============================================================================= 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 3.345 -0.722 3.713 -99.200 -91.000 TYR 17 0.840 2.933 -1.193 -4.727 -99.200 -91.000 TYR 19 0.840 7.180 1.918 5.036 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ckzA12 MET 1 HA 0.00 -0.04 0.20 -0.75 4.52 3.93 1ckzA12 MET 1 HB2 0.00 -0.05 0.08 -0.04 2.15 2.15 1ckzA12 MET 1 HB3 0.00 -0.02 0.17 -0.04 2.03 2.13 1ckzA12 MET 1 HG2 0.00 0.02 0.03 -0.04 2.63 2.64 1ckzA12 MET 1 HG3 0.00 -0.04 0.03 -0.04 2.56 2.52 1ckzA12 MET 1 HE3 0.01 -0.01 0.00 -0.04 2.10 2.06 1ckzA12 PRO 2 HA 0.00 0.08 0.43 -0.51 4.44 4.44 1ckzA12 PRO 2 HB2 -0.00 0.03 0.09 -0.04 2.28 2.36 1ckzA12 PRO 2 HB3 -0.00 0.01 0.11 -0.04 2.02 2.10 1ckzA12 PRO 2 HG2 -0.00 0.01 -0.08 -0.04 2.03 1.92 1ckzA12 PRO 2 HG3 -0.00 0.02 0.03 -0.04 2.03 2.04 1ckzA12 PRO 2 HD2 -0.00 0.05 0.12 -0.04 3.68 3.81 1ckzA12 PRO 2 HD3 -0.00 0.18 0.13 -0.04 3.65 3.92 1ckzA12 GLY 3 H 0.00 0.10 0.16 -0.55 8.43 8.15 1ckzA12 GLY 3 HA2 0.00 0.23 0.82 -0.51 4.01 4.55 1ckzA12 GLY 3 HA3 0.00 -0.01 0.31 -0.51 4.01 3.81 1ckzA12 THR 4 H 0.01 0.21 0.05 -0.55 8.28 8.00 1ckzA12 THR 4 HA 0.00 0.21 0.73 -0.75 4.39 4.58 1ckzA12 THR 4 HB 0.01 0.08 0.00 -0.04 4.32 4.36 1ckzA12 THR 4 HG23 0.01 0.02 0.03 -0.04 1.22 1.23 1ckzA12 ILE 5 H 0.00 0.23 -0.56 -0.55 8.25 7.38 1ckzA12 ILE 5 HA 0.00 0.18 0.69 -0.75 4.18 4.30 1ckzA12 ILE 5 HB 0.00 -0.04 0.01 -0.04 1.89 1.83 1ckzA12 ILE 5 HG12 0.00 0.01 0.06 -0.04 1.49 1.52 1ckzA12 ILE 5 HG13 0.00 0.00 0.11 -0.04 1.21 1.28 1ckzA12 ILE 5 HG23 0.00 0.01 0.00 -0.04 0.93 0.90 1ckzA12 ILE 5 HD13 0.01 0.01 -0.00 -0.04 0.88 0.85 1ckzA12 LYS 6 H 0.00 0.22 -0.78 -0.55 8.42 7.30 1ckzA12 LYS 6 HA -0.00 0.14 0.51 -0.75 4.32 4.21 1ckzA12 LYS 6 HB2 -0.00 0.02 0.04 -0.04 1.87 1.88 1ckzA12 LYS 6 HB3 -0.00 -0.01 0.13 -0.04 1.79 1.87 1ckzA12 LYS 6 HG2 -0.00 0.23 -0.02 -0.04 1.46 1.64 1ckzA12 LYS 6 HG3 0.00 -0.22 -0.86 -0.04 1.46 0.33 1ckzA12 LYS 6 