============================================================================= 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 0.159 6.100 -2.205 -99.200 -91.000 TYR 17 0.840 4.263 4.113 -4.829 -99.200 -91.000 TYR 19 0.840 9.395 2.348 2.481 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ckwA5 MET 1 HA -0.01 -0.03 0.23 -0.75 4.52 3.96 1ckwA5 MET 1 HB2 -0.01 0.03 0.15 -0.04 2.15 2.28 1ckwA5 MET 1 HB3 -0.01 -0.18 0.04 -0.04 2.03 1.84 1ckwA5 MET 1 HG2 -0.01 0.05 0.06 -0.04 2.63 2.68 1ckwA5 MET 1 HG3 -0.01 0.04 0.04 -0.04 2.56 2.59 1ckwA5 MET 1 HE3 -0.01 -0.01 0.00 -0.04 2.10 2.04 1ckwA5 PRO 2 HA -0.01 0.13 0.47 -0.51 4.44 4.52 1ckwA5 PRO 2 HB2 -0.00 0.00 0.09 -0.04 2.28 2.33 1ckwA5 PRO 2 HB3 -0.01 0.04 0.12 -0.04 2.02 2.14 1ckwA5 PRO 2 HG2 -0.00 -0.01 0.00 -0.04 2.03 1.97 1ckwA5 PRO 2 HG3 -0.00 0.05 0.07 -0.04 2.03 2.10 1ckwA5 PRO 2 HD2 -0.01 0.01 0.17 -0.04 3.68 3.82 1ckwA5 PRO 2 HD3 -0.01 0.21 0.16 -0.04 3.65 3.97 1ckwA5 GLY 3 H -0.01 -0.04 -0.64 -0.55 8.43 7.19 1ckwA5 GLY 3 HA2 -0.01 0.26 0.76 -0.51 4.01 4.51 1ckwA5 GLY 3 HA3 -0.01 -0.07 0.31 -0.51 4.01 3.74 1ckwA5 THR 4 H -0.01 0.18 0.08 -0.55 8.28 7.99 1ckwA5 THR 4 HA -0.01 0.23 0.90 -0.75 4.39 4.76 1ckwA5 THR 4 HB -0.01 0.12 -0.04 -0.04 4.32 4.35 1ckwA5 THR 4 HG23 -0.01 0.02 0.01 -0.04 1.22 1.20 1ckwA5 ILE 5 H -0.01 0.17 -0.12 -0.55 8.25 7.74 1ckwA5 ILE 5 HA -0.01 0.18 0.60 -0.75 4.18 4.20 1ckwA5 ILE 5 HB -0.01 0.03 0.03 -0.04 1.89 1.91 1ckwA5 ILE 5 HG12 -0.01 -0.17 0.06 -0.04 1.49 1.33 1ckwA5 ILE 5 HG13 -0.00 0.09 0.02 -0.04 1.21 1.28 1ckwA5 ILE 5 HG23 -0.00 0.03 0.01 -0.04 0.93 0.93 1ckwA5 ILE 5 HD13 -0.00 0.03 -0.03 -0.04 0.88 0.83 1ckwA5 LYS 6 H -0.01 0.09 -0.08 -0.55 8.42 7.87 1ckwA5 LYS 6 HA -0.01 0.19 0.62 -0.75 4.32 4.37 1ckwA5 LYS 6 HB2 -0.01 0.02 0.05 -0.04 1.87 1.89 1ckwA5 LYS 6 HB3 -0.01 0.06 0.03 -0.04 1.79 1.82 1ckwA5 LYS 6 HG2 -0.02 -0.00 -0.08 -0.04 1.46 1.32 1ckwA5 LYS 6 HG3 -0.01 0.01 0.08 -0.04 1.46 1.49 1ckwA5 LYS 6 