============================================================================= 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 3.023 11.519 7.831 -99.200 -91.000 PHE 11 1.000 -3.723 -4.906 4.730 -99.200 -91.000 PHE 23 1.000 -7.516 -0.671 -7.058 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1irrA11 GLU 1 HA 0.01 -0.00 0.18 -0.75 4.29 3.72 1irrA11 GLU 1 HB2 0.03 -0.05 0.03 -0.04 2.09 2.06 1irrA11 GLU 1 HB3 0.02 0.01 -0.04 -0.04 1.99 1.94 1irrA11 GLU 1 HG2 0.01 0.01 0.02 -0.04 2.34 2.33 1irrA11 GLU 1 HG3 0.01 0.00 0.04 -0.04 2.34 2.35 1irrA11 ASN 2 H 0.05 0.08 0.07 -0.55 8.53 8.18 1irrA11 ASN 2 HA 0.05 0.09 0.50 -0.75 4.76 4.65 1irrA11 ASN 2 HB2 0.07 -0.03 0.02 -0.04 2.88 2.90 1irrA11 ASN 2 HB3 0.04 0.14 -0.00 -0.04 2.79 2.93 1irrA11 ASN 2 HD21 0.07 -0.01 -0.10 -0.04 7.03 6.95 1irrA11 ASN 2 HD22 0.06 -0.01 -0.04 -0.04 7.74 7.71 1irrA11 PHE 3 H 0.13 0.11 0.15 -0.55 8.34 8.18 1irrA11 PHE 3 HA -0.00 0.14 0.73 -0.75 4.62 4.73 1irrA11 PHE 3 HB2 0.00 0.07 -0.20 -0.04 3.15 2.98 1irrA11 PHE 3 HB3 0.00 -0.03 0.06 -0.04 3.06 3.05 1irrA11 PHE 3 HD2 0.00 0.02 -0.08 -0.04 7.28 7.19 1irrA11 PHE 3 HE2 0.00 -0.02 -0.05 -0.04 7.38 7.28 1irrA11 PHE 3 HZ 0.00 -0.01 -0.04 -0.04 7.32 7.23 1irrA11 VAL 4 H -0.52 0.29 0.16 -0.55 8.24 7.62 1irrA11 VAL 4 HA -0.10 0.07 0.64 -0.75 4.13 3.99 1irrA11 VAL 4 HB -0.05 0.07 -0.17 -0.04 2.12 1.94 1irrA11 VAL 4 HG13 -0.10 0.01 -0.08 -0.04 0.97 0.75 1irrA11 VAL 4 HG23 -0.05 0.03 0.00 -0.04 0.95 0.90 1irrA11 GLY 5 H -0.09 0.10 0.04 -0.55 8.43 7.94 1irrA11 GLY 5 HA2 -0.15 0.24 0.88 -0.51 4.01 4.47 1irrA11 GLY 5 HA3 -0.10 -0.08 0.39 -0.51 4.01 3.71 1irrA11 GLY 6 H -0.02 0.05 0.12 -0.55 8.43 8.04 1irrA11 GLY 6 HA2 0.01 -0.02 0.36 -0.51 4.01 3.85 1irrA11 GLY 6 HA3 -0.01 0.22 0.69 -0.51 4.01 4.39 1irrA11 CYS 7 H 0.02 0.19 0.17 -0.55 8.50 8.34 1irrA11 CYS 7 HA -0.00 0.17 0.84 -0.75 4.58 4.83 1irrA11 CYS 7 HB2 0.13 0.57 -0.31 -0.04 2.97 3.33 1irrA11 CYS 7 HB3 0.20 -0.09 -0.23 -0.04 2.97 2.81 1irrA11 ALA 8 H -0.07 0.06 0.07 -0.55 8.40 7.91 1irrA11 ALA 8 HA -0.03 0.14 0.39 -0.75 4.34 4.09 1irrA11 ALA 8 HB3 -0.11 -0.01 0.10 -0.04 1.41 1.35 1irrA11 THR 9 H 0.05 0.12 0.16 -0.55 8.28 8.06 1irrA11 