============================================================================= 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 -0.739 5.041 -2.428 -99.200 -91.000 TYR 17 0.840 2.385 -1.858 -3.859 -99.200 -91.000 TYR 19 0.840 9.029 -0.366 3.343 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ckwA9 MET 1 HA 0.00 -0.02 0.25 -0.75 4.52 4.00 1ckwA9 MET 1 HB2 0.00 0.03 0.08 -0.04 2.15 2.22 1ckwA9 MET 1 HB3 0.00 0.00 0.16 -0.04 2.03 2.15 1ckwA9 MET 1 HG2 0.00 0.00 -0.00 -0.04 2.63 2.59 1ckwA9 MET 1 HG3 0.00 -0.16 -0.05 -0.04 2.56 2.32 1ckwA9 MET 1 HE3 0.00 0.01 0.01 -0.04 2.10 2.07 1ckwA9 PRO 2 HA 0.00 0.13 0.46 -0.51 4.44 4.53 1ckwA9 PRO 2 HB2 0.01 -0.08 0.09 -0.04 2.28 2.26 1ckwA9 PRO 2 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 1ckwA9 PRO 2 HG2 0.01 -0.01 0.04 -0.04 2.03 2.03 1ckwA9 PRO 2 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 1ckwA9 PRO 2 HD2 0.01 0.07 0.20 -0.04 3.68 3.91 1ckwA9 PRO 2 HD3 0.01 0.20 0.16 -0.04 3.65 3.98 1ckwA9 GLY 3 H 0.00 0.05 -0.62 -0.55 8.43 7.32 1ckwA9 GLY 3 HA2 0.00 0.09 0.24 -0.51 4.01 3.84 1ckwA9 GLY 3 HA3 0.00 0.19 0.81 -0.51 4.01 4.50 1ckwA9 THR 4 H 0.00 0.24 0.09 -0.55 8.28 8.07 1ckwA9 THR 4 HA 0.01 0.14 0.77 -0.75 4.39 4.55 1ckwA9 THR 4 HB 0.00 0.06 0.05 -0.04 4.32 4.39 1ckwA9 THR 4 HG23 0.00 0.03 -0.03 -0.04 1.22 1.18 1ckwA9 ILE 5 H 0.01 0.23 -0.56 -0.55 8.25 7.38 1ckwA9 ILE 5 HA 0.01 0.16 0.54 -0.75 4.18 4.13 1ckwA9 ILE 5 HB 0.01 0.03 0.06 -0.04 1.89 1.94 1ckwA9 ILE 5 HG12 0.00 -0.12 0.02 -0.04 1.49 1.34 1ckwA9 ILE 5 HG13 0.00 0.10 0.05 -0.04 1.21 1.32 1ckwA9 ILE 5 HG23 0.01 0.01 -0.04 -0.04 0.93 0.87 1ckwA9 ILE 5 HD13 0.00 0.02 0.02 -0.04 0.88 0.87 1ckwA9 LYS 6 H 0.01 0.17 -0.06 -0.55 8.42 7.99 1ckwA9 LYS 6 HA 0.01 0.18 0.80 -0.75 4.32 4.56 1ckwA9 LYS 6 HB2 0.01 0.04 0.04 -0.04 1.87 1.92 1ckwA9 LYS 6 HB3 0.02 0.04 0.03 -0.04 1.79 1.84 1ckwA9 LYS 6 HG2 0.01 0.05 -0.01 -0.04 1.46 1.48 1ckwA9 LYS 6 HG3 0.01 0.04 -0.11 -0.04 