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 1ckzA12 LYS 6 HD3 -0.00 0.02 -0.03 -0.04 1.68 1.62 1ckzA12 LYS 6 HE2 -0.00 -0.02 -0.08 -0.04 2.99 2.85 1ckzA12 LYS 6 HE3 -0.00 0.02 -0.06 -0.04 2.99 2.91 1ckzA12 GLU 7 H 0.00 0.23 -0.08 -0.55 8.60 8.21 1ckzA12 GLU 7 HA -0.01 0.18 0.62 -0.75 4.29 4.33 1ckzA12 GLU 7 HB2 0.00 0.07 0.13 -0.04 2.09 2.26 1ckzA12 GLU 7 HB3 -0.00 -0.06 0.23 -0.04 1.99 2.12 1ckzA12 GLU 7 HG2 -0.01 -0.03 -0.12 -0.04 2.34 2.13 1ckzA12 GLU 7 HG3 -0.01 0.02 -0.05 -0.04 2.34 2.27 1ckzA12 ASN 8 H -0.00 0.36 -0.72 -0.55 8.53 7.61 1ckzA12 ASN 8 HA -0.00 0.14 0.54 -0.75 4.76 4.69 1ckzA12 ASN 8 HB2 -0.00 -0.02 -0.01 -0.04 2.88 2.80 1ckzA12 ASN 8 HB3 -0.00 0.04 0.07 -0.04 2.79 2.86 1ckzA12 ASN 8 HD21 -0.00 -0.01 -0.01 -0.04 7.03 6.96 1ckzA12 ASN 8 HD22 -0.00 0.00 0.01 -0.04 7.74 7.71 1ckzA12 ILE 9 H -0.01 0.13 -0.82 -0.55 8.25 7.00 1ckzA12 ILE 9 HA -0.01 0.18 0.70 -0.75 4.18 4.29 1ckzA12 ILE 9 HB -0.02 -0.07 -0.07 -0.04 1.89 1.70 1ckzA12 ILE 9 HG12 -0.01 -0.02 -0.06 -0.04 1.49 1.36 1ckzA12 ILE 9 HG13 -0.01 0.17 0.06 -0.04 1.21 1.39 1ckzA12 ILE 9 HG23 -0.02 0.00 -0.14 -0.04 0.93 0.73 1ckzA12 ILE 9 HD13 -0.01 0.03 -0.32 -0.04 0.88 0.54 1ckzA12 ILE 10 H -0.02 0.11 -0.10 -0.55 8.25 7.69 1ckzA12 ILE 10 HA -0.03 0.12 0.65 -0.75 4.18 4.17 1ckzA12 ILE 10 HB -0.04 0.02 0.05 -0.04 1.89 1.88 1ckzA12 ILE 10 HG12 -0.04 0.08 0.13 -0.04 1.49 1.62 1ckzA12 ILE 10 HG13 -0.03 -0.02 -0.61 -0.04 1.21 0.51 1ckzA12 ILE 10 HG23 -0.08 -0.03 -0.02 -0.04 0.93 0.76 1ckzA12 ILE 10 HD13 -0.04 -0.01 -0.02 -0.04 0.88 0.77 1ckzA12 GLY 11 H -0.02 0.22 0.05 -0.55 8.43 8.13 1ckzA12 GLY 11 HA2 -0.02 0.12 0.52 -0.51 4.01 4.13 1ckzA12 GLY 11 HA3 -0.00 0.04 0.37 -0.51 4.01 3.91 1ckzA12 VAL 12 H -0.06 -0.09 -0.55 -0.55 8.24 6.99 1ckzA12 VAL 12 HA -0.02 0.12 0.42 -0.75 4.13 3.89 1ckzA12 VAL 12 HB -0.16 -0.07 0.14 -0.04 2.12 1.99 1ckzA12 VAL 12 HG13 -0.40 -0.02 -0.05 -0.04 0.97 0.46 1ckzA12 VAL 12 HG23 -0.01 0.01 -0.01 -0.04 0.95 0.90 1ckzA12 SER 13 H -0.33 