============================================================================= 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 -4.763 15.770 -1.611 -99.200 -91.000 TYR 10 0.840 -3.219 9.153 5.607 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iwfA11 MET 1 HA -0.00 -0.09 0.14 -0.75 4.52 3.82 1iwfA11 MET 1 HB2 -0.00 -0.03 0.06 -0.04 2.15 2.14 1iwfA11 MET 1 HB3 -0.01 0.04 0.13 -0.04 2.03 2.16 1iwfA11 MET 1 HG2 -0.00 0.01 0.05 -0.04 2.63 2.64 1iwfA11 MET 1 HG3 -0.00 -0.03 -0.01 -0.04 2.56 2.47 1iwfA11 MET 1 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.05 1iwfA11 GLY 2 H -0.00 0.05 0.01 -0.55 8.43 7.94 1iwfA11 GLY 2 HA2 -0.00 -0.11 0.39 -0.51 4.01 3.78 1iwfA11 GLY 2 HA3 -0.00 0.12 0.44 -0.51 4.01 4.05 1iwfA11 LYS 3 H 0.00 0.07 0.12 -0.55 8.42 8.05 1iwfA11 LYS 3 HA -0.00 -0.03 0.35 -0.75 4.32 3.88 1iwfA11 LYS 3 HB2 0.00 -0.05 -0.32 -0.04 1.87 1.46 1iwfA11 LYS 3 HB3 -0.01 0.16 0.27 -0.04 1.79 2.18 1iwfA11 LYS 3 HG2 -0.00 0.01 0.10 -0.04 1.46 1.53 1iwfA11 LYS 3 HG3 0.01 -0.05 0.11 -0.04 1.46 1.48 1iwfA11 LYS 3 HD2 0.01 -0.04 0.02 -0.04 1.69 1.64 1iwfA11 LYS 3 HD3 0.01 0.04 -0.01 -0.04 1.68 1.67 1iwfA11 LYS 3 HE2 0.02 -0.00 0.03 -0.04 2.99 2.99 1iwfA11 LYS 3 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 1iwfA11 ALA 4 H -0.01 -0.01 -0.22 -0.55 8.40 7.61 1iwfA11 ALA 4 HA -0.03 0.26 0.76 -0.75 4.34 4.58 1iwfA11 ALA 4 HB3 -0.02 0.03 -0.03 -0.04 1.41 1.34 1iwfA11 GLU 5 H -0.04 0.17 -0.33 -0.55 8.60 7.85 1iwfA11 GLU 5 HA -0.04 0.19 0.92 -0.75 4.29 4.60 1iwfA11 GLU 5 HB2 -0.00 -0.11 -0.00 -0.04 2.09 1.94 1iwfA11 GLU 5 HB3 -0.00 0.05 -0.10 -0.04 1.99 1.89 1iwfA11 GLU 5 HG2 0.01 -0.01 -0.03 -0.04 2.34 2.28 1iwfA11 GLU 5 HG3 -0.00 0.04 0.07 -0.04 2.34 2.41 1iwfA11 ASN 6 H -0.11 0.19 0.11 -0.55 8.53 8.18 1iwfA11 ASN 6 HA -0.57 0.23 0.87 -0.75 4.76 4.54 1iwfA11 ASN 6 HB2 -0.19 0.04 -0.07 -0.04 2.88 2.63 1iwfA11 ASN 6 HB3 -0.31 -0.12 -0.21 -0.04 2.79 2.11 1iwfA11 ASN 6 HD21 -0.25 -0.07 -0.07 -0.04 7.03 6.60 1iwfA11 ASN 6 HD22 -0.19 0.06 -0.04 -0.04 7.74 7.52 1iwfA11 TYR 7 H -1.12 0.14 0.10 -0.55 8.29 6.86 1iwfA11 TYR 7 HA -0.03 0.19 0.66 -0.75 4.56 4.62 1iwfA11 