============================================================================= 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 1.765 -1.241 11.427 -99.200 -91.000 PHE 11 1.000 -3.591 -5.235 4.630 -99.200 -91.000 PHE 23 1.000 -5.637 0.289 -6.616 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1irrA3 GLU 1 HA -0.14 0.01 0.19 -0.75 4.29 3.59 1irrA3 GLU 1 HB2 -0.31 -0.02 0.10 -0.04 2.09 1.83 1irrA3 GLU 1 HB3 -0.27 -0.00 -0.01 -0.04 1.99 1.68 1irrA3 GLU 1 HG2 -0.10 0.02 0.03 -0.04 2.34 2.25 1irrA3 GLU 1 HG3 -0.13 0.01 0.03 -0.04 2.34 2.21 1irrA3 ASN 2 H -0.67 0.13 0.12 -0.55 8.53 7.57 1irrA3 ASN 2 HA -0.19 0.20 0.84 -0.75 4.76 4.86 1irrA3 ASN 2 HB2 -0.93 -0.01 0.06 -0.04 2.88 1.95 1irrA3 ASN 2 HB3 -0.15 -0.01 0.10 -0.04 2.79 2.70 1irrA3 ASN 2 HD21 -0.06 -0.00 0.02 -0.04 7.03 6.94 1irrA3 ASN 2 HD22 -0.08 -0.01 -0.02 -0.04 7.74 7.59 1irrA3 PHE 3 H -0.63 0.21 0.03 -0.55 8.34 7.40 1irrA3 PHE 3 HA -0.03 0.11 0.54 -0.75 4.62 4.48 1irrA3 PHE 3 HB2 -0.03 -0.09 -0.03 -0.04 3.15 2.95 1irrA3 PHE 3 HB3 -0.03 0.14 0.05 -0.04 3.06 3.17 1irrA3 PHE 3 HD2 -0.05 0.07 -0.12 -0.04 7.28 7.14 1irrA3 PHE 3 HE2 -0.07 0.04 -0.04 -0.04 7.38 7.27 1irrA3 PHE 3 HZ -0.07 -0.01 -0.03 -0.04 7.32 7.17 1irrA3 VAL 4 H 0.09 0.17 0.04 -0.55 8.24 7.99 1irrA3 VAL 4 HA 0.03 0.21 0.62 -0.75 4.13 4.24 1irrA3 VAL 4 HB 0.03 -0.02 0.16 -0.04 2.12 2.25 1irrA3 VAL 4 HG13 0.01 0.02 0.10 -0.04 0.97 1.05 1irrA3 VAL 4 HG23 0.01 -0.01 -0.02 -0.04 0.95 0.89 1irrA3 GLY 5 H 0.21 0.14 -0.87 -0.55 8.43 7.37 1irrA3 GLY 5 HA2 0.02 0.16 0.67 -0.51 4.01 4.36 1irrA3 GLY 5 HA3 0.01 -0.09 0.32 -0.51 4.01 3.74 1irrA3 GLY 6 H -0.02 0.04 0.08 -0.55 8.43 7.98 1irrA3 GLY 6 HA2 0.02 0.16 0.65 -0.51 4.01 4.33 1irrA3 GLY 6 HA3 0.00 0.02 0.34 -0.51 4.01 3.87 1irrA3 CYS 7 H 0.04 0.08 0.13 -0.55 8.50 8.20 1irrA3 CYS 7 HA 0.03 0.14 0.64 -0.75 4.58 4.63 1irrA3 CYS 7 HB2 0.12 0.35 -0.04 -0.04 2.97 3.35 1irrA3 CYS 7 HB3 0.18 -0.11 -0.15 -0.04 2.97 2.84 1irrA3 ALA 8 H 0.07 0.06 0.09 -0.55 8.40 8.08 1irrA3 ALA 8 HA 0.08 0.18 0.59 -0.75 4.34 4.44 1irrA3 ALA 8 HB3 0.11 -0.01 0.10 -0.04 1.41 1.57 1irrA3 THR 9 H 0.12 0.14 0.15 -0.55 8.28 8.14 1irrA3 