============================================================================= 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 3.624 4.051 17.685 -99.200 -91.000 PHE 11 1.000 -3.941 -4.794 4.560 -99.200 -91.000 PHE 23 1.000 -8.192 -1.002 -6.801 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1irrA2 GLU 1 HA 0.02 -0.01 0.10 -0.75 4.29 3.65 1irrA2 GLU 1 HB2 0.02 -0.01 0.01 -0.04 2.09 2.07 1irrA2 GLU 1 HB3 0.02 0.01 0.13 -0.04 1.99 2.11 1irrA2 GLU 1 HG2 0.01 -0.00 0.03 -0.04 2.34 2.34 1irrA2 GLU 1 HG3 0.01 -0.01 0.02 -0.04 2.34 2.33 1irrA2 ASN 2 H 0.07 0.09 0.09 -0.55 8.53 8.23 1irrA2 ASN 2 HA 0.06 0.22 0.93 -0.75 4.76 5.21 1irrA2 ASN 2 HB2 0.12 -0.04 0.06 -0.04 2.88 2.98 1irrA2 ASN 2 HB3 0.12 -0.00 0.04 -0.04 2.79 2.91 1irrA2 ASN 2 HD21 0.04 0.01 0.02 -0.04 7.03 7.07 1irrA2 ASN 2 HD22 0.03 -0.02 -0.09 -0.04 7.74 7.61 1irrA2 PHE 3 H 0.18 0.06 0.09 -0.55 8.34 8.11 1irrA2 PHE 3 HA -0.01 0.25 0.89 -0.75 4.62 5.01 1irrA2 PHE 3 HB2 -0.01 -0.04 0.09 -0.04 3.15 3.16 1irrA2 PHE 3 HB3 -0.01 0.01 0.26 -0.04 3.06 3.28 1irrA2 PHE 3 HD2 -0.01 -0.01 -0.10 -0.04 7.28 7.12 1irrA2 PHE 3 HE2 -0.01 -0.01 -0.01 -0.04 7.38 7.31 1irrA2 PHE 3 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.25 1irrA2 VAL 4 H -0.01 0.25 -0.30 -0.55 8.24 7.64 1irrA2 VAL 4 HA 0.02 0.19 0.96 -0.75 4.13 4.55 1irrA2 VAL 4 HB 0.01 0.03 -0.01 -0.04 2.12 2.11 1irrA2 VAL 4 HG13 0.04 0.02 -0.12 -0.04 0.97 0.87 1irrA2 VAL 4 HG23 0.00 0.00 -0.08 -0.04 0.95 0.83 1irrA2 GLY 5 H -0.01 0.27 0.18 -0.55 8.43 8.32 1irrA2 GLY 5 HA2 -0.04 0.11 0.51 -0.51 4.01 4.08 1irrA2 GLY 5 HA3 -0.07 0.05 0.25 -0.51 4.01 3.74 1irrA2 GLY 6 H -0.04 0.15 0.01 -0.55 8.43 8.00 1irrA2 GLY 6 HA2 -0.01 0.17 0.71 -0.51 4.01 4.38 1irrA2 GLY 6 HA3 -0.00 -0.01 0.36 -0.51 4.01 3.84 1irrA2 CYS 7 H 0.02 0.13 0.12 -0.55 8.50 8.22 1irrA2 CYS 7 HA 0.01 0.12 0.72 -0.75 4.58 4.67 1irrA2 CYS 7 HB2 0.10 0.34 -0.11 -0.04 2.97 3.26 1irrA2 CYS 7 HB3 0.21 -0.11 -0.25 -0.04 2.97 2.78 1irrA2 ALA 8 H -0.01 0.05 0.11 -0.55 8.40 8.01 1irrA2 ALA 8 HA -0.01 0.19 0.60 -0.75 4.34 4.37 1irrA2 ALA 8 HB3 -0.07 -0.01 0.10 -0.04 1.41 1.39 1irrA2 THR 9 H 0.03 0.14 0.15 -0.55 8.28 8.06 