TYR 7 HB2 -0.06 0.01 0.04 -0.04 3.06 3.01 1iwfA11 TYR 7 HB3 -0.01 0.05 0.07 -0.04 2.98 3.05 1iwfA11 TYR 7 HD2 -0.03 0.02 -0.04 -0.04 7.15 7.06 1iwfA11 TYR 7 HE2 -0.02 0.03 -0.00 -0.04 6.85 6.82 1iwfA11 GLU 8 H -0.15 0.09 -0.00 -0.55 8.60 7.99 1iwfA11 GLU 8 HA -0.79 0.23 0.85 -0.75 4.29 3.82 1iwfA11 GLU 8 HB2 -0.12 0.03 0.21 -0.04 2.09 2.18 1iwfA11 GLU 8 HB3 -0.16 0.01 0.15 -0.04 1.99 1.95 1iwfA11 GLU 8 HG2 0.07 -0.10 -0.06 -0.04 2.34 2.21 1iwfA11 GLU 8 HG3 0.02 0.05 0.02 -0.04 2.34 2.39 1iwfA11 LEU 9 H -0.73 0.40 -0.41 -0.55 8.37 7.09 1iwfA11 LEU 9 HA -0.19 0.16 0.49 -0.75 4.35 4.06 1iwfA11 LEU 9 HB2 -0.15 -0.05 -0.06 -0.04 1.64 1.34 1iwfA11 LEU 9 HB3 -0.05 0.06 -0.03 -0.04 1.64 1.58 1iwfA11 LEU 9 HG -0.06 0.00 0.13 -0.04 1.64 1.67 1iwfA11 LEU 9 HD13 -0.06 -0.01 -0.01 -0.04 0.93 0.81 1iwfA11 LEU 9 HD23 0.03 0.01 -0.00 -0.04 0.89 0.89 1iwfA11 TYR 10 H -0.94 0.04 -0.57 -0.55 8.29 6.27 1iwfA11 TYR 10 HA -0.00 0.19 0.60 -0.75 4.56 4.60 1iwfA11 TYR 10 HB2 0.01 0.03 -0.06 -0.04 3.06 2.99 1iwfA11 TYR 10 HB3 0.00 0.04 0.10 -0.04 2.98 3.08 1iwfA11 TYR 10 HD2 0.01 0.04 -0.13 -0.04 7.15 7.04 1iwfA11 TYR 10 HE2 0.02 0.03 0.02 -0.04 6.85 6.87 1iwfA11 GLN 11 H -0.08 0.21 -0.42 -0.55 8.47 7.63 1iwfA11 GLN 11 HA 0.03 0.13 0.59 -0.75 4.36 4.36 1iwfA11 GLN 11 HB2 -0.01 0.00 0.21 -0.04 2.15 2.31 1iwfA11 GLN 11 HB3 -0.00 -0.02 0.07 -0.04 2.02 2.03 1iwfA11 GLN 11 HG2 -0.09 0.06 0.12 -0.04 2.40 2.45 1iwfA11 GLN 11 HG3 -0.07 -0.00 -0.07 -0.04 2.39 2.20 1iwfA11 GLN 11 HE21 -0.03 -0.01 0.05 -0.04 6.97 6.94 1iwfA11 GLN 11 HE22 -0.03 -0.02 0.12 -0.04 7.69 7.73 1iwfA11 VAL 12 H 0.03 0.29 -1.06 -0.55 8.24 6.96 1iwfA11 VAL 12 HA -0.01 0.16 0.76 -0.75 4.13 4.30 1iwfA11 VAL 12 HB -0.01 -0.00 -0.06 -0.04 2.12 2.01 1iwfA11 VAL 12 HG13 0.03 -0.00 0.02 -0.04 0.97 0.98 1iwfA11 VAL 12 HG23 0.00 0.00 -0.02 -0.04 0.95 0.89 1iwfA11 GLU 13 H 0.01 0.24 -0.17 -0.55 8.60 8.13 1iwfA11 GLU 13 HA 0.01 0.01 0.28 -0.75 4.29 3.83 1iwfA11 GLU 13 HB2 0.00 0.05 -0.35 -0.04 2.09 1.75 1iwfA11 GLU 13 HB3 0.01 0.02 0.17 -0.04 1.99 2.15 1iwfA11 GLU 13 HG2 0.00 0.01 0.05 -0.04 2.34 2.36 1iwfA11 GLU 13 HG3 0.00 -0.04 -0.02 -0.04 2.34 2.25 1iwfA11 LEU 14 H 0.02 -0.08 -0.41 -0.55 8.37 7.36 1iwfA11 LEU 14 HA 0.02 0.06 0.33 -0.75 4.35 4.01 1iwfA11 LEU 14 HB2 0.04 0.12 0.13 -0.04 1.64 1.90 1iwfA11 LEU 14 HB3 0.03 -0.05 -0.03 -0.04 1.64 1.55 1iwfA11 LEU 14 HG 0.03 0.02 0.13 -0.04 1.64 1.78 1iwfA11 LEU 14 HD13 0.04 0.00 0.04 -0.04 0.93 0.97 1iwfA11 LEU 14 HD23 0.01 -0.00 -0.10 -0.04 0.89 0.76 1iwfA11 GLY 15 H 0.01 0.16 0.25 -0.55 8.43 8.30 1iwfA11 GLY 15 HA2 0.01 -0.01 0.32 -0.51 4.01 3.82 1iwfA11 GLY 15 HA3 0.01 0.15 0.45 -0.51 4.01 4.11 1iwfA11 PRO 16 HA 0.00 0.05 0.55 -0.51 4.44 4.53 1iwfA11 PRO 16 HB2 0.00 0.08 0.20 -0.04 2.28 2.52 1iwfA11 PRO 16 HB3 0.00 -0.03 0.12 -0.04 2.02 2.07 1iwfA11 PRO 16 HG2 0.00 0.04 0.12 -0.04 2.03 2.16 1iwfA11 PRO 16 HG3 0.00 0.00 0.10 -0.04 2.03 2.09 1iwfA11 PRO 16 HD2 0.00 0.15 0.14 -0.04 3.68 3.94 1iwfA11 PRO 16 HD3 0.00 0.09 0.18 -0.04 3.65 3.88 1iwfA11 GLY 17 H 0.00 0.28 0.23 -0.55 8.43 8.40 1iwfA11 GLY 17 HA2 0.00 0.06 0.34 -0.51 4.01 3.90 1iwfA11 GLY 17 HA3 0.00 -0.00 0.39 -0.51 4.01 3.89 1iwfA11 PRO 18 HA 0.00 0.13 0.46 -0.51 4.44 4.52 1iwfA11 PRO 18 HB2 0.00 0.00 0.07 -0.04 2.28 2.31 1iwfA11 PRO 18 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 1iwfA11 PRO 18 HG2 0.00 0.02 0.02 -0.04 2.03 2.03 1iwfA11 PRO 18 HG3 0.00 0.03 0.07 -0.04 2.03 2.10 1iwfA11 PRO 18 HD2 0.00 0.08 0.21 -0.04 3.68 3.93 1iwfA11 PRO 18 HD3 0.00 0.15 0.21 -0.04 3.65 3.97 1iwfA11 SER 19 H 0.00 0.07 -0.43 -0.55 8.46 7.56 1iwfA11 SER 19 HA 0.00 0.20 0.78 -0.75 4.49 4.71 1iwfA11 SER 19 HB2 0.00 -0.04 -0.03 -0.04 3.95 3.84 1iwfA11 SER 19 HB3 0.00 -0.01 0.03 -0.04 3.93 3.91 1iwfA11 GLY 20 H 0.00 0.24 0.14 -0.55 8.43 8.27 1iwfA11 GLY 20 HA2 0.00 0.00 0.27 -0.51 4.01 3.78 1iwfA11 GLY 20 HA3 0.00 0.14 0.64 -0.51 4.01 4.28 1iwfA11 ASP 21 H -0.00 0.12 0.13 -0.55 8.40 8.11 1iwfA11 ASP 21 HA -0.00 0.19 0.74 -0.75 4.63 4.80 1iwfA11 ASP 21 HB2 -0.00 0.04 0.06 -0.04 2.71 2.77 1iwfA11 ASP 21 HB3 -0.00 -0.01 -0.00 -0.04 2.70 2.64 1iwfA11 MET 22 H -0.00 0.17 0.08 -0.55 8.47 8.17 1iwfA11 MET 22 HA -0.00 0.17 0.75 -0.75 4.52 4.69 1iwfA11 MET 22 HB2 -0.00 0.06 -0.18 -0.04 2.15 1.99 1iwfA11 