============================================================================= 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 -1.038 -1.465 12.102 -99.200 -91.000 TYR 15 0.840 2.719 -4.705 5.973 -99.200 -91.000 TYR 18 0.840 11.501 0.547 3.100 -99.200 -91.000 TYR 20 0.840 12.940 1.534 -3.947 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ckyA5 MET 1 HA 0.00 -0.07 0.15 -0.75 4.52 3.85 1ckyA5 MET 1 HB2 -0.00 -0.03 0.05 -0.04 2.15 2.13 1ckyA5 MET 1 HB3 -0.00 -0.00 -0.05 -0.04 2.03 1.94 1ckyA5 MET 1 HG2 -0.00 -0.01 -0.04 -0.04 2.63 2.54 1ckyA5 MET 1 HG3 -0.00 -0.02 0.02 -0.04 2.56 2.52 1ckyA5 MET 1 HE3 -0.00 -0.00 -0.00 -0.04 2.10 2.05 1ckyA5 PRO 2 HA 0.00 0.03 0.47 -0.51 4.44 4.43 1ckyA5 PRO 2 HB2 0.00 0.02 0.02 -0.04 2.28 2.28 1ckyA5 PRO 2 HB3 0.00 -0.07 0.05 -0.04 2.02 1.96 1ckyA5 PRO 2 HG2 0.00 0.02 0.13 -0.04 2.03 2.14 1ckyA5 PRO 2 HG3 -0.00 0.00 0.05 -0.04 2.03 2.04 1ckyA5 PRO 2 HD2 0.00 0.26 0.13 -0.04 3.68 4.04 1ckyA5 PRO 2 HD3 -0.00 0.03 0.12 -0.04 3.65 3.76 1ckyA5 GLY 3 H 0.00 0.30 0.23 -0.55 8.43 8.41 1ckyA5 GLY 3 HA2 0.00 -0.01 0.26 -0.51 4.01 3.76 1ckyA5 GLY 3 HA3 0.00 0.10 0.42 -0.51 4.01 4.02 1ckyA5 THR 4 H 0.00 0.14 0.08 -0.55 8.28 7.95 1ckyA5 THR 4 HA 0.00 -0.02 0.32 -0.75 4.39 3.93 1ckyA5 THR 4 HB 0.00 -0.00 0.03 -0.04 4.32 4.30 1ckyA5 THR 4 HG23 0.00 0.04 -0.21 -0.04 1.22 1.01 1ckyA5 ILE 5 H 0.00 0.07 -0.30 -0.55 8.25 7.48 1ckyA5 ILE 5 HA 0.00 0.14 0.78 -0.75 4.18 4.35 1ckyA5 ILE 5 HB 0.01 -0.05 0.03 -0.04 1.89 1.84 1ckyA5 ILE 5 HG12 0.01 -0.07 0.03 -0.04 1.49 1.41 1ckyA5 ILE 5 HG13 0.00 0.43 -0.49 -0.04 1.21 1.11 1ckyA5 ILE 5 HG23 0.01 -0.03 -0.02 -0.04 0.93 0.86 1ckyA5 ILE 5 HD13 0.01 -0.07 0.01 -0.04 0.88 0.79 1ckyA5 LYS 6 H 0.00 0.21 -0.13 -0.55 8.42 7.95 1ckyA5 LYS 6 HA 0.00 0.18 0.64 -0.75 4.32 4.39 1ckyA5 LYS 6 HB2 -0.00 0.00 -0.23 -0.04 1.87 1.60 1ckyA5 LYS 6 HB3 -0.00 0.01 0.11 -0.04 1.79 1.86 1ckyA5 LYS 6 HG2 -0.01 0.00 0.04 -0.04 1.46 1.45 1ckyA5 LYS 6 HG3 -0.01 -0.05 0.06 -0.04 1.46 1.43 1ckyA5 LYS 6 HD2 -0.00 0.16 0.11 -0.04 1.69 1.91 1ckyA5 LYS 6 