============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 11 1.000 0.778 -7.628 5.292 -99.200 -91.000 TYR 15 0.840 1.339 -2.069 5.077 -99.200 -91.000 TYR 18 0.840 6.673 5.503 1.350 -99.200 -91.000 TYR 20 0.840 9.095 -2.765 -2.968 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ckyA8 MET 1 HA 0.00 -0.02 0.23 -0.75 4.52 3.98 1ckyA8 MET 1 HB2 0.00 -0.03 0.09 -0.04 2.15 2.16 1ckyA8 MET 1 HB3 0.00 0.09 0.03 -0.04 2.03 2.10 1ckyA8 MET 1 HG2 0.00 0.00 0.04 -0.04 2.63 2.64 1ckyA8 MET 1 HG3 0.00 -0.03 0.03 -0.04 2.56 2.52 1ckyA8 MET 1 HE3 0.00 -0.01 -0.05 -0.04 2.10 2.00 1ckyA8 PRO 2 HA 0.00 0.11 0.46 -0.51 4.44 4.50 1ckyA8 PRO 2 HB2 0.00 -0.01 0.24 -0.04 2.28 2.47 1ckyA8 PRO 2 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 1ckyA8 PRO 2 HG2 0.00 0.01 0.03 -0.04 2.03 2.03 1ckyA8 PRO 2 HG3 0.00 0.02 0.07 -0.04 2.03 2.08 1ckyA8 PRO 2 HD2 0.00 0.09 0.09 -0.04 3.68 3.82 1ckyA8 PRO 2 HD3 0.00 0.13 0.14 -0.04 3.65 3.88 1ckyA8 GLY 3 H 0.00 0.54 -0.65 -0.55 8.43 7.78 1ckyA8 GLY 3 HA2 0.00 -0.01 0.29 -0.51 4.01 3.78 1ckyA8 GLY 3 HA3 0.00 0.10 0.48 -0.51 4.01 4.08 1ckyA8 THR 4 H 0.01 0.16 0.00 -0.55 8.28 7.90 1ckyA8 THR 4 HA 0.00 0.24 0.84 -0.75 4.39 4.72 1ckyA8 THR 4 HB 0.00 0.05 -0.07 -0.04 4.32 4.27 1ckyA8 THR 4 HG23 0.01 -0.00 0.10 -0.04 1.22 1.28 1ckyA8 ILE 5 H 0.01 0.27 -0.29 -0.55 8.25 7.69 1ckyA8 ILE 5 HA 0.01 0.18 0.90 -0.75 4.18 4.52 1ckyA8 ILE 5 HB 0.01 0.03 0.10 -0.04 1.89 2.00 1ckyA8 ILE 5 HG12 0.01 0.00 -0.02 -0.04 1.49 1.45 1ckyA8 ILE 5 HG13 0.01 0.08 -0.52 -0.04 1.21 0.74 1ckyA8 ILE 5 HG23 0.01 -0.02 -0.00 -0.04 0.93 0.88 1ckyA8 ILE 5 HD13 0.01 0.01 -0.04 -0.04 0.88 0.81 1ckyA8 LYS 6 H 0.01 0.25 -0.20 -0.55 8.42 7.92 1ckyA8 LYS 6 HA 0.00 0.18 0.83 -0.75 4.32 4.58 1ckyA8 LYS 6 HB2 0.00 -0.00 0.02 -0.04 1.87 1.85 1ckyA8 LYS 6 HB3 0.00 0.04 0.20 -0.04 1.79 1.98 1ckyA8 LYS 6 HG2 0.00 0.09 -0.32 -0.04 1.46 1.19 1ckyA8 LYS 6 HG3 0.00 0.03 -0.07 -0.04 1.46 1.38 1ckyA8 LYS 6 HD2 0.00 -0.02 0.07 -0.04 1.69 1.70 1ckyA8 LYS 6 HD3 0.00 0.01 -0.00 -0.04 1.68 1.65 1ckyA8 