============================================================================= 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 -6.450 15.444 3.202 -99.200 -91.000 TYR 10 0.840 -3.915 6.652 7.114 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iwfA6 MET 1 HA -0.00 -0.04 0.13 -0.75 4.52 3.86 1iwfA6 MET 1 HB2 -0.00 -0.01 0.04 -0.04 2.15 2.13 1iwfA6 MET 1 HB3 -0.00 -0.01 0.10 -0.04 2.03 2.08 1iwfA6 MET 1 HG2 -0.00 -0.01 0.05 -0.04 2.63 2.63 1iwfA6 MET 1 HG3 -0.00 -0.01 0.04 -0.04 2.56 2.55 1iwfA6 MET 1 HE3 -0.00 -0.00 0.02 -0.04 2.10 2.07 1iwfA6 GLY 2 H -0.00 0.31 0.08 -0.55 8.43 8.27 1iwfA6 GLY 2 HA2 -0.01 -0.01 0.41 -0.51 4.01 3.90 1iwfA6 GLY 2 HA3 -0.00 0.05 0.36 -0.51 4.01 3.91 1iwfA6 LYS 3 H -0.01 0.23 0.20 -0.55 8.42 8.28 1iwfA6 LYS 3 HA -0.01 0.19 0.82 -0.75 4.32 4.57 1iwfA6 LYS 3 HB2 -0.01 0.01 -0.15 -0.04 1.87 1.68 1iwfA6 LYS 3 HB3 -0.02 -0.02 -0.04 -0.04 1.79 1.66 1iwfA6 LYS 3 HG2 -0.02 -0.11 0.15 -0.04 1.46 1.43 1iwfA6 LYS 3 HG3 -0.02 0.08 0.02 -0.04 1.46 1.51 1iwfA6 LYS 3 HD2 -0.03 0.05 -0.02 -0.04 1.69 1.65 1iwfA6 LYS 3 HD3 -0.03 -0.03 -0.05 -0.04 1.68 1.52 1iwfA6 LYS 3 HE2 -0.05 -0.22 -0.01 -0.04 2.99 2.67 1iwfA6 LYS 3 HE3 -0.03 0.04 0.03 -0.04 2.99 2.99 1iwfA6 ALA 4 H -0.02 0.16 0.03 -0.55 8.40 8.02 1iwfA6 ALA 4 HA -0.02 0.04 0.46 -0.75 4.34 4.07 1iwfA6 ALA 4 HB3 -0.00 0.05 -0.01 -0.04 1.41 1.40 1iwfA6 GLU 5 H -0.06 0.15 0.00 -0.55 8.60 8.15 1iwfA6 GLU 5 HA -0.03 0.18 0.69 -0.75 4.29 4.37 1iwfA6 GLU 5 HB2 -0.01 0.05 -0.15 -0.04 2.09 1.94 1iwfA6 GLU 5 HB3 -0.06 -0.00 0.17 -0.04 1.99 2.06 1iwfA6 GLU 5 HG2 -0.08 -0.04 0.03 -0.04 2.34 2.21 1iwfA6 GLU 5 HG3 0.05 0.05 0.07 -0.04 2.34 2.47 1iwfA6 ASN 6 H -0.14 0.22 -0.06 -0.55 8.53 8.00 1iwfA6 ASN 6 HA -0.53 0.11 0.75 -0.75 4.76 4.34 1iwfA6 ASN 6 HB2 -0.12 -0.12 -0.16 -0.04 2.88 2.44 1iwfA6 ASN 6 HB3 -0.11 0.07 0.01 -0.04 2.79 2.72 1iwfA6 ASN 6 HD21 -0.07 0.03 -0.09 -0.04 7.03 6.86 1iwfA6 ASN 6 HD22 -0.07 0.01 -0.05 -0.04 7.74 7.60 1iwfA6 TYR 7 H -1.11 0.11 0.04 -0.55 8.29 6.78 1iwfA6 TYR 7 HA -0.02 0.24 0.77 -0.75 4.56 4.79 1iwfA6 