============================================================================= 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 -0.622 4.939 -5.082 -99.200 -91.000 TYR 17 0.840 5.318 4.022 -5.208 -99.200 -91.000 TYR 19 0.840 7.661 1.701 3.397 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ckwA12 MET 1 HA -0.00 -0.05 0.21 -0.75 4.52 3.92 1ckwA12 MET 1 HB2 -0.00 -0.06 0.09 -0.04 2.15 2.14 1ckwA12 MET 1 HB3 -0.00 0.02 0.08 -0.04 2.03 2.08 1ckwA12 MET 1 HG2 -0.00 0.03 0.03 -0.04 2.63 2.64 1ckwA12 MET 1 HG3 -0.00 -0.02 0.10 -0.04 2.56 2.60 1ckwA12 MET 1 HE3 -0.00 -0.00 0.03 -0.04 2.10 2.08 1ckwA12 PRO 2 HA -0.00 0.11 0.41 -0.51 4.44 4.44 1ckwA12 PRO 2 HB2 -0.00 -0.00 -0.04 -0.04 2.28 2.19 1ckwA12 PRO 2 HB3 -0.00 0.03 0.07 -0.04 2.02 2.07 1ckwA12 PRO 2 HG2 -0.00 0.06 -0.03 -0.04 2.03 2.01 1ckwA12 PRO 2 HG3 -0.00 0.03 0.03 -0.04 2.03 2.05 1ckwA12 PRO 2 HD2 -0.00 0.03 0.16 -0.04 3.68 3.83 1ckwA12 PRO 2 HD3 -0.00 0.23 0.14 -0.04 3.65 3.97 1ckwA12 GLY 3 H -0.00 0.05 -0.56 -0.55 8.43 7.37 1ckwA12 GLY 3 HA2 -0.01 0.01 0.26 -0.51 4.01 3.76 1ckwA12 GLY 3 HA3 -0.01 0.04 0.37 -0.51 4.01 3.90 1ckwA12 THR 4 H -0.01 0.18 0.23 -0.55 8.28 8.14 1ckwA12 THR 4 HA -0.01 -0.08 0.42 -0.75 4.39 3.96 1ckwA12 THR 4 HB -0.01 0.10 0.06 -0.04 4.32 4.43 1ckwA12 THR 4 HG23 -0.01 0.11 -0.50 -0.04 1.22 0.79 1ckwA12 ILE 5 H -0.01 0.05 -0.57 -0.55 8.25 7.17 1ckwA12 ILE 5 HA -0.01 0.18 0.38 -0.75 4.18 3.98 1ckwA12 ILE 5 HB -0.01 -0.04 -0.02 -0.04 1.89 1.78 1ckwA12 ILE 5 HG12 -0.01 0.05 0.01 -0.04 1.49 1.50 1ckwA12 ILE 5 HG13 -0.01 0.20 -0.11 -0.04 1.21 1.25 1ckwA12 ILE 5 HG23 -0.01 0.02 0.07 -0.04 0.93 0.96 1ckwA12 ILE 5 HD13 -0.01 -0.03 -0.02 -0.04 0.88 0.78 1ckwA12 LYS 6 H -0.02 -0.11 -0.43 -0.55 8.42 7.31 1ckwA12 LYS 6 HA -0.02 0.26 0.94 -0.75 4.32 4.74 1ckwA12 LYS 6 HB2 -0.02 -0.00 -0.04 -0.04 1.87 1.76 1ckwA12 LYS 6 HB3 -0.03 0.03 -0.04 -0.04 1.79 1.71 1ckwA12 LYS 6 HG2 -0.04 -0.02 0.06 -0.04 1.46 1.42 1ckwA12 LYS 6 HG3 -0.02 0.07 0.05 -0.04 1.46 1.51 