============================================================================= 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 -4.409 15.927 1.817 -99.200 -91.000 TYR 10 0.840 -1.620 7.717 6.359 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iwfA12 MET 1 HA 0.01 -0.16 0.18 -0.75 4.52 3.80 1iwfA12 MET 1 HB2 0.00 0.02 0.06 -0.04 2.15 2.19 1iwfA12 MET 1 HB3 0.00 0.00 -0.08 -0.04 2.03 1.92 1iwfA12 MET 1 HG2 0.00 -0.03 -0.00 -0.04 2.63 2.56 1iwfA12 MET 1 HG3 0.00 -0.02 0.02 -0.04 2.56 2.52 1iwfA12 MET 1 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.05 1iwfA12 GLY 2 H 0.01 -0.03 0.02 -0.55 8.43 7.88 1iwfA12 GLY 2 HA2 0.00 -0.06 0.34 -0.51 4.01 3.79 1iwfA12 GLY 2 HA3 -0.00 0.28 0.91 -0.51 4.01 4.69 1iwfA12 LYS 3 H 0.00 0.07 0.14 -0.55 8.42 8.08 1iwfA12 LYS 3 HA 0.00 0.02 0.29 -0.75 4.32 3.88 1iwfA12 LYS 3 HB2 -0.00 -0.06 -0.36 -0.04 1.87 1.41 1iwfA12 LYS 3 HB3 -0.01 0.16 0.36 -0.04 1.79 2.27 1iwfA12 LYS 3 HG2 0.00 -0.03 0.04 -0.04 1.46 1.43 1iwfA12 LYS 3 HG3 -0.00 -0.00 0.02 -0.04 1.46 1.43 1iwfA12 LYS 3 HD2 -0.02 0.03 0.12 -0.04 1.69 1.78 1iwfA12 LYS 3 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 1iwfA12 LYS 3 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1iwfA12 LYS 3 HE3 -0.00 -0.00 -0.00 -0.04 2.99 2.94 1iwfA12 ALA 4 H 0.01 -0.03 -0.05 -0.55 8.40 7.78 1iwfA12 ALA 4 HA 0.00 0.11 0.49 -0.75 4.34 4.18 1iwfA12 ALA 4 HB3 0.05 -0.00 0.05 -0.04 1.41 1.48 1iwfA12 GLU 5 H -0.04 0.20 0.10 -0.55 8.60 8.32 1iwfA12 GLU 5 HA 0.07 0.11 0.51 -0.75 4.29 4.23 1iwfA12 GLU 5 HB2 0.00 0.01 -0.26 -0.04 2.09 1.80 1iwfA12 GLU 5 HB3 0.01 -0.02 0.19 -0.04 1.99 2.12 1iwfA12 GLU 5 HG2 0.07 -0.01 0.14 -0.04 2.34 2.50 1iwfA12 GLU 5 HG3 0.04 0.11 -0.14 -0.04 2.34 2.31 1iwfA12 ASN 6 H -0.17 0.05 0.06 -0.55 8.53 7.93 1iwfA12 ASN 6 HA -0.56 0.24 0.74 -0.75 4.76 4.42 1iwfA12 ASN 6 HB2 -0.25 0.03 0.09 -0.04 2.88 2.71 1iwfA12 ASN 6 HB3 -0.39 -0.15 0.00 -0.04 2.79 2.21 1iwfA12 ASN 6 HD21 -0.23 -0.00 -0.02 -0.04 7.03 6.73 1iwfA12 ASN 6 HD22 -0.23 0.07 0.02 -0.04 7.74 7.55 1iwfA12 TYR 7 H -1.16 0.12 0.16 -0.55 8.29 6.85 1iwfA12 TYR 7 HA -0.15 0.25 0.77 -0.75 4.56 4.68 1iwfA12 TYR 7 HB2 -0.07 0.02 0.04 -0.04 3.06 3.01 1iwfA12 TYR 7 HB3 -0.06 0.07 0.07 -0.04 2.98 3.03 1iwfA12 TYR 7 HD2 -0.04 0.04 -0.02 -0.04 7.15 7.09 1iwfA12 TYR 7 HE2 -0.03 0.05 0.03 -0.04 6.85 6.86 1iwfA12 GLU 8 H -0.06 0.09 0.08 -0.55 8.60 8.17 1iwfA12 GLU 8 HA -0.05 0.20 0.65 -0.75 4.29 4.33 1iwfA12 GLU 8 HB2 -0.02 0.01 0.08 -0.04 2.09 2.12 1iwfA12 GLU 8 HB3 -0.01 0.10 0.17 -0.04 1.99 2.20 1iwfA12 GLU 8 HG2 0.03 0.06 -0.04 -0.04 2.34 2.35 1iwfA12 GLU 8 HG3 0.12 -0.10 -0.01 -0.04 2.34 2.31 1iwfA12 LEU 9 H -0.39 0.12 -0.87 -0.55 8.37 6.69 1iwfA12 LEU 9 HA -0.12 0.17 0.40 -0.75 4.35 4.05 1iwfA12 LEU 9 HB2 -0.33 -0.15 -0.05 -0.04 1.64 1.07 1iwfA12 LEU 9 HB3 -0.54 0.06 -0.07 -0.04 1.64 1.04 1iwfA12 LEU 9 HG -0.06 0.07 0.01 -0.04 1.64 1.62 1iwfA12 LEU 9 HD13 -0.06 -0.02 -0.02 -0.04 0.93 0.78 1iwfA12 LEU 9 HD23 0.15 0.03 -0.20 -0.04 0.89 0.83 1iwfA12 TYR 10 H -0.81 0.16 -0.15 -0.55 8.29 6.94 1iwfA12 TYR 10 HA -0.00 0.15 0.41 -0.75 4.56 4.36 1iwfA12 TYR 10 HB2 0.01 0.04 -0.06 -0.04 3.06 3.00 1iwfA12 TYR 10 HB3 0.00 0.02 0.09 -0.04 2.98 3.05 1iwfA12 TYR 10 HD2 0.00 0.03 -0.13 -0.04 7.15 7.01 1iwfA12 TYR 10 HE2 -0.00 0.01 -0.05 -0.04 6.85 6.76 1iwfA12 GLN 11 H -0.03 0.03 -1.08 -0.55 8.47 6.85 1iwfA12 GLN 11 HA 0.05 0.10 0.51 -0.75 4.36 4.26 1iwfA12 GLN 11 HB2 0.00 -0.06 0.03 -0.04 2.15 2.08 1iwfA12 GLN 11 HB3 -0.00 0.09 0.15 -0.04 2.02 2.21 1iwfA12 GLN 11 HG2 0.01 -0.01 0.10 -0.04 2.40 2.46 1iwfA12 GLN 11 HG3 0.03 0.01 0.04 -0.04 2.39 2.43 1iwfA12 GLN 11 HE21 0.03 -0.01 -0.04 -0.04 6.97 6.92 1iwfA12 GLN 11 HE22 0.02 -0.00 -0.02 -0.04 7.69 7.65 1iwfA12 VAL 12 H 0.05 0.33 -1.12 -0.55 8.24 6.96 1iwfA12 VAL 12 HA 0.01 0.14 0.81 -0.75 4.13 4.34 1iwfA12 VAL 12 HB 0.01 0.05 -0.07 -0.04 2.12 2.07 1iwfA12 VAL 12 HG13 0.05 -0.02 0.00 -0.04 0.97 0.96 1iwfA12 VAL 12 HG23 0.01 -0.00 -0.04 -0.04 0.95 0.88 1iwfA12 GLU 13 H 0.02 0.15 -0.17 -0.55 8.60 8.05 1iwfA12 GLU 13 HA 0.01 -0.04 0.31 -0.75 4.29 3.82 1iwfA12 GLU 13 HB2 0.01 -0.05 -0.42 -0.04 2.09 1.59 1iwfA12 GLU 13 HB3 0.01 0.08 0.16 -0.04 1.99 2.20 1iwfA12 GLU 13 HG2 0.01 0.00 0.03 -0.04 2.34 2.34 