LYS 6 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 1ckyA8 LYS 6 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.97 1ckyA8 GLU 7 H 0.01 0.07 -0.09 -0.55 8.60 8.05 1ckyA8 GLU 7 HA 0.00 0.24 0.60 -0.75 4.29 4.38 1ckyA8 GLU 7 HB2 0.01 0.00 -0.25 -0.04 2.09 1.81 1ckyA8 GLU 7 HB3 0.02 -0.07 0.02 -0.04 1.99 1.92 1ckyA8 GLU 7 HG2 0.01 -0.01 0.11 -0.04 2.34 2.40 1ckyA8 GLU 7 HG3 -0.00 0.08 0.13 -0.04 2.34 2.51 1ckyA8 ASN 8 H 0.01 0.05 -0.01 -0.55 8.53 8.04 1ckyA8 ASN 8 HA 0.03 -0.03 0.23 -0.75 4.76 4.24 1ckyA8 ASN 8 HB2 0.01 0.09 0.06 -0.04 2.88 3.00 1ckyA8 ASN 8 HB3 0.02 0.01 0.05 -0.04 2.79 2.83 1ckyA8 ASN 8 HD21 0.01 0.01 -0.00 -0.04 7.03 7.01 1ckyA8 ASN 8 HD22 0.00 0.03 -0.02 -0.04 7.74 7.72 1ckyA8 ILE 9 H 0.04 -0.11 -0.36 -0.55 8.25 7.26 1ckyA8 ILE 9 HA 0.06 0.12 0.46 -0.75 4.18 4.07 1ckyA8 ILE 9 HB 0.06 -0.14 0.18 -0.04 1.89 1.95 1ckyA8 ILE 9 HG12 0.04 -0.04 -0.02 -0.04 1.49 1.42 1ckyA8 ILE 9 HG13 0.04 -0.02 0.03 -0.04 1.21 1.22 1ckyA8 ILE 9 HG23 0.10 0.00 0.02 -0.04 0.93 1.02 1ckyA8 ILE 9 HD13 0.04 0.02 0.04 -0.04 0.88 0.94 1ckyA8 ILE 10 H 0.10 0.03 0.05 -0.55 8.25 7.88 1ckyA8 ILE 10 HA 0.14 0.02 0.33 -0.75 4.18 3.92 1ckyA8 ILE 10 HB 0.10 0.30 -0.43 -0.04 1.89 1.82 1ckyA8 ILE 10 HG12 0.06 0.05 -0.11 -0.04 1.49 1.44 1ckyA8 ILE 10 HG13 0.07 0.00 -0.01 -0.04 1.21 1.23 1ckyA8 ILE 10 HG23 0.12 -0.01 -0.07 -0.04 0.93 0.93 1ckyA8 ILE 10 HD13 0.05 0.02 -0.39 -0.04 0.88 0.52 1ckyA8 PHE 11 H 0.27 0.15 0.06 -0.55 8.34 8.26 1ckyA8 PHE 11 HA -0.02 0.15 0.57 -0.75 4.62 4.57 1ckyA8 PHE 11 HB2 -0.02 -0.03 0.15 -0.04 3.15 3.21 1ckyA8 PHE 11 HB3 -0.04 0.04 0.25 -0.04 3.06 3.27 1ckyA8 PHE 11 HD2 -0.10 -0.03 -0.09 -0.04 7.28 7.01 1ckyA8 PHE 11 HE2 -0.13 0.01 -0.03 -0.04 7.38 7.19 1ckyA8 PHE 11 HZ -0.14 0.01 -0.02 -0.04 7.32 7.14 1ckyA8 GLY 12 H 0.25 0.56 -0.55 -0.55 8.43 8.15 1ckyA8 GLY 12 HA2 0.22 -0.01 0.50 -0.51 4.01 4.21 1ckyA8 GLY 12 HA3 0.13 0.10 0.22 -0.51 4.01 3.94 1ckyA8 VAL 13 H 0.19 0.25 0.12 -0.55 8.24 8.26 1ckyA8 VAL 13 HA -0.05 0.16 0.75 -0.75 4.13 4.23 1ckyA8 