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.64 1ckyA5 LYS 6 HE2 -0.02 -0.06 -0.07 -0.04 2.99 2.80 1ckyA5 LYS 6 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.90 1ckyA5 GLU 7 H 0.00 0.20 -0.09 -0.55 8.60 8.17 1ckyA5 GLU 7 HA -0.00 0.23 0.85 -0.75 4.29 4.61 1ckyA5 GLU 7 HB2 0.00 -0.01 -0.09 -0.04 2.09 1.95 1ckyA5 GLU 7 HB3 0.00 0.03 0.12 -0.04 1.99 2.10 1ckyA5 GLU 7 HG2 0.00 -0.01 0.16 -0.04 2.34 2.45 1ckyA5 GLU 7 HG3 -0.00 0.02 0.13 -0.04 2.34 2.44 1ckyA5 ASN 8 H -0.00 0.17 -0.30 -0.55 8.53 7.85 1ckyA5 ASN 8 HA 0.00 0.13 0.66 -0.75 4.76 4.80 1ckyA5 ASN 8 HB2 0.01 0.03 -0.27 -0.04 2.88 2.61 1ckyA5 ASN 8 HB3 0.02 0.03 0.14 -0.04 2.79 2.93 1ckyA5 ASN 8 HD21 0.03 0.02 -0.02 -0.04 7.03 7.02 1ckyA5 ASN 8 HD22 0.02 0.01 -0.01 -0.04 7.74 7.72 1ckyA5 ILE 9 H -0.01 0.19 0.00 -0.55 8.25 7.89 1ckyA5 ILE 9 HA -0.04 0.07 0.36 -0.75 4.18 3.81 1ckyA5 ILE 9 HB -0.02 -0.03 0.05 -0.04 1.89 1.85 1ckyA5 ILE 9 HG12 -0.03 0.03 0.02 -0.04 1.49 1.46 1ckyA5 ILE 9 HG13 -0.03 0.02 0.03 -0.04 1.21 1.19 1ckyA5 ILE 9 HG23 -0.06 0.00 -0.08 -0.04 0.93 0.74 1ckyA5 ILE 9 HD13 -0.01 -0.00 -0.01 -0.04 0.88 0.82 1ckyA5 ILE 10 H 0.01 -0.11 -0.74 -0.55 8.25 6.85 1ckyA5 ILE 10 HA 0.04 0.03 0.27 -0.75 4.18 3.76 1ckyA5 ILE 10 HB 0.06 0.04 -0.11 -0.04 1.89 1.84 1ckyA5 ILE 10 HG12 0.02 -0.08 -0.03 -0.04 1.49 1.35 1ckyA5 ILE 10 HG13 0.03 0.06 -0.00 -0.04 1.21 1.26 1ckyA5 ILE 10 HG23 0.10 0.01 0.01 -0.04 0.93 1.01 1ckyA5 ILE 10 HD13 0.03 -0.00 -0.03 -0.04 0.88 0.83 1ckyA5 PHE 11 H 0.23 0.12 0.09 -0.55 8.34 8.23 1ckyA5 PHE 11 HA 0.04 0.12 0.43 -0.75 4.62 4.45 1ckyA5 PHE 11 HB2 0.07 -0.01 0.18 -0.04 3.15 3.35 1ckyA5 PHE 11 HB3 0.13 0.01 0.24 -0.04 3.06 3.39 1ckyA5 PHE 11 HD2 -0.01 -0.05 -0.02 -0.04 7.28 7.17 1ckyA5 PHE 11 HE2 -0.01 0.01 -0.02 -0.04 7.38 7.32 1ckyA5 PHE 11 HZ -0.01 0.01 -0.01 -0.04 7.32 7.28 1ckyA5 GLY 12 H 0.06 1.35 -0.04 -0.55 8.43 9.25 1ckyA5 GLY 12 HA2 0.27 0.09 0.48 -0.51 4.01 4.35 1ckyA5 GLY 12 HA3 0.11 0.08 0.24 -0.51 4.01 3.94 1ckyA5 VAL 13 H 0.06 0.15 -0.36 -0.55 8.24 7.54 1ckyA5 VAL 13 HA 0.05 0.18 