============================================================================= 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. PHE 3 1.000 8.092 -0.985 13.459 -99.200 -91.000 PHE 11 1.000 -3.742 -5.252 4.451 -99.200 -91.000 PHE 23 1.000 -5.760 0.330 -6.430 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1irrA8 GLU 1 HA -0.15 -0.01 0.18 -0.75 4.29 3.57 1irrA8 GLU 1 HB2 -0.06 -0.05 0.03 -0.04 2.09 1.97 1irrA8 GLU 1 HB3 -0.06 -0.02 -0.03 -0.04 1.99 1.84 1irrA8 GLU 1 HG2 -0.06 0.02 0.06 -0.04 2.34 2.31 1irrA8 GLU 1 HG3 -0.05 -0.01 0.04 -0.04 2.34 2.28 1irrA8 ASN 2 H -0.12 0.20 0.08 -0.55 8.53 8.14 1irrA8 ASN 2 HA -0.08 0.15 0.63 -0.75 4.76 4.71 1irrA8 ASN 2 HB2 -0.05 0.08 0.14 -0.04 2.88 3.01 1irrA8 ASN 2 HB3 -0.03 -0.36 0.17 -0.04 2.79 2.53 1irrA8 ASN 2 HD21 0.01 0.03 0.01 -0.04 7.03 7.03 1irrA8 ASN 2 HD22 -0.01 0.03 0.02 -0.04 7.74 7.73 1irrA8 PHE 3 H 0.09 0.07 0.18 -0.55 8.34 8.13 1irrA8 PHE 3 HA -0.02 0.29 0.84 -0.75 4.62 4.98 1irrA8 PHE 3 HB2 -0.01 -0.04 0.06 -0.04 3.15 3.11 1irrA8 PHE 3 HB3 -0.02 0.01 0.17 -0.04 3.06 3.18 1irrA8 PHE 3 HD2 -0.02 -0.04 -0.01 -0.04 7.28 7.17 1irrA8 PHE 3 HE2 -0.01 -0.02 -0.02 -0.04 7.38 7.28 1irrA8 PHE 3 HZ -0.01 -0.03 -0.02 -0.04 7.32 7.22 1irrA8 VAL 4 H 0.03 -0.16 0.12 -0.55 8.24 7.68 1irrA8 VAL 4 HA 0.03 0.25 0.87 -0.75 4.13 4.53 1irrA8 VAL 4 HB 0.02 0.02 0.02 -0.04 2.12 2.13 1irrA8 VAL 4 HG13 0.03 0.03 -0.04 -0.04 0.97 0.96 1irrA8 VAL 4 HG23 0.04 -0.03 0.02 -0.04 0.95 0.94 1irrA8 GLY 5 H -0.01 -0.20 0.10 -0.55 8.43 7.78 1irrA8 GLY 5 HA2 -0.01 0.24 0.93 -0.51 4.01 4.66 1irrA8 GLY 5 HA3 -0.02 -0.02 0.30 -0.51 4.01 3.77 1irrA8 GLY 6 H -0.02 0.05 0.10 -0.55 8.43 8.01 1irrA8 GLY 6 HA2 -0.02 -0.05 0.35 -0.51 4.01 3.79 1irrA8 GLY 6 HA3 -0.04 0.25 0.64 -0.51 4.01 4.35 1irrA8 CYS 7 H 0.00 0.10 0.11 -0.55 8.50 8.16 1irrA8 CYS 7 HA 0.02 0.11 0.65 -0.75 4.58 4.60 1irrA8 CYS 7 HB2 0.08 0.40 -0.12 -0.04 2.97 3.29 1irrA8 CYS 7 HB3 0.16 -0.14 -0.31 -0.04 2.97 2.64 1irrA8 ALA 8 H -0.06 0.02 0.04 -0.55 8.40 7.85 1irrA8 ALA 8 HA -0.06 0.20 0.45 -0.75 4.34 4.17 1irrA8 ALA 8 HB3 -0.31 -0.02 0.07 -0.04 1.41 1.11 1irrA8 THR 9 H 0.01 0.14 0.13 -0.55 8.28 8.01 1irrA8 