1ckwA12 LYS 6 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.59 1ckwA12 LYS 6 HD3 -0.03 0.02 -0.02 -0.04 1.68 1.61 1ckwA12 LYS 6 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 1ckwA12 LYS 6 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.93 1ckwA12 GLU 7 H -0.02 -0.07 -0.02 -0.55 8.60 7.94 1ckwA12 GLU 7 HA -0.05 0.14 0.55 -0.75 4.29 4.18 1ckwA12 GLU 7 HB2 -0.02 -0.11 0.18 -0.04 2.09 2.09 1ckwA12 GLU 7 HB3 -0.02 0.10 -0.00 -0.04 1.99 2.03 1ckwA12 GLU 7 HG2 -0.04 -0.01 0.02 -0.04 2.34 2.27 1ckwA12 GLU 7 HG3 -0.02 0.02 0.04 -0.04 2.34 2.35 1ckwA12 ASN 8 H -0.02 0.38 -0.12 -0.55 8.53 8.22 1ckwA12 ASN 8 HA -0.02 0.12 0.56 -0.75 4.76 4.67 1ckwA12 ASN 8 HB2 -0.01 0.08 0.14 -0.04 2.88 3.06 1ckwA12 ASN 8 HB3 -0.01 0.03 -0.01 -0.04 2.79 2.75 1ckwA12 ASN 8 HD21 -0.01 -0.03 -0.06 -0.04 7.03 6.89 1ckwA12 ASN 8 HD22 -0.01 0.00 0.01 -0.04 7.74 7.70 1ckwA12 ILE 9 H -0.02 0.06 -0.46 -0.55 8.25 7.28 1ckwA12 ILE 9 HA -0.01 0.15 0.63 -0.75 4.18 4.20 1ckwA12 ILE 9 HB -0.02 0.02 0.11 -0.04 1.89 1.95 1ckwA12 ILE 9 HG12 -0.02 -0.04 -0.07 -0.04 1.49 1.33 1ckwA12 ILE 9 HG13 -0.01 0.08 0.10 -0.04 1.21 1.34 1ckwA12 ILE 9 HG23 -0.01 -0.00 -0.02 -0.04 0.93 0.85 1ckwA12 ILE 9 HD13 -0.01 -0.00 -0.08 -0.04 0.88 0.75 1ckwA12 ILE 10 H -0.05 0.48 -0.02 -0.55 8.25 8.11 1ckwA12 ILE 10 HA -0.08 0.04 0.34 -0.75 4.18 3.72 1ckwA12 ILE 10 HB -0.09 0.29 0.23 -0.04 1.89 2.28 1ckwA12 ILE 10 HG12 -0.12 -0.01 0.08 -0.04 1.49 1.39 1ckwA12 ILE 10 HG13 -0.17 0.00 0.03 -0.04 1.21 1.03 1ckwA12 ILE 10 HG23 -0.19 -0.01 -0.13 -0.04 0.93 0.57 1ckwA12 ILE 10 HD13 -0.44 -0.01 0.04 -0.04 0.88 0.43 1ckwA12 GLY 11 H -0.04 0.19 -0.85 -0.55 8.43 7.19 1ckwA12 GLY 11 HA2 0.07 0.04 0.49 -0.51 4.01 4.11 1ckwA12 GLY 11 HA3 0.01 0.14 0.22 -0.51 4.01 3.87 1ckwA12 VAL 12 H -0.00 0.44 -0.26 -0.55 8.24 7.87 1ckwA12 VAL 12 HA -0.01 0.00 0.42 -0.75 4.13 3.79 1ckwA12 VAL 12 HB 0.01 0.21 0.20 -0.04 2.12 2.48 1ckwA12 VAL 12 HG13 0.01 -0.02 -0.03 -0.04 0.97 0.89 1ckwA12 VAL 12 HG23 -0.01 -0.00 