============================================================================= 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 -5.765 16.101 1.628 -99.200 -91.000 TYR 10 0.840 -1.513 7.376 6.386 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iwfA3 MET 1 HA 0.01 -0.11 0.21 -0.75 4.52 3.88 1iwfA3 MET 1 HB2 0.00 0.00 0.04 -0.04 2.15 2.16 1iwfA3 MET 1 HB3 0.00 0.01 0.04 -0.04 2.03 2.05 1iwfA3 MET 1 HG2 0.00 0.02 -0.26 -0.04 2.63 2.35 1iwfA3 MET 1 HG3 -0.00 -0.01 -0.01 -0.04 2.56 2.50 1iwfA3 MET 1 HE3 -0.00 0.00 -0.01 -0.04 2.10 2.05 1iwfA3 GLY 2 H 0.01 0.08 0.08 -0.55 8.43 8.05 1iwfA3 GLY 2 HA2 0.02 -0.02 0.30 -0.51 4.01 3.80 1iwfA3 GLY 2 HA3 0.01 0.14 0.57 -0.51 4.01 4.23 1iwfA3 LYS 3 H 0.02 0.04 -0.16 -0.55 8.42 7.77 1iwfA3 LYS 3 HA 0.01 0.22 0.81 -0.75 4.32 4.61 1iwfA3 LYS 3 HB2 0.01 0.07 -0.04 -0.04 1.87 1.86 1iwfA3 LYS 3 HB3 0.01 -0.06 0.18 -0.04 1.79 1.88 1iwfA3 LYS 3 HG2 0.00 -0.02 -0.03 -0.04 1.46 1.37 1iwfA3 LYS 3 HG3 -0.00 -0.04 -0.04 -0.04 1.46 1.34 1iwfA3 LYS 3 HD2 0.00 -0.03 -0.05 -0.04 1.69 1.57 1iwfA3 LYS 3 HD3 0.01 0.09 -0.40 -0.04 1.68 1.34 1iwfA3 LYS 3 HE2 0.00 0.12 -0.11 -0.04 2.99 2.96 1iwfA3 LYS 3 HE3 0.00 -0.02 -0.08 -0.04 2.99 2.86 1iwfA3 ALA 4 H 0.03 0.35 -0.13 -0.55 8.40 8.10 1iwfA3 ALA 4 HA 0.01 0.11 0.94 -0.75 4.34 4.64 1iwfA3 ALA 4 HB3 0.10 -0.00 -0.03 -0.04 1.41 1.44 1iwfA3 GLU 5 H -0.06 0.04 0.11 -0.55 8.60 8.14 1iwfA3 GLU 5 HA -0.05 0.25 0.92 -0.75 4.29 4.66 1iwfA3 GLU 5 HB2 -0.09 -0.08 0.09 -0.04 2.09 1.97 1iwfA3 GLU 5 HB3 -0.08 0.01 -0.00 -0.04 1.99 1.88 1iwfA3 GLU 5 HG2 -0.02 -0.09 -0.54 -0.04 2.34 1.64 1iwfA3 GLU 5 HG3 -0.03 0.01 -0.10 -0.04 2.34 2.18 1iwfA3 ASN 6 H -0.17 -0.01 0.13 -0.55 8.53 7.94 1iwfA3 ASN 6 HA -0.65 0.06 0.39 -0.75 4.76 3.82 1iwfA3 ASN 6 HB2 -0.18 0.01 0.09 -0.04 2.88 2.76 1iwfA3 ASN 6 HB3 -0.24 -0.07 -0.16 -0.04 2.79 2.28 1iwfA3 ASN 6 HD21 -0.16 -0.05 -0.02 -0.04 7.03 6.76 1iwfA3 ASN 6 HD22 -0.13 0.05 0.01 -0.04 7.74 7.63 1iwfA3 TYR 7 H -1.10 0.10 0.18 -0.55 8.29 6.92 1iwfA3 TYR 7 HA -0.12 0.23 0.66 -0.75 4.56 4.57 1iwfA3 