============================================================================= 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 0.759 -6.474 5.357 -99.200 -91.000 TYR 15 0.840 0.959 -11.217 -0.209 -99.200 -91.000 TYR 18 0.840 2.329 0.701 -3.743 -99.200 -91.000 TYR 20 0.840 10.034 -4.705 -3.666 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ckyA4 MET 1 HA -0.01 -0.01 0.13 -0.75 4.52 3.88 1ckyA4 MET 1 HB2 -0.01 -0.00 0.11 -0.04 2.15 2.21 1ckyA4 MET 1 HB3 -0.01 -0.08 0.12 -0.04 2.03 2.03 1ckyA4 MET 1 HG2 -0.01 0.03 0.04 -0.04 2.63 2.65 1ckyA4 MET 1 HG3 -0.01 0.00 0.03 -0.04 2.56 2.55 1ckyA4 MET 1 HE3 -0.01 0.00 0.01 -0.04 2.10 2.07 1ckyA4 PRO 2 HA -0.01 0.05 0.43 -0.51 4.44 4.40 1ckyA4 PRO 2 HB2 -0.01 -0.01 0.21 -0.04 2.28 2.44 1ckyA4 PRO 2 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.06 1ckyA4 PRO 2 HG2 -0.01 0.09 0.03 -0.04 2.03 2.09 1ckyA4 PRO 2 HG3 -0.01 -0.01 0.07 -0.04 2.03 2.04 1ckyA4 PRO 2 HD2 -0.01 0.05 0.06 -0.04 3.68 3.74 1ckyA4 PRO 2 HD3 -0.01 0.20 0.12 -0.04 3.65 3.92 1ckyA4 GLY 3 H -0.01 0.57 -0.50 -0.55 8.43 7.94 1ckyA4 GLY 3 HA2 -0.01 -0.03 0.23 -0.51 4.01 3.69 1ckyA4 GLY 3 HA3 -0.01 0.02 0.26 -0.51 4.01 3.77 1ckyA4 THR 4 H -0.01 0.08 0.09 -0.55 8.28 7.89 1ckyA4 THR 4 HA -0.01 -0.04 0.32 -0.75 4.39 3.91 1ckyA4 THR 4 HB -0.01 -0.02 0.02 -0.04 4.32 4.28 1ckyA4 THR 4 HG23 -0.01 0.03 -0.29 -0.04 1.22 0.91 1ckyA4 ILE 5 H -0.01 0.06 -0.18 -0.55 8.25 7.57 1ckyA4 ILE 5 HA -0.01 0.14 0.22 -0.75 4.18 3.77 1ckyA4 ILE 5 HB -0.01 -0.06 0.02 -0.04 1.89 1.80 1ckyA4 ILE 5 HG12 -0.01 0.03 -0.01 -0.04 1.49 1.46 1ckyA4 ILE 5 HG13 -0.01 0.07 -0.07 -0.04 1.21 1.15 1ckyA4 ILE 5 HG23 -0.01 0.01 -0.04 -0.04 0.93 0.84 1ckyA4 ILE 5 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.78 1ckyA4 LYS 6 H -0.01 -0.08 -0.92 -0.55 8.42 6.86 1ckyA4 LYS 6 HA -0.03 0.17 0.66 -0.75 4.32 4.37 1ckyA4 LYS 6 HB2 -0.01 -0.06 0.04 -0.04 1.87 1.80 1ckyA4 LYS 6 HB3 -0.02 -0.02 0.22 -0.04 1.79 1.92 1ckyA4 LYS 6 HG2 -0.02 0.07 -0.04 -0.04 1.46 1.43 1ckyA4 LYS 6 HG3 -0.01 -0.01 -0.02 -0.04 1.46 1.39 1ckyA4 LYS 6 