1.46 1.35 1ckwA9 LYS 6 HD2 0.01 -0.09 -0.09 -0.04 1.69 1.48 1ckwA9 LYS 6 HD3 0.01 0.05 -0.02 -0.04 1.68 1.68 1ckwA9 LYS 6 HE2 0.01 0.01 -0.05 -0.04 2.99 2.91 1ckwA9 LYS 6 HE3 0.01 0.03 -0.03 -0.04 2.99 2.96 1ckwA9 GLU 7 H 0.01 0.04 -0.21 -0.55 8.60 7.89 1ckwA9 GLU 7 HA 0.02 0.14 0.44 -0.75 4.29 4.14 1ckwA9 GLU 7 HB2 0.01 -0.07 0.15 -0.04 2.09 2.14 1ckwA9 GLU 7 HB3 0.01 0.06 -0.04 -0.04 1.99 1.98 1ckwA9 GLU 7 HG2 0.01 0.03 0.05 -0.04 2.34 2.39 1ckwA9 GLU 7 HG3 0.01 -0.03 0.02 -0.04 2.34 2.30 1ckwA9 ASN 8 H 0.01 0.13 -0.44 -0.55 8.53 7.68 1ckwA9 ASN 8 HA 0.01 0.19 0.70 -0.75 4.76 4.90 1ckwA9 ASN 8 HB2 0.01 0.03 0.05 -0.04 2.88 2.93 1ckwA9 ASN 8 HB3 0.01 0.07 0.03 -0.04 2.79 2.85 1ckwA9 ASN 8 HD21 0.00 0.02 0.01 -0.04 7.03 7.02 1ckwA9 ASN 8 HD22 0.00 0.01 -0.01 -0.04 7.74 7.70 1ckwA9 ILE 9 H 0.01 0.17 -0.20 -0.55 8.25 7.68 1ckwA9 ILE 9 HA -0.00 0.07 0.44 -0.75 4.18 3.94 1ckwA9 ILE 9 HB 0.01 -0.00 0.15 -0.04 1.89 2.01 1ckwA9 ILE 9 HG12 0.01 0.03 0.21 -0.04 1.49 1.70 1ckwA9 ILE 9 HG13 0.01 0.04 0.15 -0.04 1.21 1.36 1ckwA9 ILE 9 HG23 0.00 -0.00 -0.02 -0.04 0.93 0.86 1ckwA9 ILE 9 HD13 0.00 -0.01 0.03 -0.04 0.88 0.86 1ckwA9 ILE 10 H 0.02 0.42 -0.26 -0.55 8.25 7.89 1ckwA9 ILE 10 HA -0.01 0.03 0.30 -0.75 4.18 3.74 1ckwA9 ILE 10 HB 0.07 0.08 0.04 -0.04 1.89 2.04 1ckwA9 ILE 10 HG12 0.03 -0.04 0.04 -0.04 1.49 1.48 1ckwA9 ILE 10 HG13 0.03 0.10 0.15 -0.04 1.21 1.44 1ckwA9 ILE 10 HG23 0.26 -0.00 -0.18 -0.04 0.93 0.97 1ckwA9 ILE 10 HD13 0.06 -0.02 -0.03 -0.04 0.88 0.84 1ckwA9 GLY 11 H 0.05 0.21 -0.61 -0.55 8.43 7.52 1ckwA9 GLY 11 HA2 0.12 0.05 0.40 -0.51 4.01 4.07 1ckwA9 GLY 11 HA3 0.03 0.08 0.27 -0.51 4.01 3.88 1ckwA9 VAL 12 H -0.01 0.33 -0.27 -0.55 8.24 7.74 1ckwA9 VAL 12 HA -0.04 0.01 0.56 -0.75 4.13 3.91 1ckwA9 VAL 12 HB -0.03 0.09 0.22 -0.04 2.12 2.36 1ckwA9 VAL 12 HG13 -0.02 -0.02 0.02 -0.04 0.97 0.91 1ckwA9 VAL 12 HG23 -0.01 -0.02 0.01 -0.04 0.95 0.89 1ckwA9 SER 13 H -0.11 0.74 -0.14 -0.55 