TYR 7 HB2 -0.06 0.01 -0.01 -0.04 3.06 2.96 1iwfA3 TYR 7 HB3 -0.05 0.06 0.09 -0.04 2.98 3.04 1iwfA3 TYR 7 HD2 -0.04 0.03 0.03 -0.04 7.15 7.13 1iwfA3 TYR 7 HE2 -0.02 0.03 0.02 -0.04 6.85 6.84 1iwfA3 GLU 8 H -0.05 0.05 -0.02 -0.55 8.60 8.03 1iwfA3 GLU 8 HA -0.05 0.16 0.57 -0.75 4.29 4.22 1iwfA3 GLU 8 HB2 -0.03 0.02 0.10 -0.04 2.09 2.14 1iwfA3 GLU 8 HB3 -0.01 0.09 0.14 -0.04 1.99 2.17 1iwfA3 GLU 8 HG2 0.10 -0.03 -0.10 -0.04 2.34 2.27 1iwfA3 GLU 8 HG3 0.10 -0.02 0.05 -0.04 2.34 2.43 1iwfA3 LEU 9 H -0.33 0.34 -1.01 -0.55 8.37 6.82 1iwfA3 LEU 9 HA -0.13 0.11 0.38 -0.75 4.35 3.96 1iwfA3 LEU 9 HB2 -0.33 0.11 -0.07 -0.04 1.64 1.30 1iwfA3 LEU 9 HB3 -0.92 -0.02 0.03 -0.04 1.64 0.68 1iwfA3 LEU 9 HG 0.02 0.01 -0.02 -0.04 1.64 1.61 1iwfA3 LEU 9 HD13 0.14 0.02 -0.21 -0.04 0.93 0.83 1iwfA3 LEU 9 HD23 -0.06 -0.01 0.01 -0.04 0.89 0.78 1iwfA3 TYR 10 H -0.97 0.18 -0.05 -0.55 8.29 6.90 1iwfA3 TYR 10 HA 0.00 0.19 0.50 -0.75 4.56 4.50 1iwfA3 TYR 10 HB2 0.01 0.02 -0.01 -0.04 3.06 3.04 1iwfA3 TYR 10 HB3 0.01 0.05 0.10 -0.04 2.98 3.09 1iwfA3 TYR 10 HD2 0.01 0.04 -0.11 -0.04 7.15 7.05 1iwfA3 TYR 10 HE2 0.01 0.02 -0.03 -0.04 6.85 6.80 1iwfA3 GLN 11 H -0.05 0.07 -1.20 -0.55 8.47 6.74 1iwfA3 GLN 11 HA 0.04 0.11 0.53 -0.75 4.36 4.29 1iwfA3 GLN 11 HB2 -0.00 -0.00 0.01 -0.04 2.15 2.11 1iwfA3 GLN 11 HB3 -0.01 0.07 0.06 -0.04 2.02 2.09 1iwfA3 GLN 11 HG2 0.01 0.00 0.15 -0.04 2.40 2.52 1iwfA3 GLN 11 HG3 0.02 -0.01 0.11 -0.04 2.39 2.46 1iwfA3 GLN 11 HE21 0.02 -0.01 0.02 -0.04 6.97 6.96 1iwfA3 GLN 11 HE22 0.01 0.00 0.00 -0.04 7.69 7.67 1iwfA3 VAL 12 H 0.05 0.25 -1.12 -0.55 8.24 6.87 1iwfA3 VAL 12 HA 0.01 0.14 0.80 -0.75 4.13 4.33 1iwfA3 VAL 12 HB 0.01 0.05 -0.04 -0.04 2.12 2.11 1iwfA3 VAL 12 HG13 0.05 -0.01 0.01 -0.04 0.97 0.98 1iwfA3 VAL 12 HG23 0.01 -0.01 -0.03 -0.04 0.95 0.89 1iwfA3 GLU 13 H 0.02 0.18 -0.15 -0.55 8.60 8.10 1iwfA3 GLU 13 HA 0.02 -0.05 0.34 -0.75 4.29 3.84 1iwfA3 GLU 13 HB2 0.01 -0.09 -0.11 -0.04 2.09 1.87 1iwfA3 GLU 13 HB3 0.01 0.15 0.12 -0.04 1.99 2.23 1iwfA3 GLU 13 HG2 0.01 0.05 0.04 -0.04 2.34 2.40 