============================================================================= 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 -3.679 -10.630 -17.816 -99.200 -91.000 TYR 10 0.840 0.798 -4.872 -21.805 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iwcA12 MET 1 HA -0.02 -0.02 0.18 -0.75 4.52 3.90 1iwcA12 MET 1 HB2 -0.02 -0.06 0.09 -0.04 2.15 2.13 1iwcA12 MET 1 HB3 -0.02 0.00 0.07 -0.04 2.03 2.04 1iwcA12 MET 1 HG2 -0.01 -0.00 0.00 -0.04 2.63 2.58 1iwcA12 MET 1 HG3 -0.01 -0.02 -0.20 -0.04 2.56 2.30 1iwcA12 MET 1 HE3 -0.00 -0.01 -0.08 -0.04 2.10 1.96 1iwcA12 GLY 2 H -0.03 0.24 0.16 -0.55 8.43 8.25 1iwcA12 GLY 2 HA2 -0.01 -0.03 0.30 -0.51 4.01 3.76 1iwcA12 GLY 2 HA3 -0.02 0.10 0.49 -0.51 4.01 4.07 1iwcA12 LYS 3 H -0.00 0.09 0.10 -0.55 8.42 8.05 1iwcA12 LYS 3 HA 0.02 -0.15 0.45 -0.75 4.32 3.89 1iwcA12 LYS 3 HB2 -0.10 0.28 0.34 -0.04 1.87 2.35 1iwcA12 LYS 3 HB3 -0.02 -0.07 0.06 -0.04 1.79 1.71 1iwcA12 LYS 3 HG2 -0.03 -0.09 -0.72 -0.04 1.46 0.57 1iwcA12 LYS 3 HG3 -0.05 0.06 -0.13 -0.04 1.46 1.31 1iwcA12 LYS 3 HD2 -0.00 -0.10 0.08 -0.04 1.69 1.62 1iwcA12 LYS 3 HD3 -0.02 0.07 -0.04 -0.04 1.68 1.65 1iwcA12 LYS 3 HE2 -0.02 0.06 -0.03 -0.04 2.99 2.96 1iwcA12 LYS 3 HE3 0.01 -0.11 0.02 -0.04 2.99 2.86 1iwcA12 ALA 4 H 0.07 -0.15 0.18 -0.55 8.40 7.96 1iwcA12 ALA 4 HA 0.21 0.15 0.49 -0.75 4.34 4.44 1iwcA12 ALA 4 HB3 0.06 0.04 -0.12 -0.04 1.41 1.34 1iwcA12 GLU 5 H 0.06 0.02 0.20 -0.55 8.60 8.34 1iwcA12 GLU 5 HA 0.05 0.21 0.56 -0.75 4.29 4.36 1iwcA12 GLU 5 HB2 0.03 0.09 0.13 -0.04 2.09 2.31 1iwcA12 GLU 5 HB3 0.04 -0.12 0.25 -0.04 1.99 2.11 1iwcA12 GLU 5 HG2 0.03 -0.00 -0.09 -0.04 2.34 2.24 1iwcA12 GLU 5 HG3 0.03 0.03 -0.10 -0.04 2.34 2.27 1iwcA12 ASN 6 H 0.06 0.08 0.11 -0.55 8.53 8.24 1iwcA12 ASN 6 HA 0.06 0.16 0.36 -0.75 4.76 4.58 1iwcA12 ASN 6 HB2 0.04 -0.09 0.11 -0.04 2.88 2.91 1iwcA12 ASN 6 HB3 0.04 0.09 -0.04 -0.04 2.79 2.83 1iwcA12 ASN 6 HD21 0.04 0.04 -0.01 -0.04 7.03 7.06 1iwcA12 ASN 6 HD22 0.02 0.04 -0.01 -0.04 7.74 7.76 1iwcA12 TYR 7 H 0.18 -0.15 -0.59 -0.55 8.29 7.18 1iwcA12 TYR 7 HA 0.07 0.11 0.30 -0.75 4.56 4.28 1iwcA12 TYR 7 HB2 0.02 -0.01 -0.11 -0.04 3.06 2.93 1iwcA12 TYR 7 HB3 0.03 -0.06 -0.08 -0.04 2.98 2.82 1iwcA12 TYR 7 HD2 0.05 -0.01 -0.00 -0.04 7.15 7.14 1iwcA12 TYR 7 HE2 0.04 0.02 -0.02 -0.04 6.85 6.85 1iwcA12 GLU 8 H 0.04 0.35 -0.11 -0.55 8.60 8.33 1iwcA12 GLU 8 HA -0.46 0.05 0.44 -0.75 4.29 3.56 1iwcA12 GLU 8 HB2 -0.02 0.17 0.21 -0.04 2.09 2.41 1iwcA12 GLU 8 HB3 -0.07 0.01 -0.02 -0.04 1.99 1.87 1iwcA12 GLU 8 HG2 -0.26 -0.02 0.05 -0.04 2.34 2.07 1iwcA12 GLU 8 HG3 0.03 0.02 0.08 -0.04 2.34 2.43 1iwcA12 LEU 9 H -0.00 0.42 -0.25 -0.55 8.37 7.99 1iwcA12 LEU 9 HA -0.02 0.03 0.36 -0.75 4.35 3.97 1iwcA12 LEU 9 HB2 0.02 0.13 0.11 -0.04 1.64 1.86 1iwcA12 LEU 9 HB3 0.04 -0.02 -0.01 -0.04 1.64 1.61 1iwcA12 LEU 9 HG 0.00 0.00 0.13 -0.04 1.64 1.73 1iwcA12 LEU 9 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.88 1iwcA12 LEU 9 HD23 0.03 -0.00 -0.01 -0.04 0.89 0.87 1iwcA12 TYR 10 H 0.04 0.29 -0.96 -0.55 8.29 7.11 1iwcA12 TYR 10 HA -0.03 0.08 0.68 -0.75 4.56 4.54 1iwcA12 TYR 10 HB2 0.00 0.03 0.11 -0.04 3.06 3.16 1iwcA12 TYR 10 HB3 -0.05 0.18 0.29 -0.04 2.98 3.36 1iwcA12 TYR 10 HD2 0.00 0.01 0.02 -0.04 7.15 7.14 1iwcA12 TYR 10 HE2 0.01 0.00 -0.04 -0.04 6.85 6.78 1iwcA12 GLN 11 H -0.13 0.38 0.15 -0.55 8.47 8.32 1iwcA12 GLN 11 HA -0.44 0.03 0.38 -0.75 4.36 3.57 1iwcA12 GLN 11 HB2 -0.16 -0.00 0.04 -0.04 2.15 1.99 1iwcA12 GLN 11 HB3 -0.16 -0.02 0.13 -0.04 2.02 1.93 1iwcA12 GLN 11 HG2 -0.39 0.07 0.17 -0.04 2.40 2.21 1iwcA12 GLN 11 HG3 -0.21 0.20 0.17 -0.04 2.39 2.51 1iwcA12 GLN 11 HE21 -0.12 0.03 -0.13 -0.04 6.97 6.71 1iwcA12 GLN 11 HE22 -0.10 -0.02 -0.03 -0.04 7.69 7.50 1iwcA12 VAL 12 H -0.14 0.23 -0.73 -0.55 8.24 7.04 1iwcA12 VAL 12 HA -0.10 0.08 0.62 -0.75 4.13 3.98 1iwcA12 VAL 12 HB -0.08 0.02 0.01 -0.04 2.12 2.03 1iwcA12 VAL 12 HG13 -0.05 -0.02 -0.13 -0.04 0.97 0.73 1iwcA12 VAL 12 HG23 -0.05 -0.02 0.00 -0.04 0.95 0.84 1iwcA12 GLU 13 H -0.11 0.25 -0.22 -0.55 8.60 7.98 1iwcA12 GLU 13 HA -0.04 0.04 0.46 -0.75 4.29 3.99 1iwcA12 GLU 13 HB2 0.01 0.08 0.24 -0.04 2.09 2.38 1iwcA12 GLU 13 HB3 -0.02 0.03 0.22 -0.04 1.99 2.19 1iwcA12 GLU 13 HG2 0.02 -0.03 -0.12 -0.04 2.34 2.17 1iwcA12 GLU 13 HG3 -0.00 