THR 9 HA 0.05 0.15 0.42 -0.75 4.39 4.26 1irrA11 THR 9 HB 0.06 -0.02 0.08 -0.04 4.32 4.40 1irrA11 THR 9 HG23 0.03 0.02 0.04 -0.04 1.22 1.27 1irrA11 GLY 10 H 0.16 0.05 -0.06 -0.55 8.43 8.03 1irrA11 GLY 10 HA2 0.05 0.18 0.49 -0.51 4.01 4.22 1irrA11 GLY 10 HA3 0.08 0.01 0.27 -0.51 4.01 3.86 1irrA11 PHE 11 H 0.31 0.12 -1.02 -0.55 8.34 7.20 1irrA11 PHE 11 HA 0.02 -0.01 0.69 -0.75 4.62 4.55 1irrA11 PHE 11 HB2 0.00 -0.14 0.02 -0.04 3.15 2.99 1irrA11 PHE 11 HB3 0.01 0.04 -0.23 -0.04 3.06 2.84 1irrA11 PHE 11 HD2 0.00 0.04 -0.24 -0.04 7.28 7.03 1irrA11 PHE 11 HE2 -0.00 0.04 -0.02 -0.04 7.38 7.35 1irrA11 PHE 11 HZ -0.00 0.03 -0.01 -0.04 7.32 7.29 1irrA11 LYS 12 H 0.03 0.54 0.27 -0.55 8.42 8.71 1irrA11 LYS 12 HA 0.09 0.25 0.93 -0.75 4.32 4.83 1irrA11 LYS 12 HB2 0.06 0.08 -0.03 -0.04 1.87 1.94 1irrA11 LYS 12 HB3 0.10 -0.40 0.10 -0.04 1.79 1.54 1irrA11 LYS 12 HG2 0.08 0.03 -0.09 -0.04 1.46 1.43 1irrA11 LYS 12 HG3 0.06 -0.09 0.12 -0.04 1.46 1.50 1irrA11 LYS 12 HD2 0.04 0.01 -0.04 -0.04 1.69 1.66 1irrA11 LYS 12 HD3 0.02 0.01 -0.03 -0.04 1.68 1.64 1irrA11 LYS 12 HE2 0.02 -0.03 0.04 -0.04 2.99 2.99 1irrA11 LYS 12 HE3 0.04 0.08 0.03 -0.04 2.99 3.10 1irrA11 ARG 13 H 0.07 0.19 0.12 -0.55 8.46 8.29 1irrA11 ARG 13 HA 0.08 0.03 0.46 -0.75 4.34 4.16 1irrA11 ARG 13 HB2 0.06 -0.01 0.08 -0.04 1.90 1.99 1irrA11 ARG 13 HB3 0.06 0.03 0.03 -0.04 1.80 1.87 1irrA11 ARG 13 HG2 0.06 -0.04 -0.17 -0.04 1.67 1.48 1irrA11 ARG 13 HG3 0.05 -0.03 -0.07 -0.04 1.67 1.58 1irrA11 ARG 13 HD2 0.06 -0.01 -0.47 -0.04 3.22 2.76 1irrA11 ARG 13 HD3 0.05 0.06 -0.18 -0.04 3.22 3.11 1irrA11 THR 14 H 0.08 0.63 0.25 -0.55 8.28 8.69 1irrA11 THR 14 HA 0.25 0.14 0.74 -0.75 4.39 4.75 1irrA11 THR 14 HB 0.08 0.01 0.09 -0.04 4.32 4.46 1irrA11 THR 14 HG23 -0.00 0.01 0.07 -0.04 1.22 1.26 1irrA11 ALA 15 H 0.15 0.24 0.14 -0.55 8.40 8.39 1irrA11 ALA 15 HA 0.06 0.14 0.37 -0.75 4.34 4.15 1irrA11 ALA 15 HB3 0.05 0.02 0.11 -0.04 1.41 1.55 1irrA11 ASP 16 H 0.09 -0.15 -1.02 -0.55 8.40 6.77 1irrA11 ASP 16 HA 0.04 0.25 0.87 -0.75 4.63 5.04 1irrA11 ASP 16 HB2 0.02 0.03 0.04 -0.04 2.71 2.76 1irrA11 ASP 16 HB3 0.07 0.05 -0.04 -0.04 2.70 2.74 1irrA11 GLY 17 H 0.04 0.16 -0.16 -0.55 