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.65 1ckwA5 LYS 6 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 1ckwA5 LYS 6 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1ckwA5 LYS 6 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 1ckwA5 GLU 7 H -0.01 0.02 -0.22 -0.55 8.60 7.84 1ckwA5 GLU 7 HA -0.03 0.14 0.51 -0.75 4.29 4.16 1ckwA5 GLU 7 HB2 -0.02 -0.04 0.14 -0.04 2.09 2.12 1ckwA5 GLU 7 HB3 -0.03 0.05 -0.03 -0.04 1.99 1.94 1ckwA5 GLU 7 HG2 -0.03 -0.00 -0.01 -0.04 2.34 2.25 1ckwA5 GLU 7 HG3 -0.02 0.10 0.05 -0.04 2.34 2.43 1ckwA5 ASN 8 H -0.01 0.32 -0.18 -0.55 8.53 8.12 1ckwA5 ASN 8 HA -0.01 0.03 0.34 -0.75 4.76 4.36 1ckwA5 ASN 8 HB2 -0.01 0.11 0.18 -0.04 2.88 3.13 1ckwA5 ASN 8 HB3 -0.01 0.05 0.06 -0.04 2.79 2.85 1ckwA5 ASN 8 HD21 -0.00 0.01 0.03 -0.04 7.03 7.03 1ckwA5 ASN 8 HD22 -0.00 0.00 0.00 -0.04 7.74 7.70 1ckwA5 ILE 9 H -0.01 0.16 -0.80 -0.55 8.25 7.05 1ckwA5 ILE 9 HA 0.00 0.05 0.43 -0.75 4.18 3.91 1ckwA5 ILE 9 HB -0.00 0.17 0.05 -0.04 1.89 2.06 1ckwA5 ILE 9 HG12 -0.00 0.16 0.08 -0.04 1.49 1.68 1ckwA5 ILE 9 HG13 -0.00 -0.01 0.08 -0.04 1.21 1.23 1ckwA5 ILE 9 HG23 0.01 -0.02 0.00 -0.04 0.93 0.88 1ckwA5 ILE 9 HD13 0.00 -0.01 -0.02 -0.04 0.88 0.81 1ckwA5 ILE 10 H -0.01 0.39 -0.21 -0.55 8.25 7.86 1ckwA5 ILE 10 HA 0.01 0.02 0.42 -0.75 4.18 3.88 1ckwA5 ILE 10 HB -0.05 0.05 0.24 -0.04 1.89 2.09 1ckwA5 ILE 10 HG12 -0.12 -0.04 0.01 -0.04 1.49 1.29 1ckwA5 ILE 10 HG13 -0.06 0.01 0.05 -0.04 1.21 1.16 1ckwA5 ILE 10 HG23 -0.09 -0.01 -0.06 -0.04 0.93 0.73 1ckwA5 ILE 10 HD13 -0.17 -0.00 -0.00 -0.04 0.88 0.66 1ckwA5 GLY 11 H -0.00 0.43 -0.26 -0.55 8.43 8.06 1ckwA5 GLY 11 HA2 0.07 0.03 0.38 -0.51 4.01 3.98 1ckwA5 GLY 11 HA3 0.02 0.07 0.29 -0.51 4.01 3.88 1ckwA5 VAL 12 H 0.03 0.32 -0.71 -0.55 8.24 7.33 1ckwA5 VAL 12 HA -0.00 0.07 0.70 -0.75 4.13 4.14 1ckwA5 VAL 12 HB 0.01 0.20 0.22 -0.04 2.12 2.52 1ckwA5 VAL 12 HG13 0.01 -0.03 0.03 -0.04 0.97 0.93 1ckwA5 VAL 12 HG23 -0.00 -0.00 0.00 -0.04 0.95 