0.05 0.13 -0.04 2.34 2.47 1iwcA12 LEU 14 H -0.22 0.29 -0.37 -0.55 8.37 7.53 1iwcA12 LEU 14 HA -0.10 -0.04 0.28 -0.75 4.35 3.73 1iwcA12 LEU 14 HB2 -0.15 0.05 -0.07 -0.04 1.64 1.43 1iwcA12 LEU 14 HB3 -0.13 -0.08 0.04 -0.04 1.64 1.42 1iwcA12 LEU 14 HG -0.40 0.11 0.03 -0.04 1.64 1.34 1iwcA12 LEU 14 HD13 -0.30 -0.04 0.01 -0.04 0.93 0.55 1iwcA12 LEU 14 HD23 -0.61 -0.00 -0.03 -0.04 0.89 0.21 1iwcA12 GLY 15 H -0.08 0.20 -0.81 -0.55 8.43 7.20 1iwcA12 GLY 15 HA2 -0.04 -0.06 0.36 -0.51 4.01 3.76 1iwcA12 GLY 15 HA3 -0.04 -0.05 0.21 -0.51 4.01 3.62 1iwcA12 PRO 16 HA -0.02 0.15 0.50 -0.51 4.44 4.57 1iwcA12 PRO 16 HB2 -0.01 -0.04 0.10 -0.04 2.28 2.29 1iwcA12 PRO 16 HB3 -0.01 0.05 0.11 -0.04 2.02 2.13 1iwcA12 PRO 16 HG2 -0.02 -0.10 0.09 -0.04 2.03 1.96 1iwcA12 PRO 16 HG3 -0.02 0.06 0.09 -0.04 2.03 2.13 1iwcA12 PRO 16 HD2 -0.02 0.03 0.14 -0.04 3.68 3.79 1iwcA12 PRO 16 HD3 -0.03 0.18 0.21 -0.04 3.65 3.97 1iwcA12 GLY 17 H -0.01 0.07 0.04 -0.55 8.43 7.98 1iwcA12 GLY 17 HA2 -0.01 0.22 0.57 -0.51 4.01 4.28 1iwcA12 GLY 17 HA3 -0.01 0.04 0.30 -0.51 4.01 3.83 1iwcA12 PRO 18 HA -0.01 0.07 0.46 -0.51 4.44 4.44 1iwcA12 PRO 18 HB2 -0.01 0.02 0.23 -0.04 2.28 2.48 1iwcA12 PRO 18 HB3 -0.01 0.05 0.11 -0.04 2.02 2.13 1iwcA12 PRO 18 HG2 -0.01 0.04 0.10 -0.04 2.03 2.13 1iwcA12 PRO 18 HG3 -0.01 0.06 0.09 -0.04 2.03 2.14 1iwcA12 PRO 18 HD2 -0.01 0.13 0.09 -0.04 3.68 3.86 1iwcA12 PRO 18 HD3 -0.01 0.18 0.18 -0.04 3.65 3.96 1iwcA12 SER 19 H -0.01 0.42 -0.03 -0.55 8.46 8.29 1iwcA12 SER 19 HA -0.01 0.10 0.48 -0.75 4.49 4.31 1iwcA12 SER 19 HB2 -0.01 -0.06 -0.23 -0.04 3.95 3.61 1iwcA12 SER 19 HB3 -0.01 0.01 0.19 -0.04 3.93 4.09 1iwcA12 GLY 20 H -0.01 0.02 0.08 -0.55 8.43 7.97 1iwcA12 GLY 20 HA2 -0.01 0.05 0.38 -0.51 4.01 3.92 1iwcA12 GLY 20 HA3 -0.01 0.22 0.57 -0.51 4.01 4.27 1iwcA12 ASP 21 H -0.01 0.13 0.11 -0.55 8.40 8.08 1iwcA12 ASP 21 HA -0.02 0.18 0.88 -0.75 4.63 4.93 1iwcA12 ASP 21 HB2 -0.02 0.08 0.12 -0.04 2.71 2.85 1iwcA12 ASP 21 HB3 -0.02 0.03 0.27 -0.04 2.70 2.94 1iwcA12 MET 22 H -0.01 0.20 -0.35 -0.55 8.47 7.77 1iwcA12 MET 22 HA -0.01 0.22 0.58 -0.75 4.52 4.56 1iwcA12 MET 22 HB2 -0.01 