============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 14 0.840 0.666 4.785 -4.410 -99.200 -91.000 TYR 17 0.840 2.533 -0.473 -5.527 -99.200 -91.000 TYR 19 0.840 7.591 -0.119 2.384 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ckwA13 MET 1 HA -0.00 -0.02 0.20 -0.75 4.52 3.95 1ckwA13 MET 1 HB2 -0.00 0.04 0.07 -0.04 2.15 2.22 1ckwA13 MET 1 HB3 -0.00 -0.01 0.15 -0.04 2.03 2.13 1ckwA13 MET 1 HG2 -0.00 -0.19 -0.09 -0.04 2.63 2.31 1ckwA13 MET 1 HG3 -0.00 0.05 0.01 -0.04 2.56 2.58 1ckwA13 MET 1 HE3 -0.00 0.02 -0.03 -0.04 2.10 2.04 1ckwA13 PRO 2 HA -0.00 0.13 0.50 -0.51 4.44 4.56 1ckwA13 PRO 2 HB2 -0.00 -0.02 0.15 -0.04 2.28 2.37 1ckwA13 PRO 2 HB3 -0.00 0.07 0.12 -0.04 2.02 2.17 1ckwA13 PRO 2 HG2 -0.00 0.01 -0.01 -0.04 2.03 1.99 1ckwA13 PRO 2 HG3 -0.00 0.07 0.06 -0.04 2.03 2.12 1ckwA13 PRO 2 HD2 -0.00 0.06 0.14 -0.04 3.68 3.83 1ckwA13 PRO 2 HD3 -0.00 0.27 0.15 -0.04 3.65 4.03 1ckwA13 GLY 3 H -0.00 0.17 -0.80 -0.55 8.43 7.26 1ckwA13 GLY 3 HA2 -0.00 0.10 0.58 -0.51 4.01 4.18 1ckwA13 GLY 3 HA3 -0.00 0.10 0.28 -0.51 4.01 3.88 1ckwA13 THR 4 H -0.00 0.31 -0.80 -0.55 8.28 7.24 1ckwA13 THR 4 HA -0.00 0.14 0.57 -0.75 4.39 4.35 1ckwA13 THR 4 HB -0.00 0.13 0.06 -0.04 4.32 4.46 1ckwA13 THR 4 HG23 -0.00 0.01 0.00 -0.04 1.22 1.19 1ckwA13 ILE 5 H -0.00 0.23 -0.14 -0.55 8.25 7.79 1ckwA13 ILE 5 HA -0.00 0.12 0.84 -0.75 4.18 4.38 1ckwA13 ILE 5 HB 0.00 0.07 0.04 -0.04 1.89 1.97 1ckwA13 ILE 5 HG12 -0.00 0.03 -0.06 -0.04 1.49 1.42 1ckwA13 ILE 5 HG13 -0.00 -0.04 0.00 -0.04 1.21 1.14 1ckwA13 ILE 5 HG23 0.00 0.01 0.06 -0.04 0.93 0.96 1ckwA13 ILE 5 HD13 0.00 0.03 0.02 -0.04 0.88 0.89 1ckwA13 LYS 6 H -0.00 0.09 -0.26 -0.55 8.42 7.69 1ckwA13 LYS 6 HA 0.00 0.21 0.71 -0.75 4.32 4.48 1ckwA13 LYS 6 HB2 0.00 -0.05 0.07 -0.04 1.87 1.85 1ckwA13 LYS 6 HB3 -0.00 0.06 0.12 -0.04 1.79 1.93 1ckwA13 LYS 6 HG2 0.01 0.03 0.08 -0.04 1.46 1.53 1ckwA13 LYS 6 HG3 0.00 0.00 -0.05 -0.04 1.46 1.38 1ckwA13 LYS 6 HD2 0.00 0.01 -0.00 -0.04 1.69 1.67 1ckwA13 LYS 