============================================================================= 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 9.440 9.750 6.511 -99.200 -91.000 PHE 11 1.000 -3.723 -5.065 4.666 -99.200 -91.000 PHE 23 1.000 -5.461 0.369 -6.438 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1irrA4 GLU 1 HA 0.00 -0.02 0.20 -0.75 4.29 3.72 1irrA4 GLU 1 HB2 -0.03 -0.04 0.08 -0.04 2.09 2.06 1irrA4 GLU 1 HB3 -0.01 0.00 -0.07 -0.04 1.99 1.86 1irrA4 GLU 1 HG2 -0.01 0.00 -0.00 -0.04 2.34 2.29 1irrA4 GLU 1 HG3 -0.00 0.00 0.03 -0.04 2.34 2.33 1irrA4 ASN 2 H -0.04 0.27 0.08 -0.55 8.53 8.30 1irrA4 ASN 2 HA 0.04 0.10 0.66 -0.75 4.76 4.81 1irrA4 ASN 2 HB2 -0.02 -0.00 -0.11 -0.04 2.88 2.71 1irrA4 ASN 2 HB3 -0.00 -0.17 -0.06 -0.04 2.79 2.53 1irrA4 ASN 2 HD21 0.03 -0.14 -0.00 -0.04 7.03 6.87 1irrA4 ASN 2 HD22 0.02 0.04 0.01 -0.04 7.74 7.76 1irrA4 PHE 3 H 0.15 0.21 0.08 -0.55 8.34 8.23 1irrA4 PHE 3 HA -0.01 0.25 0.89 -0.75 4.62 5.00 1irrA4 PHE 3 HB2 -0.00 -0.00 0.05 -0.04 3.15 3.15 1irrA4 PHE 3 HB3 -0.01 0.02 0.15 -0.04 3.06 3.18 1irrA4 PHE 3 HD2 -0.01 0.00 0.06 -0.04 7.28 7.29 1irrA4 PHE 3 HE2 -0.00 -0.01 0.01 -0.04 7.38 7.34 1irrA4 PHE 3 HZ -0.00 -0.01 0.01 -0.04 7.32 7.28 1irrA4 VAL 4 H 0.06 0.07 -0.31 -0.55 8.24 7.50 1irrA4 VAL 4 HA 0.08 0.21 0.71 -0.75 4.13 4.38 1irrA4 VAL 4 HB 0.03 0.01 0.18 -0.04 2.12 2.30 1irrA4 VAL 4 HG13 0.05 0.05 0.04 -0.04 0.97 1.07 1irrA4 VAL 4 HG23 0.05 -0.02 -0.07 -0.04 0.95 0.87 1irrA4 GLY 5 H -0.00 0.23 -0.04 -0.55 8.43 8.07 1irrA4 GLY 5 HA2 -0.01 0.17 0.74 -0.51 4.01 4.40 1irrA4 GLY 5 HA3 -0.02 0.01 0.23 -0.51 4.01 3.72 1irrA4 GLY 6 H -0.03 0.21 0.10 -0.55 8.43 8.16 1irrA4 GLY 6 HA2 -0.04 0.05 0.53 -0.51 4.01 4.04 1irrA4 GLY 6 HA3 -0.04 0.09 0.28 -0.51 4.01 3.83 1irrA4 CYS 7 H -0.03 0.16 0.13 -0.55 8.50 8.21 1irrA4 CYS 7 HA -0.07 0.14 0.82 -0.75 4.58 4.73 1irrA4 CYS 7 HB2 0.07 0.48 -0.06 -0.04 2.97 3.42 1irrA4 CYS 7 HB3 0.13 -0.14 -0.13 -0.04 2.97 2.79 1irrA4 ALA 8 H -0.06 0.03 0.11 -0.55 8.40 7.94 1irrA4 ALA 8 HA -0.03 0.20 0.58 -0.75 4.34 4.34 1irrA4 ALA 8 HB3 -0.07 -0.01 0.10 -0.04 1.41 1.38 1irrA4 THR 9 H 0.05 0.14 0.16 -0.55 8.28 8.08 1irrA4 THR 9 