============================================================================= 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 5.882 12.121 -3.489 -99.200 -91.000 PHE 11 1.000 -3.958 -4.847 4.389 -99.200 -91.000 PHE 23 1.000 -5.202 0.075 -6.704 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1irrA9 GLU 1 HA -0.09 -0.10 0.21 -0.75 4.29 3.56 1irrA9 GLU 1 HB2 -0.08 -0.02 0.05 -0.04 2.09 1.99 1irrA9 GLU 1 HB3 -0.17 -0.00 -0.08 -0.04 1.99 1.69 1irrA9 GLU 1 HG2 -0.08 -0.05 0.06 -0.04 2.34 2.23 1irrA9 GLU 1 HG3 -0.05 -0.01 0.02 -0.04 2.34 2.26 1irrA9 ASN 2 H -0.12 0.07 0.09 -0.55 8.53 8.03 1irrA9 ASN 2 HA -0.29 0.22 0.85 -0.75 4.76 4.77 1irrA9 ASN 2 HB2 -0.05 -0.00 -0.10 -0.04 2.88 2.69 1irrA9 ASN 2 HB3 -0.08 0.04 0.03 -0.04 2.79 2.74 1irrA9 ASN 2 HD21 -0.05 0.03 -0.06 -0.04 7.03 6.91 1irrA9 ASN 2 HD22 -0.04 0.01 -0.02 -0.04 7.74 7.64 1irrA9 PHE 3 H -0.06 0.15 0.09 -0.55 8.34 7.97 1irrA9 PHE 3 HA -0.00 0.18 0.82 -0.75 4.62 4.87 1irrA9 PHE 3 HB2 0.00 -0.02 0.22 -0.04 3.15 3.30 1irrA9 PHE 3 HB3 0.00 0.01 0.07 -0.04 3.06 3.10 1irrA9 PHE 3 HD2 0.00 0.01 0.00 -0.04 7.28 7.25 1irrA9 PHE 3 HE2 0.00 -0.00 -0.03 -0.04 7.38 7.31 1irrA9 PHE 3 HZ 0.00 -0.00 -0.03 -0.04 7.32 7.25 1irrA9 VAL 4 H 0.09 0.35 0.11 -0.55 8.24 8.24 1irrA9 VAL 4 HA 0.06 0.16 0.75 -0.75 4.13 4.35 1irrA9 VAL 4 HB 0.02 0.02 0.11 -0.04 2.12 2.23 1irrA9 VAL 4 HG13 0.03 0.00 -0.24 -0.04 0.97 0.72 1irrA9 VAL 4 HG23 0.01 0.01 -0.15 -0.04 0.95 0.78 1irrA9 GLY 5 H 0.03 0.21 0.19 -0.55 8.43 8.31 1irrA9 GLY 5 HA2 0.02 0.17 0.86 -0.51 4.01 4.56 1irrA9 GLY 5 HA3 0.02 0.04 0.31 -0.51 4.01 3.87 1irrA9 GLY 6 H 0.01 -0.15 0.24 -0.55 8.43 7.99 1irrA9 GLY 6 HA2 -0.01 0.09 0.36 -0.51 4.01 3.94 1irrA9 GLY 6 HA3 -0.01 0.08 0.39 -0.51 4.01 3.97 1irrA9 CYS 7 H 0.02 -0.25 0.22 -0.55 8.50 7.93 1irrA9 CYS 7 HA 0.02 0.11 0.59 -0.75 4.58 4.54 1irrA9 CYS 7 HB2 0.07 0.22 0.02 -0.04 2.97 3.24 1irrA9 CYS 7 HB3 0.15 -0.05 -0.12 -0.04 2.97 2.91 1irrA9 ALA 8 H -0.03 0.05 0.12 -0.55 8.40 7.99 1irrA9 ALA 8 HA -0.05 0.19 0.57 -0.75 4.34 4.30 1irrA9 ALA 8 HB3 -0.25 -0.01 0.10 -0.04 1.41 1.21 1irrA9 THR 9 H 0.01 0.14 0.15 -0.55 8.28 8.04 1irrA9 THR 9 HA 