============================================================================= 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 12.942 6.229 -3.141 -99.200 -91.000 PHE 11 1.000 -3.680 -5.133 4.710 -99.200 -91.000 PHE 23 1.000 -5.430 -0.015 -6.868 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1irrA16 GLU 1 HA -0.04 -0.03 0.13 -0.75 4.29 3.60 1irrA16 GLU 1 HB2 -0.03 -0.01 0.06 -0.04 2.09 2.07 1irrA16 GLU 1 HB3 -0.06 -0.01 0.02 -0.04 1.99 1.91 1irrA16 GLU 1 HG2 -0.04 -0.01 0.06 -0.04 2.34 2.31 1irrA16 GLU 1 HG3 -0.04 -0.00 0.11 -0.04 2.34 2.36 1irrA16 ASN 2 H -0.08 0.36 0.16 -0.55 8.53 8.42 1irrA16 ASN 2 HA -0.47 0.12 0.75 -0.75 4.76 4.41 1irrA16 ASN 2 HB2 -0.12 0.05 -0.04 -0.04 2.88 2.73 1irrA16 ASN 2 HB3 -0.18 -0.13 0.03 -0.04 2.79 2.48 1irrA16 ASN 2 HD21 -0.10 -0.01 -0.12 -0.04 7.03 6.77 1irrA16 ASN 2 HD22 -0.11 -0.02 -0.02 -0.04 7.74 7.55 1irrA16 PHE 3 H -1.11 0.17 0.09 -0.55 8.34 6.94 1irrA16 PHE 3 HA 0.00 0.23 0.80 -0.75 4.62 4.90 1irrA16 PHE 3 HB2 0.00 0.00 0.22 -0.04 3.15 3.34 1irrA16 PHE 3 HB3 0.00 0.03 0.05 -0.04 3.06 3.10 1irrA16 PHE 3 HD2 0.00 0.02 -0.10 -0.04 7.28 7.17 1irrA16 PHE 3 HE2 0.00 0.01 -0.01 -0.04 7.38 7.34 1irrA16 PHE 3 HZ 0.00 0.01 0.01 -0.04 7.32 7.30 1irrA16 VAL 4 H -0.02 0.17 -0.43 -0.55 8.24 7.41 1irrA16 VAL 4 HA 0.10 0.17 0.96 -0.75 4.13 4.61 1irrA16 VAL 4 HB 0.10 0.00 -0.05 -0.04 2.12 2.13 1irrA16 VAL 4 HG13 -0.03 -0.00 0.03 -0.04 0.97 0.91 1irrA16 VAL 4 HG23 0.04 0.01 -0.02 -0.04 0.95 0.94 1irrA16 GLY 5 H 0.04 0.19 0.11 -0.55 8.43 8.23 1irrA16 GLY 5 HA2 0.02 0.19 0.54 -0.51 4.01 4.25 1irrA16 GLY 5 HA3 0.02 0.02 0.31 -0.51 4.01 3.85 1irrA16 GLY 6 H 0.01 0.20 0.03 -0.55 8.43 8.12 1irrA16 GLY 6 HA2 -0.01 0.02 0.38 -0.51 4.01 3.89 1irrA16 GLY 6 HA3 0.00 0.19 0.90 -0.51 4.01 4.59 1irrA16 CYS 7 H 0.02 0.19 -0.30 -0.55 8.50 7.87 1irrA16 CYS 7 HA -0.03 0.14 0.76 -0.75 4.58 4.69 1irrA16 CYS 7 HB2 0.12 0.57 -0.32 -0.04 2.97 3.29 1irrA16 CYS 7 HB3 0.15 -0.11 -0.24 -0.04 2.97 2.73 1irrA16 ALA 8 H -0.03 0.04 0.07 -0.55 8.40 7.93 1irrA16 ALA 8 HA 0.02 0.15 0.44 -0.75 4.34 4.19 1irrA16 ALA 8 HB3 -0.00 -0.01 0.11 -0.04 1.41 1.47 1irrA16 THR 9 H 0.07 0.12 0.15 -0.55 8.28 8.08 1irrA16 THR 9 HA 0.06 0.16 0.40 -0.75 4.39 4.25 1irrA16 THR 9 HB 0.06 -0.02 0.06 -0.04 4.32 4.37 1irrA16 THR 9 HG23 0.03 0.02 0.02 -0.04 1.22 1.25 1irrA16 GLY 10 H 0.16 0.03 -0.10 -0.55 8.43 7.97 1irrA16 GLY 10 HA2 0.02 0.18 0.50 -0.51 4.01 4.20 1irrA16 GLY 10 HA3 0.02 0.00 0.26 -0.51 4.01 3.78 1irrA16 PHE 11 H 0.29 0.12 -0.88 -0.55 8.34 7.31 1irrA16 PHE 11 HA 0.01 -0.02 0.74 -0.75 4.62 4.60 1irrA16 PHE 11 HB2 0.00 -0.22 0.04 -0.04 3.15 2.93 1irrA16 PHE 11 HB3 -0.00 0.04 -0.26 -0.04 3.06 2.79 1irrA16 PHE 11 HD2 -0.00 -0.02 -0.30 -0.04 7.28 6.92 1irrA16 PHE 11 HE2 0.00 0.03 -0.03 -0.04 7.38 7.34 1irrA16 PHE 11 HZ 0.00 0.03 -0.02 -0.04 7.32 7.29 1irrA16 LYS 12 H 0.05 0.56 0.30 -0.55 8.42 8.76 1irrA16 LYS 12 HA 0.07 0.25 0.94 -0.75 4.32 4.82 1irrA16 LYS 12 HB2 0.08 0.09 -0.07 -0.04 1.87 1.93 1irrA16 LYS 12 HB3 0.10 -0.37 0.12 -0.04 1.79 1.59 1irrA16 LYS 12 HG2 0.22 0.01 -0.03 -0.04 1.46 1.62 1irrA16 LYS 12 HG3 0.09 0.08 0.02 -0.04 1.46 1.60 1irrA16 LYS 12 HD2 0.07 -0.02 0.06 -0.04 1.69 1.76 1irrA16 LYS 12 HD3 0.07 0.08 -0.03 -0.04 1.68 1.76 1irrA16 LYS 12 HE2 0.06 0.02 -0.01 -0.04 2.99 3.02 1irrA16 LYS 12 HE3 0.09 -0.01 -0.02 -0.04 2.99 3.01 1irrA16 ARG 13 H 0.02 0.19 0.11 -0.55 8.46 8.23 1irrA16 ARG 13 HA -0.04 0.01 0.30 -0.75 4.34 3.84 1irrA16 ARG 13 HB2 0.00 0.02 0.07 -0.04 1.90 1.96 1irrA16 ARG 13 HB3 -0.02 0.02 -0.01 -0.04 1.80 1.75 1irrA16 ARG 13 HG2 -0.04 -0.09 -0.15 -0.04 1.67 1.35 1irrA16 ARG 13 HG3 -0.01 0.04 -0.05 -0.04 1.67 1.61 1irrA16 ARG 13 HD2 -0.05 -0.07 -0.47 -0.04 3.22 2.60 1irrA16 ARG 13 HD3 -0.04 0.12 -0.27 -0.04 3.22 2.99 1irrA16 THR 14 H -0.15 0.39 0.10 -0.55 8.28 8.08 1irrA16 THR 14 HA -0.76 0.19 0.92 -0.75 4.39 3.99 1irrA16 THR 14 HB -0.42 -0.02 0.10 -0.04 4.32 3.95 1irrA16 THR 14 HG23 -0.40 0.05 -0.00 -0.04 1.22 0.83 1irrA16 ALA 15 H -0.22 0.25 0.11 -0.55 8.40 7.99 1irrA16 ALA 15 HA -0.04 0.13 0.32 -0.75 4.34 3.99 1irrA16 ALA 15 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 1irrA16 ASP 16 H -0.12 -0.21 -1.03 -0.55 8.40 6.49 1irrA16 ASP 16 HA -0.01 0.25 0.90 -0.75 4.63 5.01 1irrA16 ASP 16 HB2 -0.02 -0.09 -0.02 -0.04 2.71 2.54 1irrA16 ASP 16 HB3 -0.00 0.03 -0.05 -0.04 2.70 2.63 1irrA16 GLY 17 H -0.09 -0.05 -0.11 -0.55 8.43 7.63 