0.04 0.04 -0.04 2.15 2.18 1iwcA12 MET 22 HB3 -0.01 -0.08 0.19 -0.04 2.03 2.08 1iwcA12 MET 22 HG2 -0.01 0.06 0.01 -0.04 2.63 2.65 1iwcA12 MET 22 HG3 -0.01 0.04 -0.16 -0.04 2.56 2.40 1iwcA12 MET 22 HE3 -0.01 0.01 -0.06 -0.04 2.10 2.00 1iwcA12 ALA 23 H -0.01 0.18 0.10 -0.55 8.40 8.13 1iwcA12 ALA 23 HA -0.01 0.14 0.45 -0.75 4.34 4.17 1iwcA12 ALA 23 HB3 -0.01 0.04 0.07 -0.04 1.41 1.47 1iwcA12 ALA 24 H -0.01 -0.00 -0.51 -0.55 8.40 7.33 1iwcA12 ALA 24 HA -0.01 0.10 0.34 -0.75 4.34 4.02 1iwcA12 ALA 24 HB3 -0.01 0.05 0.05 -0.04 1.41 1.45 1iwcA12 LYS 25 H -0.01 0.24 -0.36 -0.55 8.42 7.74 1iwcA12 LYS 25 HA -0.02 0.06 0.34 -0.75 4.32 3.95 1iwcA12 LYS 25 HB2 -0.01 0.21 0.11 -0.04 1.87 2.14 1iwcA12 LYS 25 HB3 -0.01 -0.01 -0.04 -0.04 1.79 1.69 1iwcA12 LYS 25 HG2 -0.02 -0.05 0.06 -0.04 1.46 1.41 1iwcA12 LYS 25 HG3 -0.02 0.06 0.07 -0.04 1.46 1.53 1iwcA12 LYS 25 HD2 -0.02 -0.03 0.04 -0.04 1.69 1.65 1iwcA12 LYS 25 HD3 -0.02 -0.03 0.05 -0.04 1.68 1.64 1iwcA12 LYS 25 HE2 -0.03 0.04 0.00 -0.04 2.99 2.96 1iwcA12 LYS 25 HE3 -0.02 0.02 0.01 -0.04 2.99 2.96 1iwcA12 MET 26 H -0.01 0.18 -0.66 -0.55 8.47 7.43 1iwcA12 MET 26 HA -0.01 0.04 0.50 -0.75 4.52 4.30 1iwcA12 MET 26 HB2 -0.01 0.13 0.18 -0.04 2.15 2.41 1iwcA12 MET 26 HB3 -0.01 -0.05 0.01 -0.04 2.03 1.95 1iwcA12 MET 26 HG2 -0.01 -0.01 -0.00 -0.04 2.63 2.57 1iwcA12 MET 26 HG3 -0.01 0.01 0.02 -0.04 2.56 2.55 1iwcA12 MET 26 HE3 -0.00 0.01 -0.01 -0.04 2.10 2.06 1iwcA12 SER 27 H -0.01 0.48 -0.11 -0.55 8.46 8.27 1iwcA12 SER 27 HA -0.01 -0.12 0.46 -0.75 4.49 4.07 1iwcA12 SER 27 HB2 -0.01 -0.02 0.08 -0.04 3.95 3.96 1iwcA12 SER 27 HB3 -0.01 0.10 0.06 -0.04 3.93 4.04 1iwcA12 LYS 28 H -0.01 0.23 -0.64 -0.55 8.42 7.45 1iwcA12 LYS 28 HA -0.01 0.09 0.55 -0.75 4.32 4.20 1iwcA12 LYS 28 HB2 -0.01 0.10 0.16 -0.04 1.87 2.07 1iwcA12 LYS 28 HB3 -0.01 -0.01 -0.04 -0.04 1.79 1.69 1iwcA12 LYS 28 HG2 -0.02 -0.00 -0.12 -0.04 1.46 1.28 1iwcA12 LYS 28 HG3 -0.02 -0.03 -0.05 -0.04 1.46 1.31 1iwcA12 LYS 28 HD2 -0.01 0.04 0.05 -0.04 1.69 1.73 1iwcA12 LYS 28 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.57 1iwcA12 LYS 28 