1iwfA3 GLU 13 HG3 0.01 -0.07 0.03 -0.04 2.34 2.27 1iwfA3 LEU 14 H 0.03 -0.05 -0.09 -0.55 8.37 7.71 1iwfA3 LEU 14 HA 0.04 0.06 0.22 -0.75 4.35 3.91 1iwfA3 LEU 14 HB2 0.03 -0.07 0.06 -0.04 1.64 1.62 1iwfA3 LEU 14 HB3 0.02 0.03 -0.09 -0.04 1.64 1.56 1iwfA3 LEU 14 HG 0.04 -0.04 -0.00 -0.04 1.64 1.60 1iwfA3 LEU 14 HD13 0.04 -0.03 -0.01 -0.04 0.93 0.90 1iwfA3 LEU 14 HD23 0.07 -0.03 0.03 -0.04 0.89 0.92 1iwfA3 GLY 15 H 0.02 0.05 -0.03 -0.55 8.43 7.92 1iwfA3 GLY 15 HA2 0.01 0.03 0.50 -0.51 4.01 4.04 1iwfA3 GLY 15 HA3 0.01 0.10 0.38 -0.51 4.01 3.99 1iwfA3 PRO 16 HA -0.00 0.13 0.53 -0.51 4.44 4.58 1iwfA3 PRO 16 HB2 -0.01 0.02 0.21 -0.04 2.28 2.46 1iwfA3 PRO 16 HB3 -0.00 0.03 0.13 -0.04 2.02 2.13 1iwfA3 PRO 16 HG2 -0.00 0.02 0.12 -0.04 2.03 2.13 1iwfA3 PRO 16 HG3 0.00 0.06 0.09 -0.04 2.03 2.14 1iwfA3 PRO 16 HD2 0.01 -0.02 0.15 -0.04 3.68 3.79 1iwfA3 PRO 16 HD3 0.01 0.20 0.15 -0.04 3.65 3.97 1iwfA3 GLY 17 H -0.00 0.44 0.18 -0.55 8.43 8.51 1iwfA3 GLY 17 HA2 -0.02 0.18 0.75 -0.51 4.01 4.41 1iwfA3 GLY 17 HA3 -0.00 -0.01 0.27 -0.51 4.01 3.76 1iwfA3 PRO 18 HA -0.01 0.15 0.40 -0.51 4.44 4.47 1iwfA3 PRO 18 HB2 -0.02 -0.00 0.19 -0.04 2.28 2.41 1iwfA3 PRO 18 HB3 -0.02 0.03 0.09 -0.04 2.02 2.08 1iwfA3 PRO 18 HG2 -0.02 0.01 0.02 -0.04 2.03 2.00 1iwfA3 PRO 18 HG3 -0.04 0.04 0.07 -0.04 2.03 2.06 1iwfA3 PRO 18 HD2 -0.01 0.08 0.10 -0.04 3.68 3.81 1iwfA3 PRO 18 HD3 -0.03 0.20 0.23 -0.04 3.65 4.00 1iwfA3 SER 19 H -0.01 0.34 -0.71 -0.55 8.46 7.53 1iwfA3 SER 19 HA -0.00 -0.05 0.36 -0.75 4.49 4.04 1iwfA3 SER 19 HB2 -0.00 -0.01 0.03 -0.04 3.95 3.93 1iwfA3 SER 19 HB3 -0.00 -0.04 0.05 -0.04 3.93 3.90 1iwfA3 GLY 20 H -0.00 0.04 0.13 -0.55 8.43 8.05 1iwfA3 GLY 20 HA2 -0.00 0.16 0.55 -0.51 4.01 4.20 1iwfA3 GLY 20 HA3 -0.00 -0.04 0.38 -0.51 4.01 3.84 1iwfA3 ASP 21 H -0.00 0.15 0.08 -0.55 8.40 8.08 1iwfA3 ASP 21 HA -0.00 0.14 0.84 -0.75 4.63 4.85 1iwfA3 ASP 21 HB2 -0.00 0.03 0.00 -0.04 2.71 2.70 1iwfA3 ASP 21 HB3 -0.00 0.02 0.02 -0.04 2.70 2.70 1iwfA3 MET 22 H -0.00 0.17 0.02 -0.55 8.47 8.12 1iwfA3 MET 22 HA -0.00 0.11 0.60 -0.75 4.52 4.48 1iwfA3 MET 22 HB2 0.00 -0.10 0.10 -0.04 2.15 2.10 1iwfA3 MET 22 HB3 0.00 0.13 0.03 -0.04 2.03 2.15 1iwfA3 MET 22 HG2 -0.00 -0.10 -0.22 -0.04 2.63 2.26 1iwfA3 MET 22 HG3 0.00 0.01 -0.01 -0.04 2.56 2.52 1iwfA3 MET 22 HE3 0.00 -0.00 -0.02 -0.04 2.10 2.04 1iwfA3 ALA 23 H -0.00 -0.03 0.04 -0.55 8.40 7.87 1iwfA3 ALA 23 HA 0.00 -0.11 0.38 -0.75 4.34 3.86 1iwfA3 ALA 23 HB3 -0.00 -0.01 -0.12 -0.04 1.41 1.24 1iwfA3 ALA 24 H 0.00 -0.01 0.05 -0.55 8.40 7.89 1iwfA3 ALA 24 HA 0.00 -0.05 0.29 -0.75 4.34 3.82 1iwfA3 ALA 24 HB3 0.00 0.02 0.00 -0.04 1.41 1.40 1iwfA3 LYS 25 H 0.00 0.04 0.06 -0.55 8.42 7.96 1iwfA3 LYS 25 HA 0.00 -0.07 0.35 -0.75 4.32 3.85 1iwfA3 LYS 25 HB2 0.00 0.02 -0.36 -0.04 1.87 1.49 1iwfA3 LYS 25 HB3 0.00 0.14 0.27 -0.04 1.79 2.16 1iwfA3 LYS 25 HG2 0.00 0.02 -0.02 -0.04 1.46 1.43 1iwfA3 LYS 25 HG3 0.00 -0.05 -0.06 -0.04 1.46 1.30 1iwfA3 LYS 25 HD2 0.00 -0.07 0.04 -0.04 1.69 1.63 1iwfA3 LYS 25 HD3 0.00 0.03 -0.02 -0.04 1.68 1.66 1iwfA3 LYS 25 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1iwfA3 LYS 25 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1iwfA3 MET 26 H 0.00 0.10 -0.04 -0.55 8.47 7.98 1iwfA3 MET 26 HA 0.00 0.25 0.73 -0.75 4.52 4.75 1iwfA3 MET 26 HB2 0.00 0.04 -0.25 -0.04 2.15 1.90 1iwfA3 MET 26 HB3 0.00 -0.06 0.09 -0.04 2.03 2.02 1iwfA3 MET 26 HG2 0.00 -0.05 -0.24 -0.04 2.63 2.30 1iwfA3 MET 26 HG3 0.00 0.08 -0.09 -0.04 2.56 2.51 1iwfA3 MET 26 HE3 0.00 -0.00 -0.08 -0.04 2.10 1.98 1iwfA3 SER 27 H 0.00 0.28 -0.04 -0.55 8.46 8.15 1iwfA3 SER 27 HA 0.00 0.11 0.96 -0.75 4.49 4.81 1iwfA3 SER 27 HB2 0.00 0.04 0.14 -0.04 3.95 4.09 1iwfA3 SER 27 HB3 0.00 -0.00 0.03 -0.04 3.93 3.92 1iwfA3 LYS 28 H 0.00 0.11 0.04 -0.55 8.42 8.02 1iwfA3 LYS 28 HA 0.00 -0.05 0.40 -0.75 4.32 3.92 1iwfA3 LYS 28 HB2 0.00 0.31 0.20 -0.04 1.87 2.35 1iwfA3 LYS 28 HB3 0.00 -0.08 0.09 -0.04 1.79 1.77 1iwfA3 LYS 28 HG2 0.00 -0.15 -0.48 -0.04 1.46 0.79 1iwfA3 LYS 28 HG3 0.00 0.03 -0.11 -0.04 1.46 1.34 1iwfA3 LYS 28 HD2 0.00 -0.02 0.07 -0.04 1.69 1.70 1iwfA3 LYS 28 HD3 0.00 0.00 0.00 -0.04 