MET 22 HB3 -0.00 0.01 0.11 -0.04 2.03 2.11 1iwfA11 MET 22 HG2 -0.00 -0.04 0.16 -0.04 2.63 2.71 1iwfA11 MET 22 HG3 -0.00 0.04 0.08 -0.04 2.56 2.63 1iwfA11 MET 22 HE3 -0.00 0.01 -0.01 -0.04 2.10 2.06 1iwfA11 ALA 23 H -0.00 0.12 -0.15 -0.55 8.40 7.81 1iwfA11 ALA 23 HA -0.00 0.23 0.80 -0.75 4.34 4.62 1iwfA11 ALA 23 HB3 -0.00 0.01 0.10 -0.04 1.41 1.48 1iwfA11 ALA 24 H -0.00 -0.01 -0.13 -0.55 8.40 7.71 1iwfA11 ALA 24 HA -0.00 0.25 0.71 -0.75 4.34 4.54 1iwfA11 ALA 24 HB3 -0.01 -0.02 -0.17 -0.04 1.41 1.18 1iwfA11 LYS 25 H -0.00 -0.07 0.02 -0.55 8.42 7.81 1iwfA11 LYS 25 HA -0.00 -0.03 0.33 -0.75 4.32 3.87 1iwfA11 LYS 25 HB2 -0.00 -0.08 -0.16 -0.04 1.87 1.58 1iwfA11 LYS 25 HB3 -0.00 0.19 0.14 -0.04 1.79 2.08 1iwfA11 LYS 25 HG2 -0.00 0.03 -0.00 -0.04 1.46 1.44 1iwfA11 LYS 25 HG3 -0.00 -0.04 0.03 -0.04 1.46 1.41 1iwfA11 LYS 25 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.63 1iwfA11 LYS 25 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 1iwfA11 LYS 25 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.94 1iwfA11 LYS 25 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93 1iwfA11 MET 26 H -0.00 -0.02 -0.10 -0.55 8.47 7.80 1iwfA11 MET 26 HA -0.00 -0.08 0.31 -0.75 4.52 3.99 1iwfA11 MET 26 HB2 -0.00 -0.06 -0.11 -0.04 2.15 1.94 1iwfA11 MET 26 HB3 -0.00 0.27 0.06 -0.04 2.03 2.32 1iwfA11 MET 26 HG2 -0.00 -0.00 -0.09 -0.04 2.63 2.49 1iwfA11 MET 26 HG3 -0.00 -0.05 -0.13 -0.04 2.56 2.33 1iwfA11 MET 26 HE3 -0.00 -0.00 -0.03 -0.04 2.10 2.03 1iwfA11 SER 27 H -0.01 0.07 -0.07 -0.55 8.46 7.91 1iwfA11 SER 27 HA -0.01 0.31 0.86 -0.75 4.49 4.90 1iwfA11 SER 27 HB2 -0.01 0.06 -0.03 -0.04 3.95 3.93 1iwfA11 SER 27 HB3 -0.01 -0.03 -0.13 -0.04 3.93 3.73 1iwfA11 LYS 28 H -0.00 0.26 -0.06 -0.55 8.42 8.07 1iwfA11 LYS 28 HA -0.00 -0.01 0.48 -0.75 4.32 4.03 1iwfA11 LYS 28 HB2 -0.00 0.01 0.05 -0.04 1.87 1.89 1iwfA11 LYS 28 HB3 -0.00 0.05 0.03 -0.04 1.79 1.82 1iwfA11 LYS 28 HG2 -0.00 0.01 -0.06 -0.04 1.46 1.37 1iwfA11 LYS 28 HG3 -0.00 -0.04 0.04 -0.04 1.46 1.42 1iwfA11 LYS 28 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 1iwfA11 LYS 28 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.65 