0.15 0.17 -0.55 8.42 8.21 1iwfA8 LYS 29 HA 0.04 0.23 0.79 -0.75 4.32 4.63 1iwfA8 LYS 29 HB2 0.01 -0.08 0.07 -0.04 1.87 1.82 1iwfA8 LYS 29 HB3 0.02 0.03 -0.14 -0.04 1.79 1.65 1iwfA8 LYS 29 HG2 0.00 0.00 -0.02 -0.04 1.46 1.41 1iwfA8 LYS 29 HG3 0.01 0.01 0.02 -0.04 1.46 1.46 1iwfA8 LYS 29 HD2 -0.01 -0.10 -0.19 -0.04 1.69 1.35 1iwfA8 LYS 29 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.60 1iwfA8 LYS 29 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 1iwfA8 LYS 29 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.90 1iwfA8 LYS 30 H 0.01 0.10 -0.02 -0.55 8.42 7.96 1iwfA8 LYS 30 HA -0.00 0.08 0.41 -0.75 4.32 4.06 1iwfA8 LYS 30 HB2 0.02 -0.03 -0.37 -0.04 1.87 1.45 1iwfA8 LYS 30 HB3 0.01 0.01 0.11 -0.04 1.79 1.88 1iwfA8 LYS 30 HG2 0.01 -0.03 0.03 -0.04 1.46 1.42 1iwfA8 LYS 30 HG3 0.01 0.08 0.29 -0.04 1.46 1.79 1iwfA8 LYS 30 HD2 0.01 0.02 0.00 -0.04 1.69 1.69 1iwfA8 LYS 30 HD3 0.02 -0.03 -0.16 -0.04 1.68 1.46 1iwfA8 LYS 30 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.92 1iwfA8 LYS 30 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1iwfA8 ALA 31 H -0.02 0.08 0.08 -0.55 8.40 7.99 1iwfA8 ALA 31 HA -0.06 -0.01 0.40 -0.75 4.34 3.93 1iwfA8 ALA 31 HB3 -0.06 0.00 0.11 -0.04 1.41 1.42 1iwfA8 GLY 32 H -0.02 0.11 0.09 -0.55 8.43 8.06 1iwfA8 GLY 32 HA2 -0.01 0.12 0.67 -0.51 4.01 4.28 1iwfA8 GLY 32 HA3 -0.00 0.08 0.31 -0.51 4.01 3.90 1iwfA8 ARG 33 H -0.01 0.10 -0.01 -0.55 8.46 7.98 1iwfA8 ARG 33 HA -0.00 0.07 0.45 -0.75 4.34 4.10 1iwfA8 ARG 33 HB2 -0.01 -0.06 0.14 -0.04 1.90 1.93 1iwfA8 ARG 33 HB3 -0.00 0.05 0.01 -0.04 1.80 1.82 1iwfA8 ARG 33 HG2 -0.02 0.01 0.04 -0.04 1.67 1.66 1iwfA8 ARG 33 HG3 -0.02 -0.05 0.05 -0.04 1.67 1.60 1iwfA8 ARG 33 HD2 -0.01 0.01 0.01 -0.04 3.22 3.20 1iwfA8 ARG 33 HD3 -0.01 0.04 0.01 -0.04 3.22 3.23 1iwfA8 GLY 34 H -0.00 0.07 -0.09 -0.55 8.43 7.85 1iwfA8 GLY 34 HA2 0.00 0.30 0.66 -0.51 4.01 4.47 1iwfA8 GLY 34 HA3 0.00 0.02 0.12 -0.51 4.01 3.65