0.03 0.01 -0.55 8.46 7.62 1ckzA12 SER 13 HA -0.44 -0.11 0.34 -0.75 4.49 3.53 1ckzA12 SER 13 HB2 -0.12 0.14 0.01 -0.04 3.95 3.94 1ckzA12 SER 13 HB3 -0.14 -0.03 0.01 -0.04 3.93 3.73 1ckzA12 TYR 14 H -1.06 -0.02 0.02 -0.55 8.29 6.69 1ckzA12 TYR 14 HA 0.00 0.35 0.64 -0.75 4.56 4.80 1ckzA12 TYR 14 HB2 0.02 -0.29 0.08 -0.04 3.06 2.83 1ckzA12 TYR 14 HB3 0.13 0.10 0.06 -0.04 2.98 3.23 1ckzA12 TYR 14 HD2 0.11 0.02 -0.00 -0.04 7.15 7.24 1ckzA12 TYR 14 HE2 0.03 0.08 -0.03 -0.04 6.85 6.90 1ckzA12 ASP 15 H 0.20 0.03 0.08 -0.55 8.40 8.16 1ckzA12 ASP 15 HA 0.03 -0.00 0.31 -0.75 4.63 4.22 1ckzA12 ASP 15 HB2 -0.03 -0.05 -0.03 -0.04 2.71 2.56 1ckzA12 ASP 15 HB3 -0.06 0.21 -0.30 -0.04 2.70 2.51 1ckzA12 GLU 16 H -0.05 -0.34 -0.40 -0.55 8.60 7.26 1ckzA12 GLU 16 HA -0.16 0.10 0.44 -0.75 4.29 3.92 1ckzA12 GLU 16 HB2 -0.43 0.32 -0.38 -0.04 2.09 1.56 1ckzA12 GLU 16 HB3 -1.43 -0.06 -0.08 -0.04 1.99 0.38 1ckzA12 GLU 16 HG2 -0.14 -0.02 0.24 -0.04 2.34 2.37 1ckzA12 GLU 16 HG3 -0.17 0.04 0.09 -0.04 2.34 2.26 1ckzA12 TYR 17 H -0.20 0.00 -0.01 -0.55 8.29 7.53 1ckzA12 TYR 17 HA 0.01 0.35 0.88 -0.75 4.56 5.06 1ckzA12 TYR 17 HB2 0.05 -0.10 0.13 -0.04 3.06 3.09 1ckzA12 TYR 17 HB3 0.00 0.06 0.17 -0.04 2.98 3.17 1ckzA12 TYR 17 HD2 0.06 0.06 -0.08 -0.04 7.15 7.15 1ckzA12 TYR 17 HE2 0.04 0.06 -0.03 -0.04 6.85 6.88 1ckzA12 ARG 18 H 0.04 0.12 -0.30 -0.55 8.46 7.77 1ckzA12 ARG 18 HA 0.03 0.02 0.26 -0.75 4.34 3.90 1ckzA12 ARG 18 HB2 0.02 0.04 -0.16 -0.04 1.90 1.76 1ckzA12 ARG 18 HB3 -0.01 0.00 0.08 -0.04 1.80 1.84 1ckzA12 ARG 18 HG2 0.01 0.06 0.00 -0.04 1.67 1.71 1ckzA12 ARG 18 HG3 0.02 0.02 0.03 -0.04 1.67 1.70 1ckzA12 ARG 18 HD2 0.03 0.03 -0.01 -0.04 3.22 3.23 1ckzA12 ARG 18 HD3 0.03 -0.12 0.01 -0.04 3.22 3.10 1ckzA12 TYR 19 H -0.21 -0.15 -0.36 -0.55 8.29 7.01 1ckzA12 TYR 19 HA -1.34 -0.03 0.25 -0.75 4.56 2.69 1ckzA12 TYR 19 HB2 -1.11 -0.12 -0.07 -0.04 3.06 1.72 1ckzA12 TYR 19 HB3 -0.35 0.22 -0.16 -0.04 2.98 2.64 1ckzA12 TYR 19 HD2 -0.37 -0.02 0.00 -0.04 7.15 