1iwfA12 GLU 13 HG3 0.01 -0.05 -0.00 -0.04 2.34 2.26 1iwfA12 LEU 14 H 0.02 -0.02 -0.08 -0.55 8.37 7.75 1iwfA12 LEU 14 HA 0.03 0.04 0.24 -0.75 4.35 3.90 1iwfA12 LEU 14 HB2 0.02 -0.06 0.09 -0.04 1.64 1.65 1iwfA12 LEU 14 HB3 0.02 0.01 -0.05 -0.04 1.64 1.58 1iwfA12 LEU 14 HG 0.03 -0.04 0.02 -0.04 1.64 1.61 1iwfA12 LEU 14 HD13 0.03 -0.01 0.04 -0.04 0.93 0.96 1iwfA12 LEU 14 HD23 0.05 -0.02 0.00 -0.04 0.89 0.89 1iwfA12 GLY 15 H 0.01 0.08 0.07 -0.55 8.43 8.04 1iwfA12 GLY 15 HA2 0.00 -0.07 0.35 -0.51 4.01 3.79 1iwfA12 GLY 15 HA3 0.01 0.23 0.92 -0.51 4.01 4.66 1iwfA12 PRO 16 HA 0.00 0.03 0.47 -0.51 4.44 4.44 1iwfA12 PRO 16 HB2 0.00 0.03 0.20 -0.04 2.28 2.48 1iwfA12 PRO 16 HB3 0.00 -0.04 0.10 -0.04 2.02 2.05 1iwfA12 PRO 16 HG2 0.01 0.07 0.08 -0.04 2.03 2.15 1iwfA12 PRO 16 HG3 0.01 -0.04 0.07 -0.04 2.03 2.02 1iwfA12 PRO 16 HD2 0.01 0.46 -0.27 -0.04 3.68 3.83 1iwfA12 PRO 16 HD3 0.01 0.03 0.16 -0.04 3.65 3.81 1iwfA12 GLY 17 H 0.00 0.34 0.05 -0.55 8.43 8.28 1iwfA12 GLY 17 HA2 0.01 0.25 0.64 -0.51 4.01 4.40 1iwfA12 GLY 17 HA3 0.01 -0.05 0.31 -0.51 4.01 3.78 1iwfA12 PRO 18 HA 0.00 0.14 0.47 -0.51 4.44 4.54 1iwfA12 PRO 18 HB2 0.01 0.02 0.00 -0.04 2.28 2.27 1iwfA12 PRO 18 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 1iwfA12 PRO 18 HG2 0.01 0.01 0.03 -0.04 2.03 2.04 1iwfA12 PRO 18 HG3 0.02 0.08 0.05 -0.04 2.03 2.14 1iwfA12 PRO 18 HD2 0.01 0.06 0.19 -0.04 3.68 3.90 1iwfA12 PRO 18 HD3 0.02 0.21 0.18 -0.04 3.65 4.02 1iwfA12 SER 19 H -0.00 0.11 -0.25 -0.55 8.46 7.77 1iwfA12 SER 19 HA -0.01 0.18 0.74 -0.75 4.49 4.65 1iwfA12 SER 19 HB2 -0.01 0.02 0.08 -0.04 3.95 3.99 1iwfA12 SER 19 HB3 -0.01 -0.00 0.02 -0.04 3.93 3.89 1iwfA12 GLY 20 H -0.00 0.29 -0.26 -0.55 8.43 7.90 1iwfA12 GLY 20 HA2 -0.00 0.10 0.57 -0.51 4.01 4.17 1iwfA12 GLY 20 HA3 -0.00 0.05 0.21 -0.51 4.01 3.76 1iwfA12 ASP 21 H -0.00 0.18 0.04 -0.55 8.40 8.07 1iwfA12 ASP 21 HA -0.00 0.01 0.47 -0.75 4.63 4.35 1iwfA12 ASP 21 HB2 -0.00 0.06 0.08 -0.04 2.71 2.81 1iwfA12 ASP 21 HB3 -0.00 -0.01 0.13 -0.04 2.70 2.78 1iwfA12 MET 22 H -0.00 0.15 0.31 -0.55 8.47 8.38 1iwfA12 MET 22 HA -0.00 0.04 0.32 -0.75 4.52 4.13 