1iwfA11 LYS 28 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.93 1iwfA11 LYS 28 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1iwfA11 LYS 29 H -0.01 0.07 0.14 -0.55 8.42 8.07 1iwfA11 LYS 29 HA -0.01 -0.02 0.35 -0.75 4.32 3.89 1iwfA11 LYS 29 HB2 -0.00 0.14 -0.08 -0.04 1.87 1.89 1iwfA11 LYS 29 HB3 -0.00 -0.00 0.04 -0.04 1.79 1.78 1iwfA11 LYS 29 HG2 -0.00 -0.10 -0.06 -0.04 1.46 1.26 1iwfA11 LYS 29 HG3 -0.00 0.02 -0.06 -0.04 1.46 1.37 1iwfA11 LYS 29 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.65 1iwfA11 LYS 29 HD3 -0.00 0.02 0.05 -0.04 1.68 1.70 1iwfA11 LYS 29 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 1iwfA11 LYS 29 HE3 -0.00 -0.02 0.05 -0.04 2.99 2.97 1iwfA11 LYS 30 H -0.01 0.04 -0.03 -0.55 8.42 7.87 1iwfA11 LYS 30 HA -0.01 0.12 0.45 -0.75 4.32 4.12 1iwfA11 LYS 30 HB2 -0.02 0.02 0.05 -0.04 1.87 1.88 1iwfA11 LYS 30 HB3 -0.02 -0.05 0.11 -0.04 1.79 1.79 1iwfA11 LYS 30 HG2 -0.01 0.02 -0.15 -0.04 1.46 1.27 1iwfA11 LYS 30 HG3 -0.01 0.04 -0.02 -0.04 1.46 1.43 1iwfA11 LYS 30 HD2 -0.02 0.00 -0.05 -0.04 1.69 1.59 1iwfA11 LYS 30 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 1iwfA11 LYS 30 HE2 -0.03 -0.01 -0.06 -0.04 2.99 2.85 1iwfA11 LYS 30 HE3 -0.03 -0.01 -0.05 -0.04 2.99 2.86 1iwfA11 ALA 31 H -0.01 0.25 0.26 -0.55 8.40 8.35 1iwfA11 ALA 31 HA -0.01 0.16 0.88 -0.75 4.34 4.62 1iwfA11 ALA 31 HB3 -0.01 0.02 -0.02 -0.04 1.41 1.37 1iwfA11 GLY 32 H -0.01 0.26 0.20 -0.55 8.43 8.33 1iwfA11 GLY 32 HA2 -0.00 0.06 0.28 -0.51 4.01 3.84 1iwfA11 GLY 32 HA3 -0.01 0.11 0.53 -0.51 4.01 4.13 1iwfA11 ARG 33 H -0.00 0.22 0.02 -0.55 8.46 8.14 1iwfA11 ARG 33 HA -0.00 0.17 0.92 -0.75 4.34 4.68 1iwfA11 ARG 33 HB2 -0.00 -0.03 -0.03 -0.04 1.90 1.80 1iwfA11 ARG 33 HB3 -0.00 0.03 0.22 -0.04 1.80 2.01 1iwfA11 ARG 33 HG2 -0.00 0.00 0.00 -0.04 1.67 1.63 1iwfA11 ARG 33 HG3 -0.00 0.02 0.08 -0.04 1.67 1.73 1iwfA11 ARG 33 HD2 -0.00 0.01 -0.00 -0.04 3.22 3.18 1iwfA11 ARG 33 HD3 -0.00 -0.01 -0.05 -0.04 3.22 3.11 1iwfA11 GLY 34 H -0.01 0.18 -0.13 -0.55 8.43 7.92 1iwfA11 GLY 34 HA2 -0.00 0.05 0.15 -0.51 4.01 3.69 1iwfA11 GLY 34 HA3 -0.00 0.26 0.70 -0.51 4.01 4.46