1irrA2 THR 9 HA 0.05 0.13 0.39 -0.75 4.39 4.20 1irrA2 THR 9 HB 0.05 -0.04 0.09 -0.04 4.32 4.37 1irrA2 THR 9 HG23 0.03 0.02 -0.00 -0.04 1.22 1.22 1irrA2 GLY 10 H 0.13 0.04 -0.12 -0.55 8.43 7.94 1irrA2 GLY 10 HA2 0.06 0.16 0.50 -0.51 4.01 4.23 1irrA2 GLY 10 HA3 0.13 0.01 0.27 -0.51 4.01 3.90 1irrA2 PHE 11 H 0.28 0.24 -0.85 -0.55 8.34 7.44 1irrA2 PHE 11 HA 0.01 0.04 0.82 -0.75 4.62 4.74 1irrA2 PHE 11 HB2 0.00 -0.31 0.10 -0.04 3.15 2.89 1irrA2 PHE 11 HB3 0.00 0.02 -0.19 -0.04 3.06 2.86 1irrA2 PHE 11 HD2 -0.00 -0.02 -0.45 -0.04 7.28 6.76 1irrA2 PHE 11 HE2 -0.01 0.05 -0.03 -0.04 7.38 7.35 1irrA2 PHE 11 HZ -0.01 0.02 -0.02 -0.04 7.32 7.28 1irrA2 LYS 12 H -0.00 0.47 0.36 -0.55 8.42 8.70 1irrA2 LYS 12 HA 0.07 0.25 0.94 -0.75 4.32 4.83 1irrA2 LYS 12 HB2 0.05 0.05 0.02 -0.04 1.87 1.94 1irrA2 LYS 12 HB3 0.08 -0.27 0.07 -0.04 1.79 1.63 1irrA2 LYS 12 HG2 0.07 0.02 -0.04 -0.04 1.46 1.47 1irrA2 LYS 12 HG3 0.06 -0.09 0.14 -0.04 1.46 1.52 1irrA2 LYS 12 HD2 0.04 0.05 0.02 -0.04 1.69 1.75 1irrA2 LYS 12 HD3 0.04 -0.00 -0.03 -0.04 1.68 1.65 1irrA2 LYS 12 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 1irrA2 LYS 12 HE3 0.01 0.01 -0.01 -0.04 2.99 2.97 1irrA2 ARG 13 H 0.06 0.17 0.14 -0.55 8.46 8.28 1irrA2 ARG 13 HA 0.06 0.12 0.50 -0.75 4.34 4.26 1irrA2 ARG 13 HB2 0.05 -0.02 0.05 -0.04 1.90 1.93 1irrA2 ARG 13 HB3 0.05 0.00 0.09 -0.04 1.80 1.90 1irrA2 ARG 13 HG2 0.04 0.02 -0.15 -0.04 1.67 1.54 1irrA2 ARG 13 HG3 0.03 -0.01 -0.07 -0.04 1.67 1.58 1irrA2 ARG 13 HD2 0.04 -0.06 -0.24 -0.04 3.22 2.92 1irrA2 ARG 13 HD3 0.04 0.15 -0.51 -0.04 3.22 2.86 1irrA2 THR 14 H 0.04 0.53 0.23 -0.55 8.28 8.53 1irrA2 THR 14 HA 0.15 0.12 0.69 -0.75 4.39 4.59 1irrA2 THR 14 HB -0.01 -0.18 0.05 -0.04 4.32 4.14 1irrA2 THR 14 HG23 -0.18 0.06 0.01 -0.04 1.22 1.07 1irrA2 ALA 15 H 0.12 0.21 0.16 -0.55 8.40 8.34 1irrA2 ALA 15 HA 0.04 0.14 0.36 -0.75 4.34 4.13 1irrA2 ALA 15 HB3 0.05 0.02 0.12 -0.04 1.41 1.56 1irrA2 ASP 16 H 0.04 -0.25 -1.02 -0.55 8.40 6.62 1irrA2 ASP 16 HA 0.02 0.22 0.77 -0.75 4.63 4.89 1irrA2 ASP 16 HB2 0.06 -0.08 -0.18 -0.04 2.71 2.46 1irrA2 ASP 16 HB3 0.00 0.00 -0.09 -0.04 2.70 2.58 1irrA2 GLY 17 H 0.00 -0.10 -0.15 -0.55 