0.71 -0.75 4.13 4.31 1ckyA5 VAL 13 HB -0.02 0.05 0.03 -0.04 2.12 2.14 1ckyA5 VAL 13 HG13 -0.08 -0.01 -0.03 -0.04 0.97 0.81 1ckyA5 VAL 13 HG23 -0.00 -0.01 0.09 -0.04 0.95 0.99 1ckyA5 SER 14 H 0.02 0.29 -0.70 -0.55 8.46 7.52 1ckyA5 SER 14 HA -0.19 0.19 0.82 -0.75 4.49 4.56 1ckyA5 SER 14 HB2 0.05 -0.03 -0.09 -0.04 3.95 3.84 1ckyA5 SER 14 HB3 -1.43 0.06 0.06 -0.04 3.93 2.58 1ckyA5 TYR 15 H -0.01 0.10 -0.17 -0.55 8.29 7.66 1ckyA5 TYR 15 HA 0.05 0.09 0.57 -0.75 4.56 4.52 1ckyA5 TYR 15 HB2 0.03 0.05 0.05 -0.04 3.06 3.15 1ckyA5 TYR 15 HB3 0.02 0.02 0.19 -0.04 2.98 3.17 1ckyA5 TYR 15 HD2 0.03 -0.01 -0.03 -0.04 7.15 7.10 1ckyA5 TYR 15 HE2 0.05 0.15 0.04 -0.04 6.85 7.05 1ckyA5 ASP 16 H 0.06 -0.01 -0.01 -0.55 8.40 7.89 1ckyA5 ASP 16 HA 0.09 0.24 0.36 -0.75 4.63 4.57 1ckyA5 ASP 16 HB2 0.10 0.05 -0.14 -0.04 2.71 2.68 1ckyA5 ASP 16 HB3 0.06 -0.03 0.10 -0.04 2.70 2.78 1ckyA5 GLU 17 H 0.09 -0.00 0.02 -0.55 8.60 8.16 1ckyA5 GLU 17 HA 0.04 0.22 0.72 -0.75 4.29 4.52 1ckyA5 GLU 17 HB2 0.02 0.04 -0.04 -0.04 2.09 2.08 1ckyA5 GLU 17 HB3 0.02 0.05 0.14 -0.04 1.99 2.15 1ckyA5 GLU 17 HG2 0.02 0.21 -0.19 -0.04 2.34 2.34 1ckyA5 GLU 17 HG3 0.03 -0.22 -0.46 -0.04 2.34 1.65 1ckyA5 TYR 18 H 0.19 -0.01 -0.04 -0.55 8.29 7.88 1ckyA5 TYR 18 HA 0.03 0.21 0.39 -0.75 4.56 4.43 1ckyA5 TYR 18 HB2 0.04 0.09 0.01 -0.04 3.06 3.15 1ckyA5 TYR 18 HB3 0.07 -0.18 -0.07 -0.04 2.98 2.77 1ckyA5 TYR 18 HD2 0.10 -0.13 -0.26 -0.04 7.15 6.82 1ckyA5 TYR 18 HE2 0.06 0.03 -0.06 -0.04 6.85 6.84 1ckyA5 ARG 19 H 0.09 -0.03 -0.92 -0.55 8.46 7.05 1ckyA5 ARG 19 HA 0.07 0.02 0.15 -0.75 4.34 3.83 1ckyA5 ARG 19 HB2 -0.04 0.03 -0.15 -0.04 1.90 1.70 1ckyA5 ARG 19 HB3 -0.15 0.29 -0.10 -0.04 1.80 1.80 1ckyA5 ARG 19 HG2 0.03 0.02 0.16 -0.04 1.67 1.84 1ckyA5 ARG 19 HG3 0.07 -0.05 0.11 -0.04 1.67 1.76 1ckyA5 ARG 19 HD2 -0.05 0.02 -0.02 -0.04 3.22 3.13 1ckyA5 ARG 19 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.17 1ckyA5 TYR 20 H 0.30 -0.31 -0.55 -0.55 8.29 7.18 1ckyA5 TYR 20 HA 0.12 0.01 0.21 -0.75 4.56 4.14 1ckyA5 TYR 20 HB2 0.15 0.26 -0.50 -0.04 3.06 2.93 