1.68 1.65 1iwfA3 LYS 28 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1iwfA3 LYS 28 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 1iwfA3 LYS 29 H 0.00 0.09 0.08 -0.55 8.42 8.04 1iwfA3 LYS 29 HA 0.00 0.27 0.78 -0.75 4.32 4.63 1iwfA3 LYS 29 HB2 0.00 -0.07 0.00 -0.04 1.87 1.77 1iwfA3 LYS 29 HB3 0.01 0.00 0.08 -0.04 1.79 1.84 1iwfA3 LYS 29 HG2 0.00 0.00 0.05 -0.04 1.46 1.48 1iwfA3 LYS 29 HG3 0.00 0.08 0.05 -0.04 1.46 1.55 1iwfA3 LYS 29 HD2 0.00 0.02 -0.07 -0.04 1.69 1.60 1iwfA3 LYS 29 HD3 0.00 -0.05 -0.07 -0.04 1.68 1.52 1iwfA3 LYS 29 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1iwfA3 LYS 29 HE3 0.00 0.02 -0.01 -0.04 2.99 2.97 1iwfA3 LYS 30 H 0.01 0.03 -0.26 -0.55 8.42 7.65 1iwfA3 LYS 30 HA 0.01 0.12 0.61 -0.75 4.32 4.30 1iwfA3 LYS 30 HB2 0.01 -0.10 0.04 -0.04 1.87 1.78 1iwfA3 LYS 30 HB3 0.01 0.18 -0.12 -0.04 1.79 1.81 1iwfA3 LYS 30 HG2 0.01 -0.03 -0.00 -0.04 1.46 1.40 1iwfA3 LYS 30 HG3 0.01 0.01 0.04 -0.04 1.46 1.48 1iwfA3 LYS 30 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 1iwfA3 LYS 30 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 1iwfA3 LYS 30 HE2 0.01 0.07 -0.17 -0.04 2.99 2.86 1iwfA3 LYS 30 HE3 0.01 0.00 -0.05 -0.04 2.99 2.92 1iwfA3 ALA 31 H 0.02 0.09 0.06 -0.55 8.40 8.02 1iwfA3 ALA 31 HA 0.01 0.14 0.63 -0.75 4.34 4.36 1iwfA3 ALA 31 HB3 0.02 -0.01 0.12 -0.04 1.41 1.50 1iwfA3 GLY 32 H 0.01 0.31 0.09 -0.55 8.43 8.29 1iwfA3 GLY 32 HA2 0.01 0.03 0.28 -0.51 4.01 3.82 1iwfA3 GLY 32 HA3 0.01 0.15 0.75 -0.51 4.01 4.41 1iwfA3 ARG 33 H 0.01 0.20 0.05 -0.55 8.46 8.17 1iwfA3 ARG 33 HA 0.00 -0.00 0.35 -0.75 4.34 3.94 1iwfA3 ARG 33 HB2 0.00 0.28 -0.06 -0.04 1.90 2.08 1iwfA3 ARG 33 HB3 0.00 -0.03 -0.13 -0.04 1.80 1.61 1iwfA3 ARG 33 HG2 0.00 0.01 -0.26 -0.04 1.67 1.37 1iwfA3 ARG 33 HG3 0.00 -0.03 0.03 -0.04 1.67 1.63 1iwfA3 ARG 33 HD2 0.00 -0.01 -0.09 -0.04 3.22 3.08 1iwfA3 ARG 33 HD3 0.00 -0.03 -0.06 -0.04 3.22 3.10 1iwfA3 GLY 34 H 0.00 0.15 0.01 -0.55 8.43 8.05 1iwfA3 GLY 34 HA2 0.00 0.04 0.19 -0.51 4.01 3.74 1iwfA3 GLY 34 HA3 0.00 0.16 0.34 -0.51 4.01 4.00