TYR 7 HB2 -0.01 -0.16 0.19 -0.04 3.06 3.04 1iwfA6 TYR 7 HB3 -0.03 0.07 0.08 -0.04 2.98 3.07 1iwfA6 TYR 7 HD2 0.01 -0.01 -0.01 -0.04 7.15 7.09 1iwfA6 TYR 7 HE2 0.01 0.04 -0.02 -0.04 6.85 6.84 1iwfA6 GLU 8 H 0.30 0.08 0.12 -0.55 8.60 8.55 1iwfA6 GLU 8 HA 0.16 -0.03 0.28 -0.75 4.29 3.95 1iwfA6 GLU 8 HB2 0.02 0.16 -0.29 -0.04 2.09 1.94 1iwfA6 GLU 8 HB3 0.05 0.08 0.08 -0.04 1.99 2.16 1iwfA6 GLU 8 HG2 0.07 -0.02 0.06 -0.04 2.34 2.41 1iwfA6 GLU 8 HG3 -0.03 -0.09 -0.12 -0.04 2.34 2.05 1iwfA6 LEU 9 H 0.06 -0.04 -0.36 -0.55 8.37 7.48 1iwfA6 LEU 9 HA 0.00 0.25 0.43 -0.75 4.35 4.28 1iwfA6 LEU 9 HB2 -0.11 0.06 0.08 -0.04 1.64 1.63 1iwfA6 LEU 9 HB3 -0.43 -0.22 0.20 -0.04 1.64 1.15 1iwfA6 LEU 9 HG -0.06 0.09 0.02 -0.04 1.64 1.66 1iwfA6 LEU 9 HD13 -0.12 0.01 0.06 -0.04 0.93 0.84 1iwfA6 LEU 9 HD23 -0.19 -0.05 -0.07 -0.04 0.89 0.53 1iwfA6 TYR 10 H -0.37 0.11 0.07 -0.55 8.29 7.54 1iwfA6 TYR 10 HA 0.01 0.19 0.48 -0.75 4.56 4.49 1iwfA6 TYR 10 HB2 0.01 0.04 0.17 -0.04 3.06 3.24 1iwfA6 TYR 10 HB3 0.01 -0.02 0.13 -0.04 2.98 3.06 1iwfA6 TYR 10 HD2 0.01 -0.05 -0.05 -0.04 7.15 7.02 1iwfA6 TYR 10 HE2 0.01 0.01 -0.00 -0.04 6.85 6.82 1iwfA6 GLN 11 H 0.33 -0.01 -1.14 -0.55 8.47 7.10 1iwfA6 GLN 11 HA 0.07 0.16 0.60 -0.75 4.36 4.43 1iwfA6 GLN 11 HB2 0.24 -0.16 -0.03 -0.04 2.15 2.17 1iwfA6 GLN 11 HB3 0.11 0.05 0.12 -0.04 2.02 2.26 1iwfA6 GLN 11 HG2 0.01 0.02 -0.02 -0.04 2.40 2.37 1iwfA6 GLN 11 HG3 0.08 -0.02 0.03 -0.04 2.39 2.44 1iwfA6 GLN 11 HE21 0.04 -0.02 0.06 -0.04 6.97 7.01 1iwfA6 GLN 11 HE22 0.02 0.02 0.05 -0.04 7.69 7.74 1iwfA6 VAL 12 H 0.10 0.19 -0.93 -0.55 8.24 7.05 1iwfA6 VAL 12 HA 0.04 0.13 0.78 -0.75 4.13 4.32 1iwfA6 VAL 12 HB 0.04 0.16 0.07 -0.04 2.12 2.36 1iwfA6 VAL 12 HG13 0.06 0.01 0.09 -0.04 0.97 1.09 1iwfA6 VAL 12 HG23 0.02 -0.01 -0.03 -0.04 0.95 0.88 1iwfA6 GLU 13 H 0.02 0.23 -0.03 -0.55 8.60 8.27 1iwfA6 GLU 13 HA 0.01 0.00 0.29 -0.75 4.29 3.84 1iwfA6 GLU 13 HB2 0.02 0.03 -0.38 -0.04 2.09 1.72 1iwfA6 GLU 13 HB3 0.01 0.02 0.19 -0.04 1.99 2.17 1iwfA6 GLU 13 HG2 0.01 -0.04 0.04 -0.04 2.34 2.32 1iwfA6 GLU 13 HG3 