HA 0.04 0.15 0.38 -0.75 4.39 4.21 1irrA4 THR 9 HB 0.05 -0.04 0.08 -0.04 4.32 4.37 1irrA4 THR 9 HG23 0.03 0.02 0.00 -0.04 1.22 1.23 1irrA4 GLY 10 H 0.16 0.02 -0.13 -0.55 8.43 7.94 1irrA4 GLY 10 HA2 0.04 0.19 0.53 -0.51 4.01 4.25 1irrA4 GLY 10 HA3 0.07 0.01 0.25 -0.51 4.01 3.83 1irrA4 PHE 11 H 0.33 0.04 -0.71 -0.55 8.34 7.45 1irrA4 PHE 11 HA -0.01 -0.02 0.63 -0.75 4.62 4.47 1irrA4 PHE 11 HB2 -0.02 -0.28 0.15 -0.04 3.15 2.96 1irrA4 PHE 11 HB3 -0.03 0.04 -0.22 -0.04 3.06 2.81 1irrA4 PHE 11 HD2 -0.01 -0.03 -0.30 -0.04 7.28 6.90 1irrA4 PHE 11 HE2 -0.01 0.05 -0.03 -0.04 7.38 7.35 1irrA4 PHE 11 HZ -0.00 0.04 -0.02 -0.04 7.32 7.30 1irrA4 LYS 12 H -0.02 0.26 0.42 -0.55 8.42 8.53 1irrA4 LYS 12 HA 0.02 0.23 0.90 -0.75 4.32 4.72 1irrA4 LYS 12 HB2 0.05 0.11 0.03 -0.04 1.87 2.03 1irrA4 LYS 12 HB3 0.04 -0.41 0.21 -0.04 1.79 1.58 1irrA4 LYS 12 HG2 0.16 0.02 -0.11 -0.04 1.46 1.48 1irrA4 LYS 12 HG3 0.00 -0.04 0.08 -0.04 1.46 1.46 1irrA4 LYS 12 HD2 0.09 0.01 -0.01 -0.04 1.69 1.75 1irrA4 LYS 12 HD3 0.20 0.01 -0.02 -0.04 1.68 1.84 1irrA4 LYS 12 HE2 0.04 -0.04 0.06 -0.04 2.99 3.01 1irrA4 LYS 12 HE3 0.05 0.02 0.01 -0.04 2.99 3.04 1irrA4 ARG 13 H -0.05 0.18 0.14 -0.55 8.46 8.18 1irrA4 ARG 13 HA -0.12 0.04 0.41 -0.75 4.34 3.92 1irrA4 ARG 13 HB2 -0.06 -0.01 0.01 -0.04 1.90 1.80 1irrA4 ARG 13 HB3 -0.07 0.02 0.09 -0.04 1.80 1.80 1irrA4 ARG 13 HG2 -0.06 0.02 -0.17 -0.04 1.67 1.42 1irrA4 ARG 13 HG3 -0.14 0.05 -0.54 -0.04 1.67 1.00 1irrA4 ARG 13 HD2 -0.07 -0.05 -0.17 -0.04 3.22 2.89 1irrA4 ARG 13 HD3 -0.05 -0.05 -0.12 -0.04 3.22 2.96 1irrA4 THR 14 H -0.24 0.43 0.20 -0.55 8.28 8.12 1irrA4 THR 14 HA -1.37 0.18 0.85 -0.75 4.39 3.31 1irrA4 THR 14 HB -0.33 0.04 0.06 -0.04 4.32 4.06 1irrA4 THR 14 HG23 -0.31 0.02 0.03 -0.04 1.22 0.92 1irrA4 ALA 15 H -0.13 0.24 0.11 -0.55 8.40 8.07 1irrA4 ALA 15 HA -0.02 0.15 0.41 -0.75 4.34 4.12 1irrA4 ALA 15 HB3 0.10 0.02 0.12 -0.04 1.41 1.61 1irrA4 ASP 16 H -0.05 -0.14 -1.01 -0.55 8.40 6.66 1irrA4 ASP 16 HA 0.02 0.22 0.68 -0.75 4.63 4.79 1irrA4 ASP 16 HB2 0.09 -0.06 -0.24 -0.04 2.71 2.46 1irrA4 ASP 16 HB3 0.06 -0.01 -0.06 -0.04 2.70 2.65 1irrA4 GLY 17 H -0.05 0.17 -0.16 -0.55 8.43 