HD2 -0.03 -0.03 0.05 -0.04 1.69 1.65 1ckyA4 LYS 6 HD3 -0.03 0.02 0.01 -0.04 1.68 1.63 1ckyA4 LYS 6 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1ckyA4 LYS 6 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1ckyA4 GLU 7 H -0.03 0.41 -0.49 -0.55 8.60 7.94 1ckyA4 GLU 7 HA -0.03 0.05 0.45 -0.75 4.29 4.01 1ckyA4 GLU 7 HB2 -0.02 0.26 0.11 -0.04 2.09 2.40 1ckyA4 GLU 7 HB3 -0.04 -0.03 0.16 -0.04 1.99 2.05 1ckyA4 GLU 7 HG2 -0.04 -0.14 0.19 -0.04 2.34 2.31 1ckyA4 GLU 7 HG3 -0.02 -0.00 0.08 -0.04 2.34 2.35 1ckyA4 ASN 8 H -0.05 0.75 -0.55 -0.55 8.53 8.12 1ckyA4 ASN 8 HA -0.11 0.04 0.58 -0.75 4.76 4.52 1ckyA4 ASN 8 HB2 -0.09 0.06 0.05 -0.04 2.88 2.86 1ckyA4 ASN 8 HB3 -0.16 -0.02 0.22 -0.04 2.79 2.79 1ckyA4 ASN 8 HD21 -0.07 -0.00 -0.13 -0.04 7.03 6.78 1ckyA4 ASN 8 HD22 -0.09 0.03 -0.05 -0.04 7.74 7.59 1ckyA4 ILE 9 H -0.06 0.37 -0.59 -0.55 8.25 7.42 1ckyA4 ILE 9 HA -0.02 0.01 0.28 -0.75 4.18 3.69 1ckyA4 ILE 9 HB -0.04 0.05 -0.02 -0.04 1.89 1.84 1ckyA4 ILE 9 HG12 -0.00 0.02 0.03 -0.04 1.49 1.49 1ckyA4 ILE 9 HG13 -0.01 -0.03 0.03 -0.04 1.21 1.16 1ckyA4 ILE 9 HG23 0.03 0.06 0.00 -0.04 0.93 0.98 1ckyA4 ILE 9 HD13 -0.03 0.01 -0.01 -0.04 0.88 0.80 1ckyA4 ILE 10 H 0.02 0.09 0.15 -0.55 8.25 7.96 1ckyA4 ILE 10 HA 0.03 0.02 0.47 -0.75 4.18 3.95 1ckyA4 ILE 10 HB 0.07 0.01 0.17 -0.04 1.89 2.10 1ckyA4 ILE 10 HG12 0.05 0.02 0.09 -0.04 1.49 1.61 1ckyA4 ILE 10 HG13 0.04 0.02 0.12 -0.04 1.21 1.35 1ckyA4 ILE 10 HG23 0.11 -0.00 -0.08 -0.04 0.93 0.91 1ckyA4 ILE 10 HD13 0.03 0.01 0.09 -0.04 0.88 0.96 1ckyA4 PHE 11 H 0.10 0.09 0.21 -0.55 8.34 8.19 1ckyA4 PHE 11 HA 0.01 -0.18 0.32 -0.75 4.62 4.01 1ckyA4 PHE 11 HB2 -0.00 -0.08 0.01 -0.04 3.15 3.04 1ckyA4 PHE 11 HB3 -0.01 0.20 -0.46 -0.04 3.06 2.75 1ckyA4 PHE 11 HD2 -0.03 -0.05 0.04 -0.04 7.28 7.20 1ckyA4 PHE 11 HE2 -0.07 -0.02 0.03 -0.04 7.38 7.27 1ckyA4 PHE 11 HZ -0.01 0.00 0.03 -0.04 7.32 7.31 1ckyA4 GLY 12 H -0.11 0.34 -0.41 -0.55 8.43 7.71 1ckyA4 GLY 12 HA2 -0.28 0.11 0.29 -0.51 4.01 3.61 1ckyA4 GLY 12 HA3 -0.16 0.01 0.20 -0.51 4.01 3.55 1ckyA4 VAL 13 H -0.16 0.14 0.01 -0.55 8.24 7.68 1ckyA4 VAL 13 HA -0.09 0.27 0.75 -0.75 4.13 4.31 1ckyA4 VAL 13 HB -0.09 -0.01 0.01 -0.04 2.12 1.98 1ckyA4 VAL 13 HG13 -0.06 -0.01 -0.05 -0.04 0.97 0.81 1ckyA4 VAL 13 HG23 -0.05 0.02 0.03 -0.04 0.95 0.90 1ckyA4 SER 14 H -0.10 0.04 -0.61 -0.55 8.46 7.25 1ckyA4 SER 14 HA 0.10 0.10 0.37 -0.75 4.49 4.30 1ckyA4 SER 14 HB2 0.07 0.03 0.05 -0.04 3.95 4.07 1ckyA4 SER 14 HB3 0.20 -0.18 0.13 -0.04 3.93 4.04 1ckyA4 TYR 15 H 0.20 0.06 0.01 -0.55 8.29 8.00 1ckyA4 TYR 15 HA 0.16 0.04 0.31 -0.75 4.56 4.32 1ckyA4 TYR 15 HB2 0.03 0.05 -0.71 -0.04 3.06 2.39 1ckyA4 TYR 15 HB3 0.06 0.09 0.37 -0.04 2.98 3.46 1ckyA4 TYR 15 HD2 0.05 0.03 -0.13 -0.04 7.15 7.05 1ckyA4 TYR 15 HE2 0.07 0.01 -0.03 -0.04 6.85 6.85 1ckyA4 ASP 16 H 0.15 0.09 0.08 -0.55 8.40 8.17 1ckyA4 ASP 16 HA 0.34 -0.05 0.26 -0.75 4.63 4.43 1ckyA4 ASP 16 HB2 0.08 -0.02 0.04 -0.04 2.71 2.77 1ckyA4 ASP 16 HB3 0.21 0.14 -0.21 -0.04 2.70 2.80 1ckyA4 GLU 17 H 0.24 -0.34 -1.06 -0.55 8.60 6.90 1ckyA4 GLU 17 HA 0.11 0.20 0.87 -0.75 4.29 4.72 1ckyA4 GLU 17 HB2 0.13 0.09 -0.01 -0.04 2.09 2.26 1ckyA4 GLU 17 HB3 0.16 0.27 -0.01 -0.04 1.99 2.38 1ckyA4 GLU 17 HG2 0.07 -0.12 0.05 -0.04 2.34 2.30 1ckyA4 GLU 17 HG3 0.06 -0.01 0.05 -0.04 2.34 2.40 1ckyA4 TYR 18 H 0.24 -0.17 -0.17 -0.55 8.29 7.64 1ckyA4 TYR 18 HA -0.02 0.28 0.49 -0.75 4.56 4.55 1ckyA4 TYR 18 HB2 0.04 0.06 0.09 -0.04 3.06 3.20 1ckyA4 TYR 18 HB3 0.04 -0.19 0.09 -0.04 2.98 2.88 1ckyA4 TYR 18 HD2 0.01 -0.07 -0.01 -0.04 7.15 7.04 1ckyA4 TYR 18 HE2 -0.00 0.08 0.03 -0.04 6.85 6.92 1ckyA4 ARG 19 H -0.20 0.42 -0.98 -0.55 8.46 7.15 1ckyA4 ARG 19 HA -0.93 0.07 0.14 -0.75 4.34 2.86 1ckyA4 ARG 19 HB2 -0.34 0.05 -0.07 -0.04 1.90 1.50 1ckyA4 ARG 19 HB3 -0.45 0.10 -0.27 -0.04 1.80 1.14 1ckyA4 ARG 19 HG2 -0.29 -0.00 0.10 -0.04 1.67 1.44 1ckyA4 ARG 19 HG3 -0.43 -0.00 0.04 -0.04 1.67 1.23 1ckyA4 ARG 19 HD2 -0.17 0.00 -0.01 -0.04 3.22 3.01 1ckyA4 ARG 19 HD3 -0.22 0.01 -0.03 -0.04 3.22 2.94 1ckyA4 TYR 20 H -0.08 -0.11 -0.71 -0.55 8.29 6.84 1ckyA4 TYR 20 HA 0.10 -0.11 0.19 -0.75 4.56 3.99 1ckyA4 TYR 20 HB2 0.02 0.09 0.19 -0.04 3.06 3.32 1ckyA4 TYR 20 HB3 0.03 -0.02 0.06 -0.04 2.98 3.01 1ckyA4 TYR 20 HD2 0.03 -0.04 -0.13 -0.04 7.15 6.97 1ckyA4 TYR 20 HE2 0.02 0.08 -0.12 -0.04 6.85 6.79 1ckyA4 ARG 21 H 0.15 0.33 -0.31 -0.55 8.46 8.07 1ckyA4 ARG 21 HA 0.05 0.16 0.72 -0.75 4.34 4.52 1ckyA4 ARG 21 HB2 -0.30 0.17 0.06 -0.04 1.90 1.78 1ckyA4 ARG 21 HB3 0.22 -0.06 0.21 -0.04 1.80 2.13 1ckyA4 ARG 21 HG2 -0.01 -0.00 0.07 -0.04 1.67 1.68 1ckyA4 ARG 21 HG3 0.05 -0.10 0.08 -0.04 1.67 1.67 1ckyA4 ARG 21 HD2 -0.03 0.03 0.03 -0.04 3.22 3.21 1ckyA4 ARG 21 HD3 -0.15 0.05 -0.00 -0.04 3.22 3.08 1ckyA4 SER 22 H 0.15 0.38 -0.60 -0.55 8.46 7.84 1ckyA4 SER 22 HA 0.11 0.23 0.79 -0.75 4.49 4.86 1ckyA4 SER 22 HB2 0.15 -0.03 -0.03 -0.04 3.95 4.00 1ckyA4 SER 22 HB3 0.10 0.03 0.21 -0.04 3.93 4.24 1ckyA4 VAL 23 H 0.08 0.21 -0.05 -0.55 8.24 7.94 1ckyA4 VAL 23 HA 0.04 0.21 0.69 -0.75 4.13 4.31 1ckyA4 VAL 23 HB 0.05 0.01 0.20 -0.04 2.12 2.34 1ckyA4 VAL 23 HG13 0.03 0.01 0.09 -0.04 0.97 1.06 1ckyA4 VAL 23 HG23 0.08 0.03 0.04 -0.04 0.95 1.06 1ckyA4 ILE 24 H 0.04 0.37 -0.58 -0.55 8.25 7.53 1ckyA4 ILE 24 HA 0.03 0.04 0.20 -0.75 4.18 3.70 1ckyA4 ILE 24 HB 0.02 -0.02 -0.14 -0.04 1.89 1.71 1ckyA4 ILE 24 HG12 0.01 0.00 0.01 -0.04 1.49 1.48 1ckyA4 ILE 24 HG13 0.02 0.03 0.06 -0.04 1.21 1.27 1ckyA4 ILE 24 HG23 0.02 0.07 -0.06 -0.04 0.93 0.91 1ckyA4 ILE 24 HD13 0.02 -0.00 0.02 -0.04 0.88 0.88 1ckyA4 LYS 25 H 0.04 -0.11 -0.79 -0.55 8.42 7.01 1ckyA4 LYS 25 HA 0.03 -0.02 0.18 -0.75 4.32 3.76 1ckyA4 LYS 25 HB2 0.03 -0.07 -0.18 -0.04 1.87 1.61 1ckyA4 LYS 25 HB3 0.02 0.09 0.08 -0.04 1.79 1.94 1ckyA4 LYS 25 HG2 0.02 0.00 0.07 -0.04 1.46 1.51 1ckyA4 LYS 25 HG3 0.02 -0.00 0.03 -0.04 1.46 1.47 1ckyA4 LYS 25 HD2 0.03 0.01 -0.00 -0.04 1.69 1.68 1ckyA4 LYS 25 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.62 1ckyA4 LYS 25 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.96 1ckyA4 LYS 25 HE3 0.01 0.00 0.01 -0.04 2.99 2.98 1ckyA4 ALA 26 H 0.03 0.44 -0.33 -0.55 8.40 7.99 1ckyA4 ALA 26 HA 0.01 0.15 0.38 -0.75 4.34 4.13 1ckyA4 ALA 26 HB3 0.02 0.01 0.05 -0.04 1.41 1.45