0.01 -0.01 -0.01 -0.04 2.34 2.28 1iwfA6 LEU 14 H 0.02 -0.07 -0.40 -0.55 8.37 7.37 1iwfA6 LEU 14 HA 0.02 0.03 0.29 -0.75 4.35 3.94 1iwfA6 LEU 14 HB2 -0.01 -0.10 0.06 -0.04 1.64 1.55 1iwfA6 LEU 14 HB3 -0.01 0.05 -0.10 -0.04 1.64 1.54 1iwfA6 LEU 14 HG 0.04 0.19 0.14 -0.04 1.64 1.97 1iwfA6 LEU 14 HD13 -0.08 -0.04 0.04 -0.04 0.93 0.81 1iwfA6 LEU 14 HD23 0.02 -0.03 0.13 -0.04 0.89 0.96 1iwfA6 GLY 15 H 0.01 0.06 0.20 -0.55 8.43 8.16 1iwfA6 GLY 15 HA2 0.00 0.23 0.88 -0.51 4.01 4.61 1iwfA6 GLY 15 HA3 0.00 -0.01 0.30 -0.51 4.01 3.79 1iwfA6 PRO 16 HA -0.01 0.10 0.47 -0.51 4.44 4.49 1iwfA6 PRO 16 HB2 -0.00 0.01 0.18 -0.04 2.28 2.43 1iwfA6 PRO 16 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 1iwfA6 PRO 16 HG2 -0.00 0.01 0.13 -0.04 2.03 2.14 1iwfA6 PRO 16 HG3 -0.00 0.03 0.10 -0.04 2.03 2.11 1iwfA6 PRO 16 HD2 0.00 0.09 0.15 -0.04 3.68 3.88 1iwfA6 PRO 16 HD3 -0.00 0.20 0.21 -0.04 3.65 4.02 1iwfA6 GLY 17 H -0.00 0.41 0.23 -0.55 8.43 8.52 1iwfA6 GLY 17 HA2 0.00 0.17 0.87 -0.51 4.01 4.54 1iwfA6 GLY 17 HA3 0.00 -0.00 0.25 -0.51 4.01 3.75 1iwfA6 PRO 18 HA -0.00 0.10 0.49 -0.51 4.44 4.53 1iwfA6 PRO 18 HB2 0.00 0.02 -0.00 -0.04 2.28 2.26 1iwfA6 PRO 18 HB3 0.00 0.03 0.09 -0.04 2.02 2.09 1iwfA6 PRO 18 HG2 0.00 0.00 0.12 -0.04 2.03 2.12 1iwfA6 PRO 18 HG3 0.00 0.05 0.10 -0.04 2.03 2.14 1iwfA6 PRO 18 HD2 0.00 0.09 0.24 -0.04 3.68 3.98 1iwfA6 PRO 18 HD3 0.00 0.19 0.23 -0.04 3.65 4.03 1iwfA6 SER 19 H 0.00 0.06 0.04 -0.55 8.46 8.02 1iwfA6 SER 19 HA 0.01 0.10 0.62 -0.75 4.49 4.47 1iwfA6 SER 19 HB2 0.01 -0.04 0.09 -0.04 3.95 3.97 1iwfA6 SER 19 HB3 0.01 -0.00 0.02 -0.04 3.93 3.91 1iwfA6 GLY 20 H 0.01 0.21 0.20 -0.55 8.43 8.31 1iwfA6 GLY 20 HA2 0.02 0.09 0.43 -0.51 4.01 4.04 1iwfA6 GLY 20 HA3 0.02 0.03 0.30 -0.51 4.01 3.84 1iwfA6 ASP 21 H 0.06 0.11 0.08 -0.55 8.40 8.11 1iwfA6 ASP 21 HA 0.11 -0.06 0.41 -0.75 4.63 4.33 1iwfA6 ASP 21 HB2 0.03 0.25 0.10 -0.04 2.71 3.05 1iwfA6 ASP 21 HB3 0.04 -0.02 0.00 -0.04 2.70 2.69 1iwfA6 MET 22 H 0.05 0.10 0.04 -0.55 8.47 8.12 1iwfA6 MET 22 HA 0.02 0.20 0.68 -0.75 4.52 4.66 1iwfA6 MET 22 