THR 9 HA 0.04 0.15 0.38 -0.75 4.39 4.21 1irrA8 THR 9 HB 0.06 -0.03 0.07 -0.04 4.32 4.38 1irrA8 THR 9 HG23 0.03 0.02 0.02 -0.04 1.22 1.25 1irrA8 GLY 10 H 0.17 0.06 -0.08 -0.55 8.43 8.03 1irrA8 GLY 10 HA2 0.09 0.17 0.49 -0.51 4.01 4.25 1irrA8 GLY 10 HA3 0.15 0.01 0.27 -0.51 4.01 3.92 1irrA8 PHE 11 H 0.34 0.12 -0.98 -0.55 8.34 7.28 1irrA8 PHE 11 HA 0.01 -0.08 0.73 -0.75 4.62 4.53 1irrA8 PHE 11 HB2 0.00 -0.16 0.05 -0.04 3.15 3.00 1irrA8 PHE 11 HB3 -0.01 0.04 -0.26 -0.04 3.06 2.79 1irrA8 PHE 11 HD2 0.00 -0.03 -0.36 -0.04 7.28 6.85 1irrA8 PHE 11 HE2 0.00 0.05 -0.05 -0.04 7.38 7.34 1irrA8 PHE 11 HZ 0.01 0.04 -0.03 -0.04 7.32 7.30 1irrA8 LYS 12 H 0.01 0.32 0.39 -0.55 8.42 8.59 1irrA8 LYS 12 HA 0.07 0.27 0.92 -0.75 4.32 4.83 1irrA8 LYS 12 HB2 0.09 0.08 0.02 -0.04 1.87 2.02 1irrA8 LYS 12 HB3 0.14 -0.27 0.08 -0.04 1.79 1.70 1irrA8 LYS 12 HG2 0.14 0.07 0.01 -0.04 1.46 1.64 1irrA8 LYS 12 HG3 0.10 0.06 0.06 -0.04 1.46 1.64 1irrA8 LYS 12 HD2 0.14 0.02 -0.04 -0.04 1.69 1.77 1irrA8 LYS 12 HD3 0.53 -0.02 -0.10 -0.04 1.68 2.04 1irrA8 LYS 12 HE2 0.10 0.01 0.00 -0.04 2.99 3.06 1irrA8 LYS 12 HE3 0.09 -0.00 -0.02 -0.04 2.99 3.02 1irrA8 ARG 13 H 0.03 0.20 0.14 -0.55 8.46 8.28 1irrA8 ARG 13 HA -0.06 0.04 0.48 -0.75 4.34 4.05 1irrA8 ARG 13 HB2 -0.00 -0.02 0.04 -0.04 1.90 1.88 1irrA8 ARG 13 HB3 0.01 0.02 0.13 -0.04 1.80 1.91 1irrA8 ARG 13 HG2 -0.01 0.01 -0.10 -0.04 1.67 1.53 1irrA8 ARG 13 HG3 -0.05 0.01 -0.49 -0.04 1.67 1.10 1irrA8 ARG 13 HD2 -0.07 0.17 -0.21 -0.04 3.22 3.07 1irrA8 ARG 13 HD3 -0.04 -0.10 -0.18 -0.04 3.22 2.86 1irrA8 THR 14 H -0.21 0.52 0.21 -0.55 8.28 8.25 1irrA8 THR 14 HA -1.22 0.14 0.70 -0.75 4.39 3.26 1irrA8 THR 14 HB -0.66 0.06 0.08 -0.04 4.32 3.76 1irrA8 THR 14 HG23 -0.40 0.05 0.08 -0.04 1.22 0.92 1irrA8 ALA 15 H -0.19 0.24 0.13 -0.55 8.40 8.04 1irrA8 ALA 15 HA -0.03 0.14 0.41 -0.75 4.34 4.10 1irrA8 ALA 15 HB3 0.09 0.02 0.14 -0.04 1.41 1.62 1irrA8 ASP 16 H -0.14 -0.14 -1.08 -0.55 8.40 6.49 1irrA8 ASP 16 HA -0.01 0.21 0.70 -0.75 4.63 4.77 1irrA8 ASP 16 HB2 -0.00 0.02 -0.01 -0.04 2.71 2.67 1irrA8 ASP 16 HB3 0.02 0.07 0.01 -0.04 2.70 2.76 1irrA8 GLY 17 H -0.11 0.05 -0.12 -0.55 8.43 7.70 1irrA8 