0.05 0.14 0.39 -0.75 4.39 4.22 1irrA9 THR 9 HB 0.05 -0.08 0.14 -0.04 4.32 4.39 1irrA9 THR 9 HG23 0.03 0.02 -0.06 -0.04 1.22 1.17 1irrA9 GLY 10 H 0.14 0.06 -0.09 -0.55 8.43 8.00 1irrA9 GLY 10 HA2 0.09 0.19 0.54 -0.51 4.01 4.32 1irrA9 GLY 10 HA3 0.14 0.02 0.28 -0.51 4.01 3.94 1irrA9 PHE 11 H 0.29 0.23 -0.97 -0.55 8.34 7.33 1irrA9 PHE 11 HA 0.00 -0.04 0.85 -0.75 4.62 4.68 1irrA9 PHE 11 HB2 -0.00 -0.21 0.10 -0.04 3.15 2.99 1irrA9 PHE 11 HB3 -0.01 0.03 -0.21 -0.04 3.06 2.82 1irrA9 PHE 11 HD2 -0.01 0.01 -0.42 -0.04 7.28 6.83 1irrA9 PHE 11 HE2 -0.00 0.05 -0.02 -0.04 7.38 7.36 1irrA9 PHE 11 HZ 0.00 0.03 -0.01 -0.04 7.32 7.30 1irrA9 LYS 12 H -0.04 0.30 0.41 -0.55 8.42 8.54 1irrA9 LYS 12 HA 0.04 0.23 0.91 -0.75 4.32 4.74 1irrA9 LYS 12 HB2 0.07 0.06 0.04 -0.04 1.87 2.00 1irrA9 LYS 12 HB3 0.03 -0.32 0.10 -0.04 1.79 1.56 1irrA9 LYS 12 HG2 0.21 0.04 -0.07 -0.04 1.46 1.61 1irrA9 LYS 12 HG3 0.04 -0.08 0.13 -0.04 1.46 1.51 1irrA9 LYS 12 HD2 0.12 0.02 0.01 -0.04 1.69 1.80 1irrA9 LYS 12 HD3 0.09 0.04 -0.02 -0.04 1.68 1.75 1irrA9 LYS 12 HE2 0.14 -0.00 -0.06 -0.04 2.99 3.02 1irrA9 LYS 12 HE3 0.36 -0.01 -0.07 -0.04 2.99 3.23 1irrA9 ARG 13 H -0.03 0.17 0.16 -0.55 8.46 8.20 1irrA9 ARG 13 HA -0.10 0.08 0.47 -0.75 4.34 4.05 1irrA9 ARG 13 HB2 -0.02 -0.03 0.12 -0.04 1.90 1.94 1irrA9 ARG 13 HB3 -0.05 0.02 0.04 -0.04 1.80 1.77 1irrA9 ARG 13 HG2 -0.04 -0.07 -0.13 -0.04 1.67 1.39 1irrA9 ARG 13 HG3 -0.00 0.02 -0.02 -0.04 1.67 1.63 1irrA9 ARG 13 HD2 -0.07 -0.05 -0.48 -0.04 3.22 2.58 1irrA9 ARG 13 HD3 -0.04 0.08 -0.17 -0.04 3.22 3.05 1irrA9 THR 14 H -0.22 0.56 0.27 -0.55 8.28 8.34 1irrA9 THR 14 HA -1.06 0.13 0.74 -0.75 4.39 3.44 1irrA9 THR 14 HB -0.21 -0.12 0.06 -0.04 4.32 4.01 1irrA9 THR 14 HG23 -0.47 0.06 0.03 -0.04 1.22 0.80 1irrA9 ALA 15 H -0.16 0.22 0.15 -0.55 8.40 8.05 1irrA9 ALA 15 HA -0.02 0.16 0.38 -0.75 4.34 4.11 1irrA9 ALA 15 HB3 0.08 0.02 0.12 -0.04 1.41 1.59 1irrA9 ASP 16 H -0.06 -0.22 -1.01 -0.55 8.40 6.57 1irrA9 ASP 16 HA 0.01 0.24 0.81 -0.75 4.63 4.93 1irrA9 ASP 16 HB2 0.05 -0.10 -0.09 -0.04 2.71 2.53 1irrA9 ASP 16 HB3 0.02 0.02 -0.02 -0.04 2.70 2.68 1irrA9 GLY 17 H -0.06 -0.02 -0.16 -0.55 8.43 7.64 