THR 9 HA 0.07 0.14 0.39 -0.75 4.39 4.24 1irrA3 THR 9 HB 0.07 -0.03 0.09 -0.04 4.32 4.41 1irrA3 THR 9 HG23 0.04 0.02 0.02 -0.04 1.22 1.26 1irrA3 GLY 10 H 0.17 0.06 -0.10 -0.55 8.43 8.01 1irrA3 GLY 10 HA2 0.00 0.17 0.50 -0.51 4.01 4.18 1irrA3 GLY 10 HA3 -0.02 0.02 0.29 -0.51 4.01 3.78 1irrA3 PHE 11 H 0.27 0.29 -1.03 -0.55 8.34 7.31 1irrA3 PHE 11 HA 0.03 0.02 0.87 -0.75 4.62 4.78 1irrA3 PHE 11 HB2 0.04 -0.27 0.09 -0.04 3.15 2.97 1irrA3 PHE 11 HB3 0.02 0.06 -0.24 -0.04 3.06 2.86 1irrA3 PHE 11 HD2 0.02 -0.06 -0.35 -0.04 7.28 6.85 1irrA3 PHE 11 HE2 0.01 0.03 -0.04 -0.04 7.38 7.34 1irrA3 PHE 11 HZ -0.00 0.02 -0.03 -0.04 7.32 7.27 1irrA3 LYS 12 H 0.07 0.34 0.38 -0.55 8.42 8.65 1irrA3 LYS 12 HA 0.10 0.22 0.92 -0.75 4.32 4.81 1irrA3 LYS 12 HB2 0.11 0.09 0.02 -0.04 1.87 2.05 1irrA3 LYS 12 HB3 0.15 -0.46 0.17 -0.04 1.79 1.60 1irrA3 LYS 12 HG2 0.36 0.02 -0.22 -0.04 1.46 1.58 1irrA3 LYS 12 HG3 0.15 -0.03 0.08 -0.04 1.46 1.61 1irrA3 LYS 12 HD2 0.15 -0.01 -0.06 -0.04 1.69 1.72 1irrA3 LYS 12 HD3 0.22 0.01 -0.05 -0.04 1.68 1.82 1irrA3 LYS 12 HE2 0.08 0.04 0.00 -0.04 2.99 3.07 1irrA3 LYS 12 HE3 0.06 0.00 -0.01 -0.04 2.99 3.00 1irrA3 ARG 13 H 0.07 0.17 0.14 -0.55 8.46 8.29 1irrA3 ARG 13 HA -0.02 0.11 0.52 -0.75 4.34 4.19 1irrA3 ARG 13 HB2 0.03 -0.02 0.11 -0.04 1.90 1.98 1irrA3 ARG 13 HB3 0.02 0.01 0.02 -0.04 1.80 1.81 1irrA3 ARG 13 HG2 -0.01 -0.00 -0.18 -0.04 1.67 1.43 1irrA3 ARG 13 HG3 0.01 -0.02 -0.05 -0.04 1.67 1.57 1irrA3 ARG 13 HD2 0.01 -0.04 -0.10 -0.04 3.22 3.04 1irrA3 ARG 13 HD3 -0.02 0.12 -0.25 -0.04 3.22 3.03 1irrA3 THR 14 H -0.17 0.63 0.32 -0.55 8.28 8.51 1irrA3 THR 14 HA -1.14 0.08 0.59 -0.75 4.39 3.17 1irrA3 THR 14 HB -0.48 -0.06 0.06 -0.04 4.32 3.80 1irrA3 THR 14 HG23 -0.54 0.05 0.06 -0.04 1.22 0.74 1irrA3 ALA 15 H -0.23 0.19 0.16 -0.55 8.40 7.98 1irrA3 ALA 15 HA -0.01 0.15 0.39 -0.75 4.34 4.12 1irrA3 ALA 15 HB3 0.12 0.02 0.12 -0.04 1.41 1.63 1irrA3 ASP 16 H -0.14 -0.19 -0.99 -0.55 8.40 6.53 1irrA3 ASP 16 HA -0.01 0.21 0.69 -0.75 4.63 4.76 1irrA3 ASP 16 HB2 0.02 -0.02 -0.26 -0.04 2.71 2.41 1irrA3 ASP 16 HB3 -0.02 -0.03 -0.09 -0.04 2.70 2.52 1irrA3 GLY 17 H -0.11 0.05 -0.16 -0.55 8.43 7.67 1irrA3 GLY 17 HA2 -0.04 0.22 0.79 -0.51 4.01 4.48 1irrA3 GLY 17 HA3 -0.07 -0.07 0.36 -0.51 4.01 3.72 1irrA3 ARG 18 H -0.07 0.12 0.14 -0.55 8.46 8.10 1irrA3 ARG 18 HA -0.03 0.22 0.64 -0.75 4.34 4.42 1irrA3 ARG 18 HB2 -0.02 -0.02 -0.12 -0.04 1.90 1.70 1irrA3 ARG 18 HB3 -0.01 -0.15 0.16 -0.04 1.80 1.76 1irrA3 ARG 18 HG2 -0.01 0.07 0.16 -0.04 1.67 1.85 1irrA3 ARG 18 HG3 -0.01 0.03 -0.10 -0.04 1.67 1.54 1irrA3 ARG 18 HD2 -0.01 0.02 0.01 -0.04 3.22 3.21 1irrA3 ARG 18 HD3 -0.01 0.00 0.00 -0.04 3.22 3.17 1irrA3 CYS 19 H 0.01 0.22 0.08 -0.55 8.50 8.25 1irrA3 CYS 19 HA 0.05 0.07 0.48 -0.75 4.58 4.44 1irrA3 CYS 19 HB2 0.01 0.07 0.12 -0.04 2.97 3.12 1irrA3 CYS 19 HB3 0.06 -0.06 -0.05 -0.04 2.97 2.88 1irrA3 LYS 20 H 0.05 0.47 0.34 -0.55 8.42 8.73 1irrA3 LYS 20 HA 0.22 0.20 0.89 -0.75 4.32 4.88 1irrA3 LYS 20 HB2 -0.04 -0.07 0.04 -0.04 1.87 1.76 1irrA3 LYS 20 HB3 0.00 0.20 -0.05 -0.04 1.79 1.90 1irrA3 LYS 20 HG2 0.05 0.06 -0.07 -0.04 1.46 1.45 1irrA3 LYS 20 HG3 0.00 -0.16 -0.33 -0.04 1.46 0.93 1irrA3 LYS 20 HD2 -0.04 -0.00 -0.04 -0.04 1.69 1.57 1irrA3 LYS 20 HD3 0.00 0.04 -0.03 -0.04 1.68 1.65 1irrA3 LYS 20 HE2 -0.01 -0.04 -0.08 -0.04 2.99 2.82 1irrA3 LYS 20 HE3 -0.04 -0.08 -0.02 -0.04 2.99 2.81 1irrA3 PRO 21 HA -0.79 0.08 0.50 -0.51 4.44 3.72 1irrA3 PRO 21 HB2 -0.19 0.05 0.19 -0.04 2.28 2.28 1irrA3 PRO 21 HB3 -0.48 0.01 0.10 -0.04 2.02 1.62 1irrA3 PRO 21 HG2 -0.13 0.03 0.09 -0.04 2.03 1.98 1irrA3 PRO 21 HG3 -0.56 -0.01 0.07 -0.04 2.03 1.50 1irrA3 PRO 21 HD2 -0.02 0.13 0.15 -0.04 3.68 3.90 1irrA3 PRO 21 HD3 0.17 0.13 0.21 -0.04 3.65 4.12 1irrA3 THR 22 H -0.11 0.03 0.48 -0.55 8.28 8.12 1irrA3 THR 22 HA 0.05 -0.09 0.36 -0.75 4.39 3.96 1irrA3 THR 22 HB 0.02 -0.05 0.13 -0.04 4.32 4.37 1irrA3 THR 22 HG23 -0.03 0.05 0.01 -0.04 1.22 1.20 1irrA3 PHE 23 H 0.11 0.04 -0.04 -0.55 8.34 7.90 1irrA3 PHE 23 HA 0.01 0.01 0.04 -0.75 4.62 3.93 1irrA3 PHE 23 HB2 -0.00 -0.05 -0.42 -0.04 3.15 2.64 1irrA3 PHE 23 HB3 -0.01 0.10 0.08 -0.04 3.06 3.20 1irrA3 PHE 23 HD2 0.01 0.02 -0.06 -0.04 7.28 7.20 1irrA3 PHE 23 HE2 0.01 0.06 0.02 -0.04 7.38 7.42 1irrA3 PHE 23 HZ 0.01 -0.01 0.05 -0.04 7.32 7.33