8.43 7.93 1irrA11 GLY 17 HA2 0.02 0.18 0.66 -0.51 4.01 4.35 1irrA11 GLY 17 HA3 0.00 -0.06 0.34 -0.51 4.01 3.79 1irrA11 ARG 18 H 0.02 0.12 0.17 -0.55 8.46 8.21 1irrA11 ARG 18 HA 0.04 0.21 0.63 -0.75 4.34 4.47 1irrA11 ARG 18 HB2 0.03 -0.01 -0.15 -0.04 1.90 1.73 1irrA11 ARG 18 HB3 0.04 -0.11 0.14 -0.04 1.80 1.83 1irrA11 ARG 18 HG2 0.03 -0.05 0.12 -0.04 1.67 1.73 1irrA11 ARG 18 HG3 0.03 0.27 0.07 -0.04 1.67 2.00 1irrA11 ARG 18 HD2 0.02 -0.01 0.00 -0.04 3.22 3.19 1irrA11 ARG 18 HD3 0.03 0.02 0.00 -0.04 3.22 3.23 1irrA11 CYS 19 H 0.06 0.21 0.09 -0.55 8.50 8.31 1irrA11 CYS 19 HA 0.10 0.13 0.52 -0.75 4.58 4.59 1irrA11 CYS 19 HB2 0.08 0.04 0.16 -0.04 2.97 3.21 1irrA11 CYS 19 HB3 0.18 -0.05 -0.06 -0.04 2.97 3.01 1irrA11 LYS 20 H 0.06 0.41 0.41 -0.55 8.42 8.75 1irrA11 LYS 20 HA 0.01 0.22 0.86 -0.75 4.32 4.66 1irrA11 LYS 20 HB2 -0.05 -0.06 0.07 -0.04 1.87 1.79 1irrA11 LYS 20 HB3 -0.12 0.11 -0.08 -0.04 1.79 1.66 1irrA11 LYS 20 HG2 -0.06 0.05 -0.02 -0.04 1.46 1.38 1irrA11 LYS 20 HG3 0.01 0.06 -0.12 -0.04 1.46 1.36 1irrA11 LYS 20 HD2 -0.01 0.00 -0.12 -0.04 1.69 1.53 1irrA11 LYS 20 HD3 -0.02 -0.03 -0.06 -0.04 1.68 1.53 1irrA11 LYS 20 HE2 -0.08 -0.07 -0.02 -0.04 2.99 2.78 1irrA11 LYS 20 HE3 -0.12 0.06 -0.03 -0.04 2.99 2.85 1irrA11 PRO 21 HA -0.77 0.06 0.41 -0.51 4.44 3.63 1irrA11 PRO 21 HB2 -0.26 0.06 0.16 -0.04 2.28 2.20 1irrA11 PRO 21 HB3 -0.43 0.04 0.07 -0.04 2.02 1.66 1irrA11 PRO 21 HG2 -0.27 0.05 0.08 -0.04 2.03 1.85 1irrA11 PRO 21 HG3 -0.97 0.01 0.07 -0.04 2.03 1.10 1irrA11 PRO 21 HD2 -0.21 0.11 0.16 -0.04 3.68 3.69 1irrA11 PRO 21 HD3 -0.32 0.16 0.21 -0.04 3.65 3.66 1irrA11 THR 22 H -0.12 0.08 0.47 -0.55 8.28 8.16 1irrA11 THR 22 HA 0.03 -0.07 0.33 -0.75 4.39 3.93 1irrA11 THR 22 HB 0.03 -0.01 0.16 -0.04 4.32 4.45 1irrA11 THR 22 HG23 -0.00 0.01 0.01 -0.04 1.22 1.19 1irrA11 PHE 23 H 0.10 0.08 -0.08 -0.55 8.34 7.89 1irrA11 PHE 23 HA -0.02 -0.02 0.06 -0.75 4.62 3.88 1irrA11 PHE 23 HB2 -0.01 -0.05 -0.16 -0.04 3.15 2.88 1irrA11 PHE 23 HB3 -0.02 0.25 -0.10 -0.04 3.06 3.15 1irrA11 PHE 23 HD2 -0.01 0.01 0.01 -0.04 7.28 7.25 1irrA11 PHE 23 HE2 -0.00 -0.05 0.00 -0.04 7.38 7.29 1irrA11 PHE 23 HZ -0.00 0.00 -0.01 -0.04 7.32 7.27