1ckyA5 TYR 20 HB3 0.42 -0.02 -0.03 -0.04 2.98 3.30 1ckyA5 TYR 20 HD2 0.08 0.15 0.15 -0.04 7.15 7.49 1ckyA5 TYR 20 HE2 0.04 -0.01 0.03 -0.04 6.85 6.87 1ckyA5 ARG 21 H 0.22 -0.18 -0.19 -0.55 8.46 7.77 1ckyA5 ARG 21 HA 0.02 0.27 0.82 -0.75 4.34 4.70 1ckyA5 ARG 21 HB2 -0.05 -0.03 -0.17 -0.04 1.90 1.60 1ckyA5 ARG 21 HB3 0.09 -0.04 0.13 -0.04 1.80 1.94 1ckyA5 ARG 21 HG2 -0.01 0.04 0.04 -0.04 1.67 1.70 1ckyA5 ARG 21 HG3 -0.09 0.08 0.09 -0.04 1.67 1.71 1ckyA5 ARG 21 HD2 -0.24 0.03 0.00 -0.04 3.22 2.97 1ckyA5 ARG 21 HD3 -0.73 -0.02 -0.05 -0.04 3.22 2.38 1ckyA5 SER 22 H -0.01 0.14 -0.07 -0.55 8.46 7.97 1ckyA5 SER 22 HA -0.00 0.28 0.34 -0.75 4.49 4.35 1ckyA5 SER 22 HB2 0.07 0.40 0.62 -0.04 3.95 5.00 1ckyA5 SER 22 HB3 0.03 -0.06 0.23 -0.04 3.93 4.09 1ckyA5 VAL 23 H 0.00 -0.06 -0.11 -0.55 8.24 7.52 1ckyA5 VAL 23 HA 0.04 0.31 0.76 -0.75 4.13 4.49 1ckyA5 VAL 23 HB 0.02 0.02 -0.07 -0.04 2.12 2.06 1ckyA5 VAL 23 HG13 0.04 0.08 -0.10 -0.04 0.97 0.95 1ckyA5 VAL 23 HG23 0.10 -0.08 -0.35 -0.04 0.95 0.57 1ckyA5 ILE 24 H -0.03 0.01 -0.03 -0.55 8.25 7.65 1ckyA5 ILE 24 HA -0.00 0.27 0.75 -0.75 4.18 4.44 1ckyA5 ILE 24 HB -0.05 -0.03 0.07 -0.04 1.89 1.84 1ckyA5 ILE 24 HG12 -0.00 -0.13 -0.15 -0.04 1.49 1.17 1ckyA5 ILE 24 HG13 0.00 0.04 -0.03 -0.04 1.21 1.18 1ckyA5 ILE 24 HG23 -0.01 0.02 0.11 -0.04 0.93 1.01 1ckyA5 ILE 24 HD13 0.01 0.05 -0.13 -0.04 0.88 0.77 1ckyA5 LYS 25 H -0.01 0.12 -0.91 -0.55 8.42 7.06 1ckyA5 LYS 25 HA -0.01 0.07 0.33 -0.75 4.32 3.96 1ckyA5 LYS 25 HB2 -0.04 0.10 -0.44 -0.04 1.87 1.44 1ckyA5 LYS 25 HB3 -0.04 -0.07 0.02 -0.04 1.79 1.66 1ckyA5 LYS 25 HG2 -0.03 -0.03 -0.00 -0.04 1.46 1.36 1ckyA5 LYS 25 HG3 -0.02 0.01 -0.07 -0.04 1.46 1.34 1ckyA5 LYS 25 HD2 -0.01 -0.04 0.05 -0.04 1.69 1.65 1ckyA5 LYS 25 HD3 -0.02 0.35 0.29 -0.04 1.68 2.26 1ckyA5 LYS 25 HE2 -0.02 0.01 0.04 -0.04 2.99 2.99 1ckyA5 LYS 25 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.90 1ckyA5 ALA 26 H -0.00 0.18 -0.06 -0.55 8.40 7.98 1ckyA5 ALA 26 HA -0.00 0.08 0.18 -0.75 4.34 3.84 1ckyA5 ALA 26 HB3 0.01 0.07 0.02 -0.04 1.41 1.48