0.91 1ckwA5 SER 13 H 0.06 0.47 0.03 -0.55 8.46 8.48 1ckwA5 SER 13 HA 0.08 0.08 0.74 -0.75 4.49 4.64 1ckwA5 SER 13 HB2 0.05 0.00 0.07 -0.04 3.95 4.03 1ckwA5 SER 13 HB3 0.07 0.05 0.12 -0.04 3.93 4.12 1ckwA5 TYR 14 H 0.19 0.24 -0.37 -0.55 8.29 7.80 1ckwA5 TYR 14 HA 0.32 0.14 0.77 -0.75 4.56 5.03 1ckwA5 TYR 14 HB2 0.05 0.26 0.04 -0.04 3.06 3.37 1ckwA5 TYR 14 HB3 0.06 0.00 -0.04 -0.04 2.98 2.96 1ckwA5 TYR 14 HD2 0.05 0.02 -0.02 -0.04 7.15 7.17 1ckwA5 TYR 14 HE2 -0.01 -0.00 0.00 -0.04 6.85 6.80 1ckwA5 ASP 15 H 0.06 0.14 -0.27 -0.55 8.40 7.78 1ckwA5 ASP 15 HA -0.23 0.19 0.71 -0.75 4.63 4.54 1ckwA5 ASP 15 HB2 -0.13 0.14 0.11 -0.04 2.71 2.79 1ckwA5 ASP 15 HB3 -0.23 -0.01 0.13 -0.04 2.70 2.54 1ckwA5 GLU 16 H -0.07 0.31 0.03 -0.55 8.60 8.33 1ckwA5 GLU 16 HA -0.02 0.05 0.33 -0.75 4.29 3.90 1ckwA5 GLU 16 HB2 0.00 0.18 0.22 -0.04 2.09 2.45 1ckwA5 GLU 16 HB3 0.05 0.03 -0.02 -0.04 1.99 2.01 1ckwA5 GLU 16 HG2 0.04 -0.03 0.07 -0.04 2.34 2.37 1ckwA5 GLU 16 HG3 0.00 0.02 0.06 -0.04 2.34 2.38 1ckwA5 TYR 17 H 0.13 0.14 -0.56 -0.55 8.29 7.45 1ckwA5 TYR 17 HA 0.01 0.06 0.38 -0.75 4.56 4.27 1ckwA5 TYR 17 HB2 0.00 -0.00 0.07 -0.04 3.06 3.09 1ckwA5 TYR 17 HB3 -0.01 0.26 0.05 -0.04 2.98 3.25 1ckwA5 TYR 17 HD2 -0.14 -0.03 -0.04 -0.04 7.15 6.89 1ckwA5 TYR 17 HE2 -0.60 -0.01 -0.01 -0.04 6.85 6.19 1ckwA5 ARG 18 H -0.85 0.24 -0.36 -0.55 8.46 6.94 1ckwA5 ARG 18 HA -0.86 0.03 0.38 -0.75 4.34 3.13 1ckwA5 ARG 18 HB2 -0.92 0.19 0.19 -0.04 1.90 1.32 1ckwA5 ARG 18 HB3 -0.19 0.01 0.02 -0.04 1.80 1.60 1ckwA5 ARG 18 HG2 -0.28 -0.02 0.13 -0.04 1.67 1.46 1ckwA5 ARG 18 HG3 -0.54 -0.02 0.06 -0.04 1.67 1.13 1ckwA5 ARG 18 HD2 -0.08 -0.01 0.02 -0.04 3.22 3.12 1ckwA5 ARG 18 HD3 -0.10 -0.03 0.03 -0.04 3.22 3.08 1ckwA5 TYR 19 H -0.01 0.21 -1.10 -0.55 8.29 6.84 1ckwA5 TYR 19 HA -0.11 0.10 0.82 -0.75 4.56 4.61 1ckwA5 TYR 19 HB2 -0.08 0.09 0.06 -0.04 3.06 3.09 1ckwA5 TYR 19 HB3 -0.05 -0.11 0.03 -0.04 2.98 2.80 1ckwA5 TYR 19 HD2 -0.10 -0.03 -0.38 -0.04 7.15 6.59 