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.87 1iwcA12 LYS 28 HE3 -0.03 0.00 -0.03 -0.04 2.99 2.89 1iwcA12 LYS 29 H -0.01 0.32 0.01 -0.55 8.42 8.18 1iwcA12 LYS 29 HA -0.00 0.05 0.40 -0.75 4.32 4.01 1iwcA12 LYS 29 HB2 -0.01 0.09 0.22 -0.04 1.87 2.13 1iwcA12 LYS 29 HB3 -0.00 -0.07 0.12 -0.04 1.79 1.80 1iwcA12 LYS 29 HG2 -0.00 -0.01 0.02 -0.04 1.46 1.42 1iwcA12 LYS 29 HG3 -0.00 0.02 0.04 -0.04 1.46 1.47 1iwcA12 LYS 29 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.64 1iwcA12 LYS 29 HD3 -0.01 0.03 0.05 -0.04 1.68 1.71 1iwcA12 LYS 29 HE2 -0.00 -0.00 -0.00 -0.04 2.99 2.94 1iwcA12 LYS 29 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.93 1iwcA12 LYS 30 H -0.00 0.15 0.01 -0.55 8.42 8.02 1iwcA12 LYS 30 HA -0.00 -0.00 0.32 -0.75 4.32 3.88 1iwcA12 LYS 30 HB2 -0.00 -0.05 0.17 -0.04 1.87 1.95 1iwcA12 LYS 30 HB3 -0.00 0.23 -0.16 -0.04 1.79 1.82 1iwcA12 LYS 30 HG2 -0.00 -0.01 -0.15 -0.04 1.46 1.26 1iwcA12 LYS 30 HG3 -0.00 0.02 -0.16 -0.04 1.46 1.28 1iwcA12 LYS 30 HD2 -0.00 0.03 0.07 -0.04 1.69 1.74 1iwcA12 LYS 30 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 1iwcA12 LYS 30 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1iwcA12 LYS 30 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.90 1iwcA12 ALA 31 H -0.00 0.45 0.14 -0.55 8.40 8.44 1iwcA12 ALA 31 HA -0.00 0.05 0.42 -0.75 4.34 4.05 1iwcA12 ALA 31 HB3 -0.00 -0.03 -0.08 -0.04 1.41 1.26 1iwcA12 GLY 32 H -0.00 0.09 -0.14 -0.55 8.43 7.84 1iwcA12 GLY 32 HA2 -0.00 0.23 0.80 -0.51 4.01 4.53 1iwcA12 GLY 32 HA3 -0.00 -0.01 0.24 -0.51 4.01 3.73 1iwcA12 ARG 33 H -0.00 0.00 -0.70 -0.55 8.46 7.21 1iwcA12 ARG 33 HA 0.00 -0.03 0.31 -0.75 4.34 3.86 1iwcA12 ARG 33 HB2 -0.00 -0.03 -0.35 -0.04 1.90 1.48 1iwcA12 ARG 33 HB3 0.00 0.14 0.28 -0.04 1.80 2.18 1iwcA12 ARG 33 HG2 0.00 -0.02 -0.02 -0.04 1.67 1.60 1iwcA12 ARG 33 HG3 0.00 -0.00 -0.04 -0.04 1.67 1.58 1iwcA12 ARG 33 HD2 0.00 0.02 0.01 -0.04 3.22 3.21 1iwcA12 ARG 33 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 1iwcA12 GLY 34 H -0.00 0.11 -0.03 -0.55 8.43 7.96 1iwcA12 GLY 34 HA2 0.00 0.27 0.70 -0.51 4.01 4.47 1iwcA12 GLY 34 HA3 -0.00 0.06 0.12 -0.51 4.01 3.68