6 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1ckwA13 LYS 6 HE2 0.00 0.00 0.05 -0.04 2.99 3.00 1ckwA13 LYS 6 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 1ckwA13 GLU 7 H -0.01 -0.12 -0.60 -0.55 8.60 7.32 1ckwA13 GLU 7 HA -0.01 0.23 0.81 -0.75 4.29 4.56 1ckwA13 GLU 7 HB2 -0.01 0.08 -0.10 -0.04 2.09 2.02 1ckwA13 GLU 7 HB3 -0.01 0.01 0.07 -0.04 1.99 2.02 1ckwA13 GLU 7 HG2 -0.02 -0.03 0.04 -0.04 2.34 2.29 1ckwA13 GLU 7 HG3 -0.01 0.02 0.01 -0.04 2.34 2.32 1ckwA13 ASN 8 H -0.01 0.12 0.00 -0.55 8.53 8.09 1ckwA13 ASN 8 HA -0.02 0.21 0.79 -0.75 4.76 4.99 1ckwA13 ASN 8 HB2 -0.01 0.04 0.13 -0.04 2.88 3.00 1ckwA13 ASN 8 HB3 -0.01 0.10 0.25 -0.04 2.79 3.08 1ckwA13 ASN 8 HD21 -0.01 0.02 0.04 -0.04 7.03 7.04 1ckwA13 ASN 8 HD22 -0.01 0.02 0.01 -0.04 7.74 7.72 1ckwA13 ILE 9 H -0.01 0.20 0.14 -0.55 8.25 8.03 1ckwA13 ILE 9 HA -0.02 0.06 0.39 -0.75 4.18 3.85 1ckwA13 ILE 9 HB -0.00 0.32 0.13 -0.04 1.89 2.30 1ckwA13 ILE 9 HG12 -0.01 -0.03 0.31 -0.04 1.49 1.73 1ckwA13 ILE 9 HG13 -0.00 0.02 0.14 -0.04 1.21 1.33 1ckwA13 ILE 9 HG23 -0.00 -0.00 0.08 -0.04 0.93 0.96 1ckwA13 ILE 9 HD13 -0.01 0.01 0.05 -0.04 0.88 0.89 1ckwA13 ILE 10 H -0.01 -0.03 -0.99 -0.55 8.25 6.67 1ckwA13 ILE 10 HA 0.02 0.10 0.37 -0.75 4.18 3.92 1ckwA13 ILE 10 HB -0.01 0.08 -0.24 -0.04 1.89 1.68 1ckwA13 ILE 10 HG12 0.03 0.01 -0.07 -0.04 1.49 1.41 1ckwA13 ILE 10 HG13 0.01 -0.09 -0.27 -0.04 1.21 0.81 1ckwA13 ILE 10 HG23 0.02 0.01 -0.19 -0.04 0.93 0.73 1ckwA13 ILE 10 HD13 0.00 0.02 -0.06 -0.04 0.88 0.80 1ckwA13 GLY 11 H -0.02 0.34 -0.19 -0.55 8.43 8.01 1ckwA13 GLY 11 HA2 -0.01 0.03 0.44 -0.51 4.01 3.95 1ckwA13 GLY 11 HA3 -0.04 0.11 0.32 -0.51 4.01 3.89 1ckwA13 VAL 12 H -0.05 0.34 -0.39 -0.55 8.24 7.59 1ckwA13 VAL 12 HA -0.12 0.02 0.35 -0.75 4.13 3.63 1ckwA13 VAL 12 HB -0.05 0.23 0.12 -0.04 2.12 2.38 1ckwA13 VAL 12 HG13 -0.06 -0.01 -0.07 -0.04 0.97 0.79 1ckwA13 VAL 12 HG23 -0.04 -0.01 0.00 -0.04 0.95 0.86 1ckwA13 SER 13 H -0.08 0.36 -0.52 -0.55 8.46 7.67 1ckwA13 