6.72 1ckzA12 TYR 19 HE2 0.02 0.00 -0.00 -0.04 6.85 6.83 1ckzA12 ARG 20 H -0.05 0.29 -0.15 -0.55 8.46 8.00 1ckzA12 ARG 20 HA -0.08 -0.02 0.36 -0.75 4.34 3.84 1ckzA12 ARG 20 HB2 -0.12 -0.03 0.01 -0.04 1.90 1.72 1ckzA12 ARG 20 HB3 -0.38 0.15 -0.12 -0.04 1.80 1.40 1ckzA12 ARG 20 HG2 -0.15 -0.17 0.08 -0.04 1.67 1.39 1ckzA12 ARG 20 HG3 -0.11 0.01 0.05 -0.04 1.67 1.58 1ckzA12 ARG 20 HD2 -0.20 0.01 0.03 -0.04 3.22 3.03 1ckzA12 ARG 20 HD3 -0.19 -0.00 0.09 -0.04 3.22 3.08 1ckzA12 SER 21 H -0.08 0.19 -0.16 -0.55 8.46 7.86 1ckzA12 SER 21 HA -0.13 0.19 0.67 -0.75 4.49 4.47 1ckzA12 SER 21 HB2 -0.05 0.28 0.10 -0.04 3.95 4.24 1ckzA12 SER 21 HB3 -0.03 -0.07 0.08 -0.04 3.93 3.87 1ckzA12 VAL 22 H -0.09 0.17 -0.81 -0.55 8.24 6.95 1ckzA12 VAL 22 HA -0.04 0.10 0.47 -0.75 4.13 3.91 1ckzA12 VAL 22 HB -0.05 -0.04 0.03 -0.04 2.12 2.03 1ckzA12 VAL 22 HG13 -0.07 0.02 -0.12 -0.04 0.97 0.76 1ckzA12 VAL 22 HG23 -0.03 0.01 0.09 -0.04 0.95 0.97 1ckzA12 ILE 23 H -0.08 0.10 -0.67 -0.55 8.25 7.05 1ckzA12 ILE 23 HA -0.04 0.14 0.53 -0.75 4.18 4.05 1ckzA12 ILE 23 HB -0.06 0.00 0.11 -0.04 1.89 1.90 1ckzA12 ILE 23 HG12 -0.08 -0.02 -0.11 -0.04 1.49 1.24 1ckzA12 ILE 23 HG13 -0.12 0.11 0.06 -0.04 1.21 1.21 1ckzA12 ILE 23 HG23 -0.04 0.01 0.04 -0.04 0.93 0.90 1ckzA12 ILE 23 HD13 -0.09 0.01 0.04 -0.04 0.88 0.79 1ckzA12 LYS 24 H -0.03 0.28 -0.71 -0.55 8.42 7.40 1ckzA12 LYS 24 HA -0.02 0.07 0.61 -0.75 4.32 4.23 1ckzA12 LYS 24 HB2 -0.01 -0.03 0.03 -0.04 1.87 1.81 1ckzA12 LYS 24 HB3 -0.02 0.09 0.03 -0.04 1.79 1.85 1ckzA12 LYS 24 HG2 -0.01 -0.02 -0.23 -0.04 1.46 1.15 1ckzA12 LYS 24 HG3 -0.01 -0.03 -0.02 -0.04 1.46 1.36 1ckzA12 LYS 24 HD2 -0.02 0.03 0.15 -0.04 1.69 1.81 1ckzA12 LYS 24 HD3 -0.01 -0.04 0.06 -0.04 1.68 1.64 1ckzA12 LYS 24 HE2 -0.02 -0.01 0.03 -0.04 2.99 2.96 1ckzA12 LYS 24 HE3 -0.03 -0.06 -0.03 -0.04 2.99 2.83 1ckzA12 ALA 25 H -0.01 0.13 0.08 -0.55 8.40 8.05 1ckzA12 ALA 25 HA -0.01 0.01 0.19 -0.75 4.34 3.78 1ckzA12 ALA 25 HB3 -0.01 -0.00 -0.09 -0.04 1.41 1.27