8.46 8.40 1ckwA9 SER 13 HA -0.86 0.05 0.63 -0.75 4.49 3.56 1ckwA9 SER 13 HB2 -0.11 0.07 0.04 -0.04 3.95 3.90 1ckwA9 SER 13 HB3 -0.10 -0.01 0.15 -0.04 3.93 3.94 1ckwA9 TYR 14 H -0.16 0.15 -0.83 -0.55 8.29 6.91 1ckwA9 TYR 14 HA -0.11 0.16 0.91 -0.75 4.56 4.78 1ckwA9 TYR 14 HB2 -0.09 0.17 0.15 -0.04 3.06 3.25 1ckwA9 TYR 14 HB3 -0.08 -0.04 -0.01 -0.04 2.98 2.81 1ckwA9 TYR 14 HD2 -0.02 -0.00 -0.04 -0.04 7.15 7.05 1ckwA9 TYR 14 HE2 0.01 -0.03 -0.01 -0.04 6.85 6.78 1ckwA9 ASP 15 H -0.10 0.21 0.05 -0.55 8.40 8.01 1ckwA9 ASP 15 HA -0.12 0.18 0.75 -0.75 4.63 4.69 1ckwA9 ASP 15 HB2 -0.05 0.16 0.22 -0.04 2.71 3.00 1ckwA9 ASP 15 HB3 -0.05 0.01 0.01 -0.04 2.70 2.63 1ckwA9 GLU 16 H -0.09 0.31 0.14 -0.55 8.60 8.42 1ckwA9 GLU 16 HA 0.38 0.06 0.36 -0.75 4.29 4.34 1ckwA9 GLU 16 HB2 -0.12 0.24 0.24 -0.04 2.09 2.41 1ckwA9 GLU 16 HB3 0.15 0.01 -0.06 -0.04 1.99 2.05 1ckwA9 GLU 16 HG2 0.10 -0.01 0.08 -0.04 2.34 2.47 1ckwA9 GLU 16 HG3 0.10 -0.01 0.09 -0.04 2.34 2.47 1ckwA9 TYR 17 H -0.22 0.05 -0.74 -0.55 8.29 6.83 1ckwA9 TYR 17 HA 0.06 0.12 0.56 -0.75 4.56 4.54 1ckwA9 TYR 17 HB2 0.02 0.03 -0.01 -0.04 3.06 3.07 1ckwA9 TYR 17 HB3 0.01 0.02 -0.01 -0.04 2.98 2.96 1ckwA9 TYR 17 HD2 -0.04 0.00 -0.26 -0.04 7.15 6.81 1ckwA9 TYR 17 HE2 -0.05 -0.01 0.02 -0.04 6.85 6.76 1ckwA9 ARG 18 H 0.14 0.29 -0.16 -0.55 8.46 8.17 1ckwA9 ARG 18 HA 0.09 0.01 0.33 -0.75 4.34 4.02 1ckwA9 ARG 18 HB2 0.06 0.29 0.27 -0.04 1.90 2.48 1ckwA9 ARG 18 HB3 -0.06 0.01 0.02 -0.04 1.80 1.73 1ckwA9 ARG 18 HG2 0.02 0.01 0.08 -0.04 1.67 1.73 1ckwA9 ARG 18 HG3 0.06 -0.03 0.09 -0.04 1.67 1.74 1ckwA9 ARG 18 HD2 -0.00 -0.03 0.03 -0.04 3.22 3.18 1ckwA9 ARG 18 HD3 -0.03 0.03 0.04 -0.04 3.22 3.22 1ckwA9 TYR 19 H 0.15 0.34 -1.04 -0.55 8.29 7.20 1ckwA9 TYR 19 HA 0.03 -0.02 0.31 -0.75 4.56 4.13 1ckwA9 TYR 19 HB2 0.05 0.07 0.09 -0.04 3.06 3.22 1ckwA9 TYR 19 HB3 0.05 -0.04 -0.05 -0.04 2.98 2.89 1ckwA9 TYR 19 HD2 0.01 -0.08 -0.13 -0.04 7.15 6.91 1ckwA9 TYR 19 HE2 