1irrA9 GLY 17 HA2 -0.02 0.23 0.82 -0.51 4.01 4.52 1irrA9 GLY 17 HA3 -0.03 -0.07 0.36 -0.51 4.01 3.76 1irrA9 ARG 18 H -0.05 0.14 0.13 -0.55 8.46 8.13 1irrA9 ARG 18 HA -0.03 0.22 0.62 -0.75 4.34 4.39 1irrA9 ARG 18 HB2 -0.00 -0.00 -0.13 -0.04 1.90 1.73 1irrA9 ARG 18 HB3 0.01 -0.24 0.17 -0.04 1.80 1.70 1irrA9 ARG 18 HG2 -0.01 0.00 0.12 -0.04 1.67 1.74 1irrA9 ARG 18 HG3 -0.01 0.16 -0.13 -0.04 1.67 1.65 1irrA9 ARG 18 HD2 0.00 0.00 -0.05 -0.04 3.22 3.14 1irrA9 ARG 18 HD3 0.01 -0.04 0.00 -0.04 3.22 3.15 1irrA9 CYS 19 H 0.02 0.18 0.07 -0.55 8.50 8.23 1irrA9 CYS 19 HA 0.03 0.14 0.47 -0.75 4.58 4.46 1irrA9 CYS 19 HB2 0.10 0.05 0.13 -0.04 2.97 3.21 1irrA9 CYS 19 HB3 0.18 -0.06 -0.01 -0.04 2.97 3.03 1irrA9 LYS 20 H -0.06 0.52 0.35 -0.55 8.42 8.68 1irrA9 LYS 20 HA -0.12 0.19 0.87 -0.75 4.32 4.51 1irrA9 LYS 20 HB2 -0.12 0.13 0.00 -0.04 1.87 1.84 1irrA9 LYS 20 HB3 -0.14 0.08 -0.01 -0.04 1.79 1.68 1irrA9 LYS 20 HG2 -0.01 0.03 -0.25 -0.04 1.46 1.18 1irrA9 LYS 20 HG3 -0.06 -0.13 -0.18 -0.04 1.46 1.06 1irrA9 LYS 20 HD2 -0.04 0.06 -0.03 -0.04 1.69 1.63 1irrA9 LYS 20 HD3 -0.02 -0.04 -0.06 -0.04 1.68 1.52 1irrA9 LYS 20 HE2 -0.06 0.12 -0.03 -0.04 2.99 2.99 1irrA9 LYS 20 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.92 1irrA9 PRO 21 HA -1.03 0.03 0.37 -0.51 4.44 3.30 1irrA9 PRO 21 HB2 -0.26 0.05 0.20 -0.04 2.28 2.23 1irrA9 PRO 21 HB3 -0.36 0.02 0.09 -0.04 2.02 1.72 1irrA9 PRO 21 HG2 -0.24 0.04 0.09 -0.04 2.03 1.88 1irrA9 PRO 21 HG3 -0.78 0.00 0.07 -0.04 2.03 1.29 1irrA9 PRO 21 HD2 -0.27 0.14 0.14 -0.04 3.68 3.65 1irrA9 PRO 21 HD3 -0.51 0.13 0.20 -0.04 3.65 3.43 1irrA9 THR 22 H -0.17 0.02 0.67 -0.55 8.28 8.26 1irrA9 THR 22 HA 0.03 -0.08 0.39 -0.75 4.39 3.97 1irrA9 THR 22 HB 0.01 0.02 0.28 -0.04 4.32 4.58 1irrA9 THR 22 HG23 0.04 -0.02 0.02 -0.04 1.22 1.21 1irrA9 PHE 23 H -0.01 0.07 -0.02 -0.55 8.34 7.83 1irrA9 PHE 23 HA -0.03 0.01 0.04 -0.75 4.62 3.89 1irrA9 PHE 23 HB2 -0.02 -0.03 -0.44 -0.04 3.15 2.62 1irrA9 PHE 23 HB3 -0.03 0.08 0.07 -0.04 3.06 3.14 1irrA9 PHE 23 HD2 -0.01 0.00 -0.04 -0.04 7.28 7.19 1irrA9 PHE 23 HE2 0.00 0.00 0.02 -0.04 7.38 7.36 1irrA9 PHE 23 HZ 0.00 -0.02 0.06 -0.04 7.32 7.33