VAL 13 HB 0.03 0.61 0.32 -0.04 2.12 3.04 1ckyA8 VAL 13 HG13 0.00 -0.08 0.02 -0.04 0.97 0.87 1ckyA8 VAL 13 HG23 -0.05 -0.04 0.07 -0.04 0.95 0.89 1ckyA8 SER 14 H -0.45 -0.21 -0.50 -0.55 8.46 6.75 1ckyA8 SER 14 HA -0.30 0.07 0.26 -0.75 4.49 3.77 1ckyA8 SER 14 HB2 -0.49 0.29 -0.29 -0.04 3.95 3.42 1ckyA8 SER 14 HB3 -1.37 -0.03 -0.09 -0.04 3.93 2.40 1ckyA8 TYR 15 H -0.18 -0.12 -0.03 -0.55 8.29 7.40 1ckyA8 TYR 15 HA -0.08 0.09 0.37 -0.75 4.56 4.19 1ckyA8 TYR 15 HB2 -0.12 0.03 0.15 -0.04 3.06 3.08 1ckyA8 TYR 15 HB3 -0.12 0.11 0.17 -0.04 2.98 3.09 1ckyA8 TYR 15 HD2 -0.15 0.08 -0.31 -0.04 7.15 6.72 1ckyA8 TYR 15 HE2 -0.18 -0.01 -0.07 -0.04 6.85 6.55 1ckyA8 ASP 16 H 0.00 -0.07 0.17 -0.55 8.40 7.95 1ckyA8 ASP 16 HA -0.19 0.11 0.52 -0.75 4.63 4.32 1ckyA8 ASP 16 HB2 0.15 0.29 -0.08 -0.04 2.71 3.02 1ckyA8 ASP 16 HB3 0.10 -0.04 0.22 -0.04 2.70 2.94 1ckyA8 GLU 17 H -0.04 -0.10 0.19 -0.55 8.60 8.10 1ckyA8 GLU 17 HA -0.04 0.26 0.83 -0.75 4.29 4.59 1ckyA8 GLU 17 HB2 -0.04 0.17 -0.08 -0.04 2.09 2.10 1ckyA8 GLU 17 HB3 -0.09 0.00 -0.01 -0.04 1.99 1.86 1ckyA8 GLU 17 HG2 -0.09 0.00 0.11 -0.04 2.34 2.31 1ckyA8 GLU 17 HG3 -0.04 0.00 0.19 -0.04 2.34 2.45 1ckyA8 TYR 18 H -0.03 -0.05 0.04 -0.55 8.29 7.70 1ckyA8 TYR 18 HA -0.07 0.28 0.55 -0.75 4.56 4.57 1ckyA8 TYR 18 HB2 -0.15 -0.07 0.02 -0.04 3.06 2.82 1ckyA8 TYR 18 HB3 -0.09 -0.15 0.03 -0.04 2.98 2.73 1ckyA8 TYR 18 HD2 -0.07 -0.08 -0.06 -0.04 7.15 6.90 1ckyA8 TYR 18 HE2 -0.06 0.04 -0.04 -0.04 6.85 6.75 1ckyA8 ARG 19 H -0.04 0.06 -0.80 -0.55 8.46 7.12 1ckyA8 ARG 19 HA 0.22 0.05 0.17 -0.75 4.34 4.03 1ckyA8 ARG 19 HB2 0.05 0.03 -0.12 -0.04 1.90 1.82 1ckyA8 ARG 19 HB3 0.06 0.17 -0.31 -0.04 1.80 1.69 1ckyA8 ARG 19 HG2 0.11 0.03 0.10 -0.04 1.67 1.86 1ckyA8 ARG 19 HG3 0.14 -0.02 0.05 -0.04 1.67 1.79 1ckyA8 ARG 19 HD2 0.05 -0.01 -0.02 -0.04 3.22 3.20 1ckyA8 ARG 19 HD3 0.04 0.01 -0.03 -0.04 3.22 3.20 1ckyA8 TYR 20 H -0.31 -0.12 -0.63 -0.55 8.29 6.68 1ckyA8 TYR 20 HA 0.07 -0.02 0.16 -0.75 4.56 4.01 1ckyA8 TYR 20 HB2 0.04 0.19 -0.05 -0.04 3.06 3.20 1ckyA8 TYR 