1ckwA5 TYR 19 HE2 -0.06 -0.00 -0.05 -0.04 6.85 6.70 1ckwA5 ARG 20 H 0.02 0.50 0.06 -0.55 8.46 8.50 1ckwA5 ARG 20 HA 0.03 0.01 0.59 -0.75 4.34 4.22 1ckwA5 ARG 20 HB2 0.06 0.11 0.26 -0.04 1.90 2.29 1ckwA5 ARG 20 HB3 0.04 -0.01 0.04 -0.04 1.80 1.83 1ckwA5 ARG 20 HG2 0.05 -0.06 0.06 -0.04 1.67 1.68 1ckwA5 ARG 20 HG3 0.06 -0.07 -0.00 -0.04 1.67 1.61 1ckwA5 ARG 20 HD2 0.03 0.01 0.08 -0.04 3.22 3.31 1ckwA5 ARG 20 HD3 0.03 0.06 0.14 -0.04 3.22 3.41 1ckwA5 SER 21 H -0.04 0.21 -0.40 -0.55 8.46 7.68 1ckwA5 SER 21 HA -0.01 0.23 0.72 -0.75 4.49 4.67 1ckwA5 SER 21 HB2 0.02 -0.00 -0.03 -0.04 3.95 3.89 1ckwA5 SER 21 HB3 -0.03 0.02 0.00 -0.04 3.93 3.88 1ckwA5 VAL 22 H -0.07 0.11 -0.70 -0.55 8.24 7.04 1ckwA5 VAL 22 HA -0.08 0.15 0.66 -0.75 4.13 4.10 1ckwA5 VAL 22 HB -0.13 0.06 -0.06 -0.04 2.12 1.96 1ckwA5 VAL 22 HG13 -0.21 -0.01 -0.03 -0.04 0.97 0.68 1ckwA5 VAL 22 HG23 -0.24 -0.01 -0.14 -0.04 0.95 0.52 1ckwA5 ILE 23 H -0.14 0.36 0.14 -0.55 8.25 8.06 1ckwA5 ILE 23 HA -0.10 0.17 0.85 -0.75 4.18 4.35 1ckwA5 ILE 23 HB -0.10 0.05 0.22 -0.04 1.89 2.02 1ckwA5 ILE 23 HG12 -0.22 -0.01 0.01 -0.04 1.49 1.22 1ckwA5 ILE 23 HG13 -0.26 0.02 -0.18 -0.04 1.21 0.76 1ckwA5 ILE 23 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.76 1ckwA5 ILE 23 HD13 -0.95 0.00 0.05 -0.04 0.88 -0.06 1ckwA5 LYS 24 H -0.02 0.45 0.19 -0.55 8.42 8.49 1ckwA5 LYS 24 HA -0.00 0.07 0.57 -0.75 4.32 4.20 1ckwA5 LYS 24 HB2 0.03 -0.00 0.21 -0.04 1.87 2.07 1ckwA5 LYS 24 HB3 0.02 0.04 0.25 -0.04 1.79 2.06 1ckwA5 LYS 24 HG2 0.01 0.03 0.02 -0.04 1.46 1.48 1ckwA5 LYS 24 HG3 0.04 -0.04 0.01 -0.04 1.46 1.42 1ckwA5 LYS 24 HD2 0.03 -0.01 0.04 -0.04 1.69 1.71 1ckwA5 LYS 24 HD3 0.02 0.02 0.02 -0.04 1.68 1.70 1ckwA5 LYS 24 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.96 1ckwA5 LYS 24 HE3 0.03 -0.02 0.01 -0.04 2.99 2.96 1ckwA5 ALA 25 H -0.02 0.45 -0.24 -0.55 8.40 8.04 1ckwA5 ALA 25 HA -0.01 0.29 0.63 -0.75 4.34 4.50 1ckwA5 ALA 25 HB3 -0.02 0.03 -0.16 -0.04 1.41 1.22