HB2 0.00 -0.03 0.20 -0.04 2.15 2.29 1iwfA6 MET 22 HB3 0.01 0.01 0.04 -0.04 2.03 2.04 1iwfA6 MET 22 HG2 0.03 0.08 -0.19 -0.04 2.63 2.52 1iwfA6 MET 22 HG3 0.05 -0.06 -0.03 -0.04 2.56 2.47 1iwfA6 MET 22 HE3 0.02 0.01 -0.04 -0.04 2.10 2.04 1iwfA6 ALA 23 H 0.01 0.43 -0.11 -0.55 8.40 8.19 1iwfA6 ALA 23 HA 0.00 0.18 0.86 -0.75 4.34 4.63 1iwfA6 ALA 23 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 1iwfA6 ALA 24 H 0.00 0.03 -0.23 -0.55 8.40 7.65 1iwfA6 ALA 24 HA 0.00 0.11 0.47 -0.75 4.34 4.17 1iwfA6 ALA 24 HB3 0.00 0.04 -0.04 -0.04 1.41 1.38 1iwfA6 LYS 25 H 0.00 0.03 -0.05 -0.55 8.42 7.85 1iwfA6 LYS 25 HA 0.00 0.27 0.89 -0.75 4.32 4.73 1iwfA6 LYS 25 HB2 0.00 -0.05 0.10 -0.04 1.87 1.89 1iwfA6 LYS 25 HB3 0.00 0.03 0.16 -0.04 1.79 1.94 1iwfA6 LYS 25 HG2 0.00 0.08 0.00 -0.04 1.46 1.51 1iwfA6 LYS 25 HG3 0.00 -0.06 -0.34 -0.04 1.46 1.03 1iwfA6 LYS 25 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.60 1iwfA6 LYS 25 HD3 0.00 -0.00 -0.00 -0.04 1.68 1.64 1iwfA6 LYS 25 HE2 0.00 0.03 -0.02 -0.04 2.99 2.97 1iwfA6 LYS 25 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1iwfA6 MET 26 H -0.00 0.13 -0.13 -0.55 8.47 7.92 1iwfA6 MET 26 HA -0.01 0.19 0.81 -0.75 4.52 4.76 1iwfA6 MET 26 HB2 -0.01 -0.06 0.04 -0.04 2.15 2.07 1iwfA6 MET 26 HB3 -0.01 0.04 -0.02 -0.04 2.03 1.99 1iwfA6 MET 26 HG2 -0.02 -0.04 0.19 -0.04 2.63 2.72 1iwfA6 MET 26 HG3 -0.02 0.01 0.07 -0.04 2.56 2.58 1iwfA6 MET 26 HE3 -0.05 0.04 0.10 -0.04 2.10 2.16 1iwfA6 SER 27 H -0.01 0.24 0.20 -0.55 8.46 8.35 1iwfA6 SER 27 HA -0.00 0.10 0.45 -0.75 4.49 4.29 1iwfA6 SER 27 HB2 -0.00 0.01 -0.18 -0.04 3.95 3.73 1iwfA6 SER 27 HB3 -0.00 -0.02 0.10 -0.04 3.93 3.96 1iwfA6 LYS 28 H -0.00 0.17 0.09 -0.55 8.42 8.12 1iwfA6 LYS 28 HA -0.00 0.12 0.73 -0.75 4.32 4.41 1iwfA6 LYS 28 HB2 -0.00 -0.01 0.09 -0.04 1.87 1.91 1iwfA6 LYS 28 HB3 -0.00 0.01 0.21 -0.04 1.79 1.96 1iwfA6 LYS 28 HG2 -0.00 0.03 -0.10 -0.04 1.46 1.35 1iwfA6 LYS 28 HG3 -0.00 0.00 -0.01 -0.04 1.46 1.41 1iwfA6 LYS 28 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 1iwfA6 LYS 28 HD3 -0.00 -0.01 -0.09 -0.04 1.68 1.54 1iwfA6 LYS 28 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 1iwfA6 LYS 28 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.93 1iwfA6 LYS 29 H -0.00 0.29 0.15 -0.55 8.42 8.30 1iwfA6 LYS 29 HA -0.00 0.13 0.91 -0.75 4.32 4.60 1iwfA6 LYS 29 HB2 -0.00 0.06 0.00 -0.04 1.87 1.89 1iwfA6 LYS 29 HB3 -0.00 -0.03 -0.18 -0.04 1.79 1.54 1iwfA6 LYS 29 HG2 -0.01 0.00 0.10 -0.04 1.46 1.52 1iwfA6 LYS 29 HG3 -0.00 0.04 0.09 -0.04 1.46 1.55 1iwfA6 LYS 29 HD2 -0.00 0.02 -0.03 -0.04 1.69 1.64 1iwfA6 LYS 29 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.57 1iwfA6 LYS 29 HE2 -0.00 0.03 0.02 -0.04 2.99 3.00 1iwfA6 LYS 29 HE3 0.00 0.04 0.01 -0.04 2.99 3.00 1iwfA6 LYS 30 H -0.00 0.12 0.04 -0.55 8.42 8.02 1iwfA6 LYS 30 HA -0.00 0.22 0.82 -0.75 4.32 4.61 1iwfA6 LYS 30 HB2 -0.00 0.06 -0.00 -0.04 1.87 1.88 1iwfA6 LYS 30 HB3 -0.01 -0.09 0.17 -0.04 1.79 1.82 1iwfA6 LYS 30 HG2 -0.00 -0.08 -0.23 -0.04 1.46 1.10 1iwfA6 LYS 30 HG3 -0.00 0.04 -0.04 -0.04 1.46 1.42 1iwfA6 LYS 30 HD2 0.00 -0.01 0.00 -0.04 1.69 1.65 1iwfA6 LYS 30 HD3 0.00 0.11 -0.17 -0.04 1.68 1.58 1iwfA6 LYS 30 HE2 0.01 0.00 -0.06 -0.04 2.99 2.90 1iwfA6 LYS 30 HE3 0.00 -0.03 -0.14 -0.04 2.99 2.78 1iwfA6 ALA 31 H -0.01 0.08 0.10 -0.55 8.40 8.02 1iwfA6 ALA 31 HA -0.02 0.08 0.36 -0.75 4.34 4.01 1iwfA6 ALA 31 HB3 -0.03 -0.01 0.12 -0.04 1.41 1.46 1iwfA6 GLY 32 H -0.01 0.27 0.40 -0.55 8.43 8.55 1iwfA6 GLY 32 HA2 -0.01 0.16 0.84 -0.51 4.01 4.49 1iwfA6 GLY 32 HA3 -0.00 -0.01 0.24 -0.51 4.01 3.72 1iwfA6 ARG 33 H -0.00 0.21 0.05 -0.55 8.46 8.17 1iwfA6 ARG 33 HA -0.00 0.15 0.84 -0.75 4.34 4.58 1iwfA6 ARG 33 HB2 -0.00 -0.03 -0.07 -0.04 1.90 1.75 1iwfA6 ARG 33 HB3 -0.00 0.03 0.04 -0.04 1.80 1.83 1iwfA6 ARG 33 HG2 -0.00 0.01 0.08 -0.04 1.67 1.71 1iwfA6 ARG 33 HG3 -0.00 0.02 -0.10 -0.04 1.67 1.55 1iwfA6 ARG 33 HD2 -0.00 -0.00 -0.05 -0.04 3.22 3.13 1iwfA6 ARG 33 HD3 -0.00 -0.00 -0.03 -0.04 3.22 3.15 1iwfA6 GLY 34 H 0.00 0.18 -0.02 -0.55 8.43 8.05 1iwfA6 GLY 34 HA2 0.00 0.05 0.18 -0.51 4.01 3.73 1iwfA6 GLY 34 HA3 0.00 0.09 0.18 -0.51 4.01 3.77