1irrA16 GLY 17 HA2 -0.03 0.23 0.87 -0.51 4.01 4.58 1irrA16 GLY 17 HA3 -0.04 -0.07 0.36 -0.51 4.01 3.74 1irrA16 ARG 18 H -0.05 0.12 0.16 -0.55 8.46 8.14 1irrA16 ARG 18 HA -0.04 0.22 0.63 -0.75 4.34 4.40 1irrA16 ARG 18 HB2 -0.01 -0.01 -0.14 -0.04 1.90 1.71 1irrA16 ARG 18 HB3 -0.00 -0.17 0.16 -0.04 1.80 1.75 1irrA16 ARG 18 HG2 -0.01 -0.03 0.06 -0.04 1.67 1.65 1irrA16 ARG 18 HG3 -0.02 0.19 0.21 -0.04 1.67 2.01 1irrA16 ARG 18 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1irrA16 ARG 18 HD3 -0.01 0.12 -0.15 -0.04 3.22 3.13 1irrA16 CYS 19 H 0.00 0.20 0.08 -0.55 8.50 8.24 1irrA16 CYS 19 HA 0.03 0.14 0.40 -0.75 4.58 4.39 1irrA16 CYS 19 HB2 0.02 0.04 0.12 -0.04 2.97 3.11 1irrA16 CYS 19 HB3 0.10 -0.04 -0.12 -0.04 2.97 2.87 1irrA16 LYS 20 H 0.01 0.50 0.32 -0.55 8.42 8.70 1irrA16 LYS 20 HA 0.17 0.23 0.87 -0.75 4.32 4.83 1irrA16 LYS 20 HB2 -0.03 -0.09 -0.04 -0.04 1.87 1.67 1irrA16 LYS 20 HB3 -0.01 0.11 -0.01 -0.04 1.79 1.84 1irrA16 LYS 20 HG2 0.04 0.07 -0.18 -0.04 1.46 1.35 1irrA16 LYS 20 HG3 -0.01 -0.08 -0.35 -0.04 1.46 0.98 1irrA16 LYS 20 HD2 -0.02 -0.11 -0.04 -0.04 1.69 1.48 1irrA16 LYS 20 HD3 -0.01 0.05 -0.05 -0.04 1.68 1.63 1irrA16 LYS 20 HE2 0.02 0.02 -0.05 -0.04 2.99 2.93 1irrA16 LYS 20 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 1irrA16 PRO 21 HA -0.88 0.05 0.36 -0.51 4.44 3.45 1irrA16 PRO 21 HB2 -0.21 0.06 0.18 -0.04 2.28 2.28 1irrA16 PRO 21 HB3 -0.43 0.03 0.08 -0.04 2.02 1.66 1irrA16 PRO 21 HG2 -0.15 0.05 0.08 -0.04 2.03 1.96 1irrA16 PRO 21 HG3 -0.63 0.01 0.06 -0.04 2.03 1.44 1irrA16 PRO 21 HD2 -0.07 0.11 0.14 -0.04 3.68 3.83 1irrA16 PRO 21 HD3 0.04 0.14 0.19 -0.04 3.65 3.97 1irrA16 THR 22 H -0.15 0.06 0.55 -0.55 8.28 8.19 1irrA16 THR 22 HA 0.03 -0.06 0.35 -0.75 4.39 3.95 1irrA16 THR 22 HB 0.00 0.04 0.26 -0.04 4.32 4.58 1irrA16 THR 22 HG23 0.01 -0.02 0.01 -0.04 1.22 1.17 1irrA16 PHE 23 H 0.08 0.06 0.02 -0.55 8.34 7.94 1irrA16 PHE 23 HA -0.00 0.04 0.06 -0.75 4.62 3.97 1irrA16 PHE 23 HB2 -0.01 -0.05 -0.37 -0.04 3.15 2.68 1irrA16 PHE 23 HB3 -0.01 0.10 0.08 -0.04 3.06 3.19 1irrA16 PHE 23 HD2 -0.00 0.02 -0.02 -0.04 7.28 7.24 1irrA16 PHE 23 HE2 0.00 0.01 0.02 -0.04 7.38 7.37 1irrA16 PHE 23 HZ 0.01 -0.02 0.03 -0.04 7.32 7.29