7.84 1irrA4 GLY 17 HA2 -0.01 0.18 0.62 -0.51 4.01 4.29 1irrA4 GLY 17 HA3 -0.02 -0.05 0.34 -0.51 4.01 3.77 1irrA4 ARG 18 H -0.06 0.15 0.14 -0.55 8.46 8.14 1irrA4 ARG 18 HA -0.04 0.18 0.54 -0.75 4.34 4.26 1irrA4 ARG 18 HB2 -0.01 -0.18 0.19 -0.04 1.90 1.87 1irrA4 ARG 18 HB3 -0.01 0.20 -0.09 -0.04 1.80 1.85 1irrA4 ARG 18 HG2 -0.00 -0.06 -0.20 -0.04 1.67 1.36 1irrA4 ARG 18 HG3 0.01 0.07 -0.26 -0.04 1.67 1.44 1irrA4 ARG 18 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 1irrA4 ARG 18 HD3 0.01 0.01 -0.07 -0.04 3.22 3.13 1irrA4 CYS 19 H -0.00 0.19 0.08 -0.55 8.50 8.22 1irrA4 CYS 19 HA 0.01 0.11 0.46 -0.75 4.58 4.40 1irrA4 CYS 19 HB2 0.02 0.04 0.12 -0.04 2.97 3.11 1irrA4 CYS 19 HB3 0.09 -0.04 -0.08 -0.04 2.97 2.91 1irrA4 LYS 20 H -0.00 0.52 0.28 -0.55 8.42 8.66 1irrA4 LYS 20 HA 0.13 0.23 0.85 -0.75 4.32 4.77 1irrA4 LYS 20 HB2 -0.05 -0.11 -0.11 -0.04 1.87 1.56 1irrA4 LYS 20 HB3 -0.03 0.09 0.00 -0.04 1.79 1.81 1irrA4 LYS 20 HG2 0.00 -0.16 -0.84 -0.04 1.46 0.42 1irrA4 LYS 20 HG3 -0.03 -0.04 -0.13 -0.04 1.46 1.23 1irrA4 LYS 20 HD2 0.02 0.05 -0.06 -0.04 1.69 1.66 1irrA4 LYS 20 HD3 0.05 0.08 -0.19 -0.04 1.68 1.57 1irrA4 LYS 20 HE2 0.02 0.04 -0.07 -0.04 2.99 2.94 1irrA4 LYS 20 HE3 0.00 -0.10 -0.12 -0.04 2.99 2.74 1irrA4 PRO 21 HA -0.85 0.02 0.32 -0.51 4.44 3.42 1irrA4 PRO 21 HB2 -0.24 0.08 0.18 -0.04 2.28 2.25 1irrA4 PRO 21 HB3 -0.45 0.03 0.06 -0.04 2.02 1.62 1irrA4 PRO 21 HG2 -0.23 0.06 0.08 -0.04 2.03 1.89 1irrA4 PRO 21 HG3 -0.91 0.01 0.06 -0.04 2.03 1.14 1irrA4 PRO 21 HD2 -0.16 0.13 0.13 -0.04 3.68 3.75 1irrA4 PRO 21 HD3 -0.20 0.14 0.18 -0.04 3.65 3.72 1irrA4 THR 22 H -0.15 0.06 0.64 -0.55 8.28 8.29 1irrA4 THR 22 HA 0.02 -0.06 0.44 -0.75 4.39 4.04 1irrA4 THR 22 HB -0.00 0.07 0.30 -0.04 4.32 4.65 1irrA4 THR 22 HG23 0.02 -0.01 0.04 -0.04 1.22 1.23 1irrA4 PHE 23 H 0.01 0.09 0.02 -0.55 8.34 7.90 1irrA4 PHE 23 HA -0.01 0.04 0.04 -0.75 4.62 3.93 1irrA4 PHE 23 HB2 -0.02 -0.03 -0.44 -0.04 3.15 2.61 1irrA4 PHE 23 HB3 -0.02 0.07 0.08 -0.04 3.06 3.15 1irrA4 PHE 23 HD2 -0.01 0.01 -0.04 -0.04 7.28 7.20 1irrA4 PHE 23 HE2 -0.00 0.00 0.02 -0.04 7.38 7.36 1irrA4 PHE 23 HZ -0.00 -0.04 0.07 -0.04 7.32 7.31