0.15 -0.04 0.95 1.06 1ckwA12 SER 13 H 0.06 0.34 -0.58 -0.55 8.46 7.73 1ckwA12 SER 13 HA 0.10 0.13 0.85 -0.75 4.49 4.81 1ckwA12 SER 13 HB2 0.06 0.01 0.00 -0.04 3.95 3.98 1ckwA12 SER 13 HB3 0.15 0.04 -0.01 -0.04 3.93 4.07 1ckwA12 TYR 14 H 0.21 0.24 -0.19 -0.55 8.29 7.99 1ckwA12 TYR 14 HA 0.33 0.15 0.82 -0.75 4.56 5.11 1ckwA12 TYR 14 HB2 0.04 0.11 0.21 -0.04 3.06 3.38 1ckwA12 TYR 14 HB3 0.06 -0.01 0.01 -0.04 2.98 3.00 1ckwA12 TYR 14 HD2 0.06 0.00 -0.15 -0.04 7.15 7.03 1ckwA12 TYR 14 HE2 -0.00 -0.01 -0.01 -0.04 6.85 6.79 1ckwA12 ASP 15 H 0.05 0.54 0.06 -0.55 8.40 8.50 1ckwA12 ASP 15 HA -0.26 0.17 0.73 -0.75 4.63 4.51 1ckwA12 ASP 15 HB2 -0.50 0.01 0.00 -0.04 2.71 2.18 1ckwA12 ASP 15 HB3 -0.14 0.01 0.05 -0.04 2.70 2.57 1ckwA12 GLU 16 H -0.07 0.24 -0.06 -0.55 8.60 8.16 1ckwA12 GLU 16 HA -0.04 0.07 0.34 -0.75 4.29 3.90 1ckwA12 GLU 16 HB2 0.02 0.26 0.21 -0.04 2.09 2.54 1ckwA12 GLU 16 HB3 0.05 0.01 -0.04 -0.04 1.99 1.98 1ckwA12 GLU 16 HG2 0.04 0.00 0.03 -0.04 2.34 2.37 1ckwA12 GLU 16 HG3 0.05 -0.03 0.06 -0.04 2.34 2.38 1ckwA12 TYR 17 H 0.13 0.17 -0.46 -0.55 8.29 7.58 1ckwA12 TYR 17 HA 0.02 0.07 0.38 -0.75 4.56 4.27 1ckwA12 TYR 17 HB2 -0.02 0.00 0.07 -0.04 3.06 3.07 1ckwA12 TYR 17 HB3 -0.02 0.23 0.09 -0.04 2.98 3.24 1ckwA12 TYR 17 HD2 -0.11 -0.01 -0.06 -0.04 7.15 6.93 1ckwA12 TYR 17 HE2 -0.31 -0.00 0.01 -0.04 6.85 6.51 1ckwA12 ARG 18 H -1.15 0.24 -0.34 -0.55 8.46 6.66 1ckwA12 ARG 18 HA -0.80 0.01 0.33 -0.75 4.34 3.12 1ckwA12 ARG 18 HB2 -0.73 0.24 0.23 -0.04 1.90 1.60 1ckwA12 ARG 18 HB3 -0.22 0.01 -0.02 -0.04 1.80 1.54 1ckwA12 ARG 18 HG2 -0.40 -0.03 0.10 -0.04 1.67 1.30 1ckwA12 ARG 18 HG3 -0.38 0.01 0.08 -0.04 1.67 1.34 1ckwA12 ARG 18 HD2 -0.08 -0.03 0.02 -0.04 3.22 3.10 1ckwA12 ARG 18 HD3 -0.06 0.01 -0.00 -0.04 3.22 3.13 1ckwA12 TYR 19 H -0.05 0.20 -1.16 -0.55 8.29 6.73 1ckwA12 TYR 19 HA -0.09 0.06 0.62 -0.75 4.56 4.39 1ckwA12 TYR 19 HB2 -0.06 0.10 0.21 -0.04 3.06 3.26 1ckwA12 TYR 19 HB3 -0.04 -0.15 0.08 -0.04 2.98 2.83 1ckwA12 TYR 19 HD2 -0.07 -0.02 -0.26 -0.04 7.15 6.76 1ckwA12 TYR 19 HE2 -0.04 -0.01 -0.06 -0.04 6.85 6.70 1ckwA12 ARG 20 H 0.04 0.72 -0.06 -0.55 8.46 8.61 1ckwA12 ARG 20 HA 0.05 -0.12 0.47 -0.75 4.34 3.98 1ckwA12 ARG 20 HB2 0.09 -0.04 0.14 -0.04 1.90 2.04 1ckwA12 ARG 20 HB3 0.10 0.09 0.13 -0.04 1.80 2.07 1ckwA12 ARG 20 HG2 0.04 0.01 -0.12 -0.04 1.67 1.56 1ckwA12 ARG 20 HG3 0.05 -0.07 -0.02 -0.04 1.67 1.59 1ckwA12 ARG 20 HD2 0.08 -0.04 -0.05 -0.04 3.22 3.17 1ckwA12 ARG 20 HD3 0.06 0.02 -0.22 -0.04 3.22 3.04 1ckwA12 SER 21 H 0.01 0.27 -0.29 -0.55 8.46 7.90 1ckwA12 SER 21 HA 0.01 0.19 0.67 -0.75 4.49 4.60 1ckwA12 SER 21 HB2 0.04 -0.05 0.02 -0.04 3.95 3.93 1ckwA12 SER 21 HB3 0.00 0.03 0.06 -0.04 3.93 3.98 1ckwA12 VAL 22 H -0.03 0.09 -0.80 -0.55 8.24 6.96 1ckwA12 VAL 22 HA -0.05 0.11 0.66 -0.75 4.13 4.09 1ckwA12 VAL 22 HB -0.07 0.04 -0.05 -0.04 2.12 2.01 1ckwA12 VAL 22 HG13 -0.08 -0.00 0.01 -0.04 0.97 0.86 1ckwA12 VAL 22 HG23 -0.19 -0.03 -0.10 -0.04 0.95 0.59 1ckwA12 ILE 23 H -0.08 0.53 0.22 -0.55 8.25 8.37 1ckwA12 ILE 23 HA -0.09 0.14 0.95 -0.75 4.18 4.43 1ckwA12 ILE 23 HB -0.10 0.06 0.26 -0.04 1.89 2.07 1ckwA12 ILE 23 HG12 -0.24 -0.03 0.00 -0.04 1.49 1.19 1ckwA12 ILE 23 HG13 -0.30 -0.01 -0.27 -0.04 1.21 0.59 1ckwA12 ILE 23 HG23 -0.05 -0.03 -0.07 -0.04 0.93 0.74 1ckwA12 ILE 23 HD13 -0.97 -0.02 0.02 -0.04 0.88 -0.13 1ckwA12 LYS 24 H 0.00 0.35 0.27 -0.55 8.42 8.49 1ckwA12 LYS 24 HA 0.00 0.08 0.61 -0.75 4.32 4.26 1ckwA12 LYS 24 HB2 0.04 0.02 0.10 -0.04 1.87 1.99 1ckwA12 LYS 24 HB3 0.03 -0.13 0.17 -0.04 1.79 1.82 1ckwA12 LYS 24 HG2 0.02 0.03 -0.04 -0.04 1.46 1.42 1ckwA12 LYS 24 HG3 0.05 0.01 -0.01 -0.04 1.46 1.47 1ckwA12 LYS 24 HD2 0.03 -0.01 0.00 -0.04 1.69 1.68 1ckwA12 LYS 24 HD3 0.04 0.00 0.02 -0.04 1.68 1.70 1ckwA12 LYS 24 HE2 0.02 -0.01 0.03 -0.04 2.99 3.00 1ckwA12 LYS 24 HE3 0.02 -0.07 0.10 -0.04 2.99 2.99 1ckwA12 ALA 25 H 0.01 0.01 0.09 -0.55 8.40 7.96 1ckwA12 ALA 25 HA 0.01 0.24 0.33 -0.75 4.34 4.17 1ckwA12 ALA 25 HB3 0.00 0.04 -0.07 -0.04 1.41 1.34