0.00 -0.02 -0.05 -0.04 6.85 6.75 1ckwA9 ARG 20 H 0.20 0.73 -0.14 -0.55 8.46 8.70 1ckwA9 ARG 20 HA 0.09 -0.08 0.55 -0.75 4.34 4.14 1ckwA9 ARG 20 HB2 0.09 0.08 0.09 -0.04 1.90 2.11 1ckwA9 ARG 20 HB3 0.05 -0.08 0.11 -0.04 1.80 1.85 1ckwA9 ARG 20 HG2 0.10 -0.05 0.10 -0.04 1.67 1.78 1ckwA9 ARG 20 HG3 0.17 0.13 0.28 -0.04 1.67 2.21 1ckwA9 ARG 20 HD2 0.04 -0.02 0.03 -0.04 3.22 3.23 1ckwA9 ARG 20 HD3 0.02 -0.01 0.04 -0.04 3.22 3.22 1ckwA9 SER 21 H 0.10 0.34 -0.42 -0.55 8.46 7.93 1ckwA9 SER 21 HA 0.05 0.13 0.64 -0.75 4.49 4.55 1ckwA9 SER 21 HB2 0.05 -0.09 0.05 -0.04 3.95 3.93 1ckwA9 SER 21 HB3 0.05 0.06 0.14 -0.04 3.93 4.14 1ckwA9 VAL 22 H 0.09 0.03 -0.82 -0.55 8.24 6.99 1ckwA9 VAL 22 HA 0.05 0.10 0.65 -0.75 4.13 4.17 1ckwA9 VAL 22 HB 0.04 0.03 -0.07 -0.04 2.12 2.08 1ckwA9 VAL 22 HG13 0.15 -0.05 -0.03 -0.04 0.97 1.00 1ckwA9 VAL 22 HG23 0.10 -0.04 -0.10 -0.04 0.95 0.87 1ckwA9 ILE 23 H 0.13 0.54 0.25 -0.55 8.25 8.62 1ckwA9 ILE 23 HA 0.06 0.08 0.66 -0.75 4.18 4.23 1ckwA9 ILE 23 HB 0.03 -0.08 0.15 -0.04 1.89 1.95 1ckwA9 ILE 23 HG12 0.08 -0.06 0.02 -0.04 1.49 1.49 1ckwA9 ILE 23 HG13 0.26 0.19 0.22 -0.04 1.21 1.84 1ckwA9 ILE 23 HG23 -0.01 -0.03 0.00 -0.04 0.93 0.85 1ckwA9 ILE 23 HD13 -0.15 -0.06 -0.03 -0.04 0.88 0.60 1ckwA9 LYS 24 H 0.05 0.08 0.17 -0.55 8.42 8.17 1ckwA9 LYS 24 HA 0.02 -0.04 0.42 -0.75 4.32 3.96 1ckwA9 LYS 24 HB2 0.02 -0.06 0.17 -0.04 1.87 1.96 1ckwA9 LYS 24 HB3 0.03 0.30 0.20 -0.04 1.79 2.29 1ckwA9 LYS 24 HG2 0.01 -0.19 0.07 -0.04 1.46 1.31 1ckwA9 LYS 24 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 1ckwA9 LYS 24 HD2 0.02 0.16 -0.07 -0.04 1.69 1.76 1ckwA9 LYS 24 HD3 0.02 -0.12 -0.22 -0.04 1.68 1.31 1ckwA9 LYS 24 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.89 1ckwA9 LYS 24 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 1ckwA9 ALA 25 H 0.01 0.04 0.09 -0.55 8.40 7.99 1ckwA9 ALA 25 HA 0.02 0.24 0.36 -0.75 4.34 4.20 1ckwA9 ALA 25 HB3 0.01 0.00 0.07 -0.04 1.41 1.45