8.43 7.64 1irrA2 GLY 17 HA2 -0.01 0.24 0.87 -0.51 4.01 4.60 1irrA2 GLY 17 HA3 -0.04 -0.06 0.37 -0.51 4.01 3.77 1irrA2 ARG 18 H -0.02 0.15 0.14 -0.55 8.46 8.18 1irrA2 ARG 18 HA 0.02 0.21 0.66 -0.75 4.34 4.49 1irrA2 ARG 18 HB2 0.02 0.02 -0.05 -0.04 1.90 1.84 1irrA2 ARG 18 HB3 0.03 -0.24 0.19 -0.04 1.80 1.75 1irrA2 ARG 18 HG2 0.02 0.05 0.10 -0.04 1.67 1.79 1irrA2 ARG 18 HG3 0.01 0.06 -0.38 -0.04 1.67 1.32 1irrA2 ARG 18 HD2 0.01 0.01 -0.05 -0.04 3.22 3.15 1irrA2 ARG 18 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 1irrA2 CYS 19 H 0.06 0.18 0.08 -0.55 8.50 8.27 1irrA2 CYS 19 HA 0.11 0.18 0.49 -0.75 4.58 4.61 1irrA2 CYS 19 HB2 0.11 0.04 0.11 -0.04 2.97 3.18 1irrA2 CYS 19 HB3 0.22 -0.05 -0.07 -0.04 2.97 3.03 1irrA2 LYS 20 H 0.03 0.56 0.38 -0.55 8.42 8.83 1irrA2 LYS 20 HA -0.07 0.20 0.90 -0.75 4.32 4.59 1irrA2 LYS 20 HB2 -0.16 0.27 -0.12 -0.04 1.87 1.83 1irrA2 LYS 20 HB3 -0.14 0.00 0.02 -0.04 1.79 1.63 1irrA2 LYS 20 HG2 -0.01 -0.20 -0.68 -0.04 1.46 0.53 1irrA2 LYS 20 HG3 -0.10 0.03 -0.02 -0.04 1.46 1.32 1irrA2 LYS 20 HD2 -0.07 0.05 -0.06 -0.04 1.69 1.57 1irrA2 LYS 20 HD3 -0.03 -0.06 -0.13 -0.04 1.68 1.42 1irrA2 LYS 20 HE2 -0.08 -0.01 -0.03 -0.04 2.99 2.82 1irrA2 LYS 20 HE3 -0.13 -0.10 -0.01 -0.04 2.99 2.71 1irrA2 PRO 21 HA -0.94 0.11 0.42 -0.51 4.44 3.52 1irrA2 PRO 21 HB2 -0.26 0.04 0.21 -0.04 2.28 2.23 1irrA2 PRO 21 HB3 -0.37 0.02 0.10 -0.04 2.02 1.74 1irrA2 PRO 21 HG2 -0.23 0.04 0.09 -0.04 2.03 1.88 1irrA2 PRO 21 HG3 -0.76 0.01 0.07 -0.04 2.03 1.31 1irrA2 PRO 21 HD2 -0.27 0.12 0.14 -0.04 3.68 3.64 1irrA2 PRO 21 HD3 -0.46 0.14 0.20 -0.04 3.65 3.49 1irrA2 THR 22 H -0.18 0.10 0.55 -0.55 8.28 8.20 1irrA2 THR 22 HA 0.01 -0.07 0.38 -0.75 4.39 3.95 1irrA2 THR 22 HB 0.01 0.02 0.26 -0.04 4.32 4.57 1irrA2 THR 22 HG23 0.01 -0.01 0.01 -0.04 1.22 1.19 1irrA2 PHE 23 H 0.07 0.07 -0.03 -0.55 8.34 7.90 1irrA2 PHE 23 HA -0.03 -0.01 0.07 -0.75 4.62 3.89 1irrA2 PHE 23 HB2 -0.02 -0.05 -0.15 -0.04 3.15 2.90 1irrA2 PHE 23 HB3 -0.03 0.27 -0.10 -0.04 3.06 3.16 1irrA2 PHE 23 HD2 -0.02 0.02 0.02 -0.04 7.28 7.26 1irrA2 PHE 23 HE2 -0.01 -0.03 0.00 -0.04 7.38 7.30 1irrA2 PHE 23 HZ -0.01 0.00 -0.01 -0.04 7.32 7.26