1iwfA12 MET 22 HB2 -0.00 0.06 0.17 -0.04 2.15 2.34 1iwfA12 MET 22 HB3 -0.00 -0.04 -0.04 -0.04 2.03 1.91 1iwfA12 MET 22 HG2 -0.00 -0.01 0.02 -0.04 2.63 2.59 1iwfA12 MET 22 HG3 -0.00 -0.12 0.05 -0.04 2.56 2.45 1iwfA12 MET 22 HE3 -0.00 0.01 -0.07 -0.04 2.10 1.99 1iwfA12 ALA 23 H -0.00 0.10 -0.02 -0.55 8.40 7.93 1iwfA12 ALA 23 HA -0.00 0.01 0.33 -0.75 4.34 3.92 1iwfA12 ALA 23 HB3 -0.00 0.01 -0.07 -0.04 1.41 1.31 1iwfA12 ALA 24 H -0.00 0.16 -0.00 -0.55 8.40 8.01 1iwfA12 ALA 24 HA -0.00 0.09 0.58 -0.75 4.34 4.25 1iwfA12 ALA 24 HB3 -0.00 0.01 0.13 -0.04 1.41 1.51 1iwfA12 LYS 25 H -0.00 0.33 0.16 -0.55 8.42 8.35 1iwfA12 LYS 25 HA -0.00 0.03 0.35 -0.75 4.32 3.94 1iwfA12 LYS 25 HB2 -0.00 0.16 0.07 -0.04 1.87 2.06 1iwfA12 LYS 25 HB3 -0.00 0.01 0.09 -0.04 1.79 1.85 1iwfA12 LYS 25 HG2 -0.00 0.02 0.04 -0.04 1.46 1.47 1iwfA12 LYS 25 HG3 -0.00 -0.07 -0.24 -0.04 1.46 1.10 1iwfA12 LYS 25 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 1iwfA12 LYS 25 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 1iwfA12 LYS 25 HE2 -0.00 0.05 0.01 -0.04 2.99 3.00 1iwfA12 LYS 25 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.94 1iwfA12 MET 26 H -0.00 0.07 -0.11 -0.55 8.47 7.89 1iwfA12 MET 26 HA -0.00 0.24 0.72 -0.75 4.52 4.72 1iwfA12 MET 26 HB2 -0.00 0.04 -0.04 -0.04 2.15 2.11 1iwfA12 MET 26 HB3 -0.00 -0.15 0.11 -0.04 2.03 1.95 1iwfA12 MET 26 HG2 -0.00 0.14 -0.24 -0.04 2.63 2.48 1iwfA12 MET 26 HG3 -0.00 -0.16 -0.44 -0.04 2.56 1.92 1iwfA12 MET 26 HE3 -0.00 0.00 -0.02 -0.04 2.10 2.04 1iwfA12 SER 27 H -0.00 0.10 0.06 -0.55 8.46 8.08 1iwfA12 SER 27 HA -0.00 -0.01 0.32 -0.75 4.49 4.04 1iwfA12 SER 27 HB2 -0.00 0.07 -0.37 -0.04 3.95 3.60 1iwfA12 SER 27 HB3 -0.00 -0.02 0.17 -0.04 3.93 4.04 1iwfA12 LYS 28 H -0.00 0.09 -0.11 -0.55 8.42 7.84 1iwfA12 LYS 28 HA -0.00 0.21 0.75 -0.75 4.32 4.52 1iwfA12 LYS 28 HB2 -0.00 0.04 -0.13 -0.04 1.87 1.73 1iwfA12 LYS 28 HB3 -0.00 -0.02 0.15 -0.04 1.79 1.88 1iwfA12 LYS 28 HG2 -0.00 0.02 -0.12 -0.04 1.46 1.32 1iwfA12 LYS 28 HG3 -0.00 0.01 -0.11 -0.04 1.46 1.32 1iwfA12 LYS 28 HD2 -0.00 -0.01 -0.06 -0.04 1.69 1.58 1iwfA12 LYS 28 HD3 -0.00 