GLY 17 HA2 -0.04 0.19 0.72 -0.51 4.01 4.37 1irrA8 GLY 17 HA3 -0.07 -0.04 0.35 -0.51 4.01 3.74 1irrA8 ARG 18 H -0.09 0.16 0.17 -0.55 8.46 8.14 1irrA8 ARG 18 HA -0.05 0.18 0.58 -0.75 4.34 4.30 1irrA8 ARG 18 HB2 -0.01 -0.13 0.20 -0.04 1.90 1.92 1irrA8 ARG 18 HB3 -0.02 0.16 -0.13 -0.04 1.80 1.77 1irrA8 ARG 18 HG2 -0.02 -0.08 -0.15 -0.04 1.67 1.37 1irrA8 ARG 18 HG3 0.01 0.13 -0.23 -0.04 1.67 1.53 1irrA8 ARG 18 HD2 0.01 0.02 -0.02 -0.04 3.22 3.20 1irrA8 ARG 18 HD3 -0.00 0.02 -0.08 -0.04 3.22 3.12 1irrA8 CYS 19 H 0.00 0.18 0.10 -0.55 8.50 8.24 1irrA8 CYS 19 HA 0.01 0.14 0.56 -0.75 4.58 4.54 1irrA8 CYS 19 HB2 0.06 0.07 0.06 -0.04 2.97 3.11 1irrA8 CYS 19 HB3 0.13 -0.04 -0.12 -0.04 2.97 2.89 1irrA8 LYS 20 H -0.03 0.52 0.35 -0.55 8.42 8.72 1irrA8 LYS 20 HA 0.02 0.23 0.83 -0.75 4.32 4.64 1irrA8 LYS 20 HB2 -0.09 -0.03 -0.07 -0.04 1.87 1.65 1irrA8 LYS 20 HB3 -0.12 0.06 -0.14 -0.04 1.79 1.55 1irrA8 LYS 20 HG2 -0.01 0.05 0.06 -0.04 1.46 1.51 1irrA8 LYS 20 HG3 -0.02 -0.05 -0.21 -0.04 1.46 1.14 1irrA8 LYS 20 HD2 -0.04 -0.02 -0.06 -0.04 1.69 1.52 1irrA8 LYS 20 HD3 -0.06 0.05 -0.04 -0.04 1.68 1.59 1irrA8 LYS 20 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1irrA8 LYS 20 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 1irrA8 PRO 21 HA -0.97 0.05 0.32 -0.51 4.44 3.33 1irrA8 PRO 21 HB2 -0.27 0.06 0.17 -0.04 2.28 2.20 1irrA8 PRO 21 HB3 -0.44 0.04 0.06 -0.04 2.02 1.65 1irrA8 PRO 21 HG2 -0.27 0.06 0.07 -0.04 2.03 1.85 1irrA8 PRO 21 HG3 -1.01 0.02 0.05 -0.04 2.03 1.05 1irrA8 PRO 21 HD2 -0.25 0.12 0.14 -0.04 3.68 3.65 1irrA8 PRO 21 HD3 -0.45 0.15 0.17 -0.04 3.65 3.48 1irrA8 THR 22 H -0.14 0.12 0.61 -0.55 8.28 8.31 1irrA8 THR 22 HA 0.04 -0.04 0.41 -0.75 4.39 4.04 1irrA8 THR 22 HB 0.01 0.01 0.26 -0.04 4.32 4.56 1irrA8 THR 22 HG23 0.02 0.01 0.04 -0.04 1.22 1.24 1irrA8 PHE 23 H 0.06 0.09 -0.01 -0.55 8.34 7.92 1irrA8 PHE 23 HA -0.02 0.00 0.05 -0.75 4.62 3.90 1irrA8 PHE 23 HB2 -0.02 -0.03 -0.44 -0.04 3.15 2.61 1irrA8 PHE 23 HB3 -0.03 0.09 0.09 -0.04 3.06 3.16 1irrA8 PHE 23 HD2 -0.01 0.02 -0.06 -0.04 7.28 7.18 1irrA8 PHE 23 HE2 -0.00 0.05 0.02 -0.04 7.38 7.40 1irrA8 PHE 23 HZ -0.00 -0.02 0.05 -0.04 7.32 7.31