SER 13 HA -0.28 0.09 0.64 -0.75 4.49 4.19 1ckwA13 SER 13 HB2 0.02 0.17 0.16 -0.04 3.95 4.26 1ckwA13 SER 13 HB3 0.09 -0.04 0.03 -0.04 3.93 3.97 1ckwA13 TYR 14 H -0.08 0.36 -0.03 -0.55 8.29 7.98 1ckwA13 TYR 14 HA -0.43 0.05 0.53 -0.75 4.56 3.95 1ckwA13 TYR 14 HB2 -0.09 0.08 0.15 -0.04 3.06 3.17 1ckwA13 TYR 14 HB3 -0.11 0.02 -0.02 -0.04 2.98 2.83 1ckwA13 TYR 14 HD2 0.06 0.01 -0.01 -0.04 7.15 7.16 1ckwA13 TYR 14 HE2 0.07 0.01 -0.01 -0.04 6.85 6.88 1ckwA13 ASP 15 H -0.29 0.63 -0.21 -0.55 8.40 7.99 1ckwA13 ASP 15 HA -0.37 0.04 0.34 -0.75 4.63 3.89 1ckwA13 ASP 15 HB2 -0.37 0.13 0.11 -0.04 2.71 2.54 1ckwA13 ASP 15 HB3 -0.98 -0.01 -0.09 -0.04 2.70 1.58 1ckwA13 GLU 16 H -0.57 0.30 -0.32 -0.55 8.60 7.46 1ckwA13 GLU 16 HA -0.18 0.03 0.37 -0.75 4.29 3.76 1ckwA13 GLU 16 HB2 -0.34 0.13 0.16 -0.04 2.09 2.01 1ckwA13 GLU 16 HB3 -0.05 0.01 -0.03 -0.04 1.99 1.89 1ckwA13 GLU 16 HG2 0.03 -0.02 0.03 -0.04 2.34 2.34 1ckwA13 GLU 16 HG3 0.01 -0.03 0.06 -0.04 2.34 2.34 1ckwA13 TYR 17 H -0.83 0.31 -0.33 -0.55 8.29 6.89 1ckwA13 TYR 17 HA -0.08 0.02 0.48 -0.75 4.56 4.24 1ckwA13 TYR 17 HB2 -0.36 0.10 0.12 -0.04 3.06 2.88 1ckwA13 TYR 17 HB3 -0.22 -0.03 0.09 -0.04 2.98 2.78 1ckwA13 TYR 17 HD2 -0.54 -0.08 -0.05 -0.04 7.15 6.44 1ckwA13 TYR 17 HE2 -0.12 -0.08 -0.08 -0.04 6.85 6.53 1ckwA13 ARG 18 H -0.07 0.66 -0.13 -0.55 8.46 8.36 1ckwA13 ARG 18 HA 0.11 0.04 0.50 -0.75 4.34 4.24 1ckwA13 ARG 18 HB2 0.11 0.11 0.11 -0.04 1.90 2.19 1ckwA13 ARG 18 HB3 0.14 0.00 0.04 -0.04 1.80 1.94 1ckwA13 ARG 18 HG2 0.11 -0.00 0.09 -0.04 1.67 1.83 1ckwA13 ARG 18 HG3 0.16 -0.03 0.02 -0.04 1.67 1.78 1ckwA13 ARG 18 HD2 0.09 -0.02 0.01 -0.04 3.22 3.26 1ckwA13 ARG 18 HD3 0.12 -0.01 0.01 -0.04 3.22 3.30 1ckwA13 TYR 19 H 0.16 0.17 -1.08 -0.55 8.29 6.99 1ckwA13 TYR 19 HA 0.01 0.08 0.80 -0.75 4.56 4.69 1ckwA13 TYR 19 HB2 -0.01 0.13 0.28 -0.04 3.06 3.42 1ckwA13 TYR 19 HB3 0.00 -0.09 -0.02 -0.04 2.98 2.83 1ckwA13 TYR 19 HD2 -0.01 0.02 -0.32 -0.04 7.15 6.80 1ckwA13 TYR 19 HE2 -0.01 -0.02 -0.06 -0.04 6.85 6.72 1ckwA13 ARG 20 H 0.16 0.55 0.14 -0.55 8.46 8.75 1ckwA13 ARG 20 HA 0.07 0.01 0.41 -0.75 4.34 4.07 1ckwA13 ARG 20 HB2 0.08 0.12 0.19 -0.04 1.90 2.24 1ckwA13 ARG 20 HB3 0.05 -0.04 0.05 -0.04 1.80 1.82 1ckwA13 ARG 20 HG2 0.07 -0.04 0.08 -0.04 1.67 1.74 1ckwA13 ARG 20 HG3 0.11 0.20 0.13 -0.04 1.67 2.06 1ckwA13 ARG 20 HD2 0.05 -0.01 0.02 -0.04 3.22 3.23 1ckwA13 ARG 20 HD3 0.05 0.01 0.03 -0.04 3.22 3.27 1ckwA13 SER 21 H 0.08 0.25 -0.45 -0.55 8.46 7.79 1ckwA13 SER 21 HA 0.03 -0.01 0.53 -0.75 4.49 4.28 1ckwA13 SER 21 HB2 0.04 -0.01 0.05 -0.04 3.95 3.99 1ckwA13 SER 21 HB3 0.06 0.06 -0.05 -0.04 3.93 3.96 1ckwA13 VAL 22 H 0.04 0.32 -0.89 -0.55 8.24 7.15 1ckwA13 VAL 22 HA 0.00 0.26 0.62 -0.75 4.13 4.26 1ckwA13 VAL 22 HB 0.02 0.05 -0.05 -0.04 2.12 2.09 1ckwA13 VAL 22 HG13 0.07 -0.05 -0.03 -0.04 0.97 0.92 1ckwA13 VAL 22 HG23 -0.07 -0.04 -0.07 -0.04 0.95 0.73 1ckwA13 ILE 23 H -0.08 0.18 0.20 -0.55 8.25 7.99 1ckwA13 ILE 23 HA -0.10 0.00 0.34 -0.75 4.18 3.68 1ckwA13 ILE 23 HB -0.10 0.01 0.05 -0.04 1.89 1.80 1ckwA13 ILE 23 HG12 -0.37 -0.03 0.05 -0.04 1.49 1.10 1ckwA13 ILE 23 HG13 -0.28 0.01 0.10 -0.04 1.21 0.99 1ckwA13 ILE 23 HG23 -0.08 -0.01 -0.01 -0.04 0.93 0.79 1ckwA13 ILE 23 HD13 -1.11 -0.01 0.10 -0.04 0.88 -0.18 1ckwA13 LYS 24 H -0.00 0.01 -0.82 -0.55 8.42 7.05 1ckwA13 LYS 24 HA -0.01 0.15 0.90 -0.75 4.32 4.61 1ckwA13 LYS 24 HB2 0.02 -0.04 0.14 -0.04 1.87 1.96 1ckwA13 LYS 24 HB3 0.01 -0.04 0.14 -0.04 1.79 1.86 1ckwA13 LYS 24 HG2 0.01 0.00 0.01 -0.04 1.46 1.44 1ckwA13 LYS 24 HG3 0.01 0.02 -0.16 -0.04 1.46 1.29 1ckwA13 LYS 24 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.61 1ckwA13 LYS 24 HD3 0.02 -0.02 0.03 -0.04 1.68 1.67 1ckwA13 LYS 24 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 1ckwA13 LYS 24 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1ckwA13 ALA 25 H 0.01 0.32 0.12 -0.55 8.40 8.30 1ckwA13 ALA 25 HA 0.00 0.23 0.68 -0.75 4.34 4.50 1ckwA13 ALA 25 HB3 0.01 -0.01 0.05 -0.04 1.41 1.42