0.05 -0.07 -0.04 1.68 1.61 1iwfA12 LYS 28 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.92 1iwfA12 LYS 28 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1iwfA12 LYS 29 H -0.00 0.25 -0.18 -0.55 8.42 7.94 1iwfA12 LYS 29 HA -0.00 0.06 0.32 -0.75 4.32 3.95 1iwfA12 LYS 29 HB2 -0.00 -0.02 0.09 -0.04 1.87 1.91 1iwfA12 LYS 29 HB3 -0.00 -0.03 0.06 -0.04 1.79 1.78 1iwfA12 LYS 29 HG2 -0.00 0.00 -0.01 -0.04 1.46 1.41 1iwfA12 LYS 29 HG3 -0.00 -0.01 -0.07 -0.04 1.46 1.34 1iwfA12 LYS 29 HD2 -0.00 0.01 -0.04 -0.04 1.69 1.62 1iwfA12 LYS 29 HD3 -0.00 0.10 -0.03 -0.04 1.68 1.71 1iwfA12 LYS 29 HE2 -0.00 -0.11 -0.02 -0.04 2.99 2.82 1iwfA12 LYS 29 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 1iwfA12 LYS 30 H -0.00 0.01 -0.07 -0.55 8.42 7.80 1iwfA12 LYS 30 HA -0.00 0.22 0.60 -0.75 4.32 4.39 1iwfA12 LYS 30 HB2 -0.00 0.09 -0.25 -0.04 1.87 1.66 1iwfA12 LYS 30 HB3 -0.00 -0.21 0.08 -0.04 1.79 1.62 1iwfA12 LYS 30 HG2 -0.00 -0.04 -0.03 -0.04 1.46 1.36 1iwfA12 LYS 30 HG3 -0.00 0.00 -0.13 -0.04 1.46 1.29 1iwfA12 LYS 30 HD2 -0.00 -0.01 0.05 -0.04 1.69 1.69 1iwfA12 LYS 30 HD3 -0.00 0.21 0.15 -0.04 1.68 2.00 1iwfA12 LYS 30 HE2 -0.00 0.01 0.01 -0.04 2.99 2.98 1iwfA12 LYS 30 HE3 -0.00 -0.05 -0.00 -0.04 2.99 2.90 1iwfA12 ALA 31 H -0.00 0.00 0.08 -0.55 8.40 7.93 1iwfA12 ALA 31 HA -0.00 0.29 0.87 -0.75 4.34 4.75 1iwfA12 ALA 31 HB3 -0.00 -0.02 0.04 -0.04 1.41 1.38 1iwfA12 GLY 32 H -0.00 0.05 0.16 -0.55 8.43 8.09 1iwfA12 GLY 32 HA2 -0.00 0.02 0.31 -0.51 4.01 3.82 1iwfA12 GLY 32 HA3 -0.00 0.22 0.72 -0.51 4.01 4.44 1iwfA12 ARG 33 H -0.00 0.02 0.03 -0.55 8.46 7.96 1iwfA12 ARG 33 HA -0.00 0.21 0.81 -0.75 4.34 4.60 1iwfA12 ARG 33 HB2 -0.00 -0.08 0.10 -0.04 1.90 1.88 1iwfA12 ARG 33 HB3 -0.00 0.02 0.15 -0.04 1.80 1.93 1iwfA12 ARG 33 HG2 -0.00 0.01 -0.01 -0.04 1.67 1.62 1iwfA12 ARG 33 HG3 -0.00 0.09 -0.07 -0.04 1.67 1.65 1iwfA12 ARG 33 HD2 -0.00 -0.07 -0.06 -0.04 3.22 3.05 1iwfA12 ARG 33 HD3 -0.00 0.00 -0.02 -0.04 3.22 3.17 1iwfA12 GLY 34 H -0.00 0.31 -0.09 -0.55 8.43 8.10 1iwfA12 GLY 34 HA2 -0.00 0.18 0.44 -0.51 4.01 4.12 1iwfA12 GLY 34 HA3 -0.00 0.03 0.09 -0.51 4.01 3.63