20 HB3 0.04 -0.13 0.14 -0.04 2.98 2.98 1ckyA8 TYR 20 HD2 0.04 -0.03 -0.26 -0.04 7.15 6.86 1ckyA8 TYR 20 HE2 0.05 0.06 -0.03 -0.04 6.85 6.88 1ckyA8 ARG 21 H 0.15 0.19 -0.30 -0.55 8.46 7.95 1ckyA8 ARG 21 HA 0.10 0.17 0.64 -0.75 4.34 4.50 1ckyA8 ARG 21 HB2 0.14 0.16 0.04 -0.04 1.90 2.20 1ckyA8 ARG 21 HB3 0.20 -0.06 0.13 -0.04 1.80 2.03 1ckyA8 ARG 21 HG2 0.08 -0.02 0.14 -0.04 1.67 1.82 1ckyA8 ARG 21 HG3 0.07 0.01 0.06 -0.04 1.67 1.77 1ckyA8 ARG 21 HD2 0.06 -0.03 0.02 -0.04 3.22 3.24 1ckyA8 ARG 21 HD3 0.06 0.00 0.01 -0.04 3.22 3.24 1ckyA8 SER 22 H 0.08 0.01 -0.70 -0.55 8.46 7.30 1ckyA8 SER 22 HA 0.02 0.10 0.21 -0.75 4.49 4.06 1ckyA8 SER 22 HB2 -0.06 -0.11 -0.50 -0.04 3.95 3.23 1ckyA8 SER 22 HB3 -0.05 -0.03 0.19 -0.04 3.93 4.00 1ckyA8 VAL 23 H 0.07 0.03 0.04 -0.55 8.24 7.83 1ckyA8 VAL 23 HA 0.04 0.28 0.89 -0.75 4.13 4.58 1ckyA8 VAL 23 HB 0.19 -0.09 0.12 -0.04 2.12 2.30 1ckyA8 VAL 23 HG13 0.09 0.02 -0.02 -0.04 0.97 1.03 1ckyA8 VAL 23 HG23 0.04 -0.01 -0.28 -0.04 0.95 0.66 1ckyA8 ILE 24 H 0.10 0.11 0.14 -0.55 8.25 8.05 1ckyA8 ILE 24 HA 0.03 0.18 0.64 -0.75 4.18 4.27 1ckyA8 ILE 24 HB 0.03 -0.04 0.15 -0.04 1.89 1.98 1ckyA8 ILE 24 HG12 -0.02 -0.00 0.07 -0.04 1.49 1.50 1ckyA8 ILE 24 HG13 0.00 0.01 0.13 -0.04 1.21 1.31 1ckyA8 ILE 24 HG23 0.01 0.01 0.04 -0.04 0.93 0.96 1ckyA8 ILE 24 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.82 1ckyA8 LYS 25 H 0.03 0.25 -0.87 -0.55 8.42 7.28 1ckyA8 LYS 25 HA 0.02 0.09 0.55 -0.75 4.32 4.23 1ckyA8 LYS 25 HB2 0.03 -0.02 -0.38 -0.04 1.87 1.46 1ckyA8 LYS 25 HB3 0.03 0.03 -0.19 -0.04 1.79 1.62 1ckyA8 LYS 25 HG2 0.02 -0.05 -0.00 -0.04 1.46 1.39 1ckyA8 LYS 25 HG3 0.02 0.05 0.14 -0.04 1.46 1.63 1ckyA8 LYS 25 HD2 0.02 0.03 -0.04 -0.04 1.69 1.67 1ckyA8 LYS 25 HD3 0.03 0.01 -0.06 -0.04 1.68 1.62 1ckyA8 LYS 25 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 1ckyA8 LYS 25 HE3 0.01 0.01 0.01 -0.04 2.99 2.99 1ckyA8 ALA 26 H 0.01 0.11 -0.00 -0.55 8.40 7.97 1ckyA8 ALA 26 HA 0.01 0.24 0.57 -0.75 4.34 4.40 1ckyA8 ALA 26 HB3 0.01 0.03 -0.08 -0.04 1.41 1.33