============================================================================= 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 1.345 8.171 15.417 -99.200 -91.000 PHE 11 1.000 -3.602 -5.180 4.410 -99.200 -91.000 PHE 23 1.000 -6.698 0.104 -6.832 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1irrA6 GLU 1 HA -0.07 -0.03 0.20 -0.75 4.29 3.64 1irrA6 GLU 1 HB2 -0.04 -0.01 0.07 -0.04 2.09 2.07 1irrA6 GLU 1 HB3 -0.06 0.00 -0.09 -0.04 1.99 1.80 1irrA6 GLU 1 HG2 -0.03 -0.00 0.01 -0.04 2.34 2.28 1irrA6 GLU 1 HG3 -0.04 -0.01 0.04 -0.04 2.34 2.29 1irrA6 ASN 2 H -0.11 0.33 0.13 -0.55 8.53 8.34 1irrA6 ASN 2 HA -0.58 0.05 0.51 -0.75 4.76 3.98 1irrA6 ASN 2 HB2 -0.15 0.11 -0.31 -0.04 2.88 2.49 1irrA6 ASN 2 HB3 -0.11 -0.00 -0.03 -0.04 2.79 2.60 1irrA6 ASN 2 HD21 -0.46 0.11 0.22 -0.04 7.03 6.86 1irrA6 ASN 2 HD22 -0.22 -0.01 0.06 -0.04 7.74 7.53 1irrA6 PHE 3 H -0.74 0.15 0.10 -0.55 8.34 7.30 1irrA6 PHE 3 HA -0.00 0.22 0.83 -0.75 4.62 4.91 1irrA6 PHE 3 HB2 -0.00 -0.00 0.22 -0.04 3.15 3.33 1irrA6 PHE 3 HB3 -0.00 0.06 0.02 -0.04 3.06 3.10 1irrA6 PHE 3 HD2 -0.00 0.03 -0.15 -0.04 7.28 7.12 1irrA6 PHE 3 HE2 -0.01 0.01 -0.05 -0.04 7.38 7.29 1irrA6 PHE 3 HZ -0.01 0.01 -0.03 -0.04 7.32 7.25 1irrA6 VAL 4 H -0.01 0.18 0.01 -0.55 8.24 7.87 1irrA6 VAL 4 HA 0.09 0.18 0.81 -0.75 4.13 4.46 1irrA6 VAL 4 HB 0.15 0.02 -0.15 -0.04 2.12 2.10 1irrA6 VAL 4 HG13 -0.03 -0.01 -0.10 -0.04 0.97 0.79 1irrA6 VAL 4 HG23 0.04 -0.01 0.01 -0.04 0.95 0.95 1irrA6 GLY 5 H 0.03 0.20 0.15 -0.55 8.43 8.27 1irrA6 GLY 5 HA2 0.01 0.15 0.95 -0.51 4.01 4.61 1irrA6 GLY 5 HA3 0.02 0.03 0.28 -0.51 4.01 3.83 1irrA6 GLY 6 H 0.01 0.09 0.01 -0.55 8.43 8.00 1irrA6 GLY 6 HA2 0.02 -0.06 0.37 -0.51 4.01 3.83 1irrA6 GLY 6 HA3 0.01 0.22 0.75 -0.51 4.01 4.48 1irrA6 CYS 7 H 0.04 0.08 0.11 -0.55 8.50 8.18 1irrA6 CYS 7 HA 0.02 0.09 0.54 -0.75 4.58 4.48 1irrA6 CYS 7 HB2 0.13 0.49 -0.18 -0.04 2.97 3.37 1irrA6 CYS 7 HB3 0.23 -0.12 -0.23 -0.04 2.97 2.81 1irrA6 ALA 8 H -0.09 0.03 0.05 -0.55 8.40 7.83 1irrA6 ALA 8 HA -0.07 0.17 0.43 -0.75 4.34 4.12 1irrA6 ALA 8 HB3 -0.43 -0.01 0.08 -0.04 1.41 1.01 1irrA6 THR 9 H 0.01 0.12 0.13 -0.55 8.28 7.99 1irrA6 THR 9 HA 0.05 0.14 0.40 -0.75 4.39 4.22 1irrA6 THR 9 HB 0.06 -0.01 0.09 -0.04 4.32 4.42 1irrA6 THR 9 HG23 0.03 0.02 0.04 -0.04 1.22 1.27 1irrA6 GLY 10 H 0.18 0.07 -0.05 -0.55 8.43 8.09 1irrA6 GLY 10 HA2 0.08 0.17 0.50 -0.51 4.01 4.25 1irrA6 GLY 10 HA3 0.12 0.01 0.31 -0.51 4.01 3.95 1irrA6 PHE 11 H 0.30 0.38 -1.27 -0.55 8.34 7.20 1irrA6 PHE 11 HA 0.02 0.00 0.84 -0.75 4.62 4.73 1irrA6 PHE 11 HB2 0.01 -0.08 -0.01 -0.04 3.15 3.03 1irrA6 PHE 11 HB3 0.01 0.01 -0.23 -0.04 3.06 2.80 1irrA6 PHE 11 HD2 0.00 -0.08 -0.46 -0.04 7.28 6.71 1irrA6 PHE 11 HE2 -0.00 0.05 -0.06 -0.04 7.38 7.32 1irrA6 PHE 11 HZ -0.00 0.04 -0.03 -0.04 7.32 7.28 1irrA6 LYS 12 H 0.03 0.52 0.35 -0.55 8.42 8.77 1irrA6 LYS 12 HA 0.09 0.24 0.98 -0.75 4.32 4.87 1irrA6 LYS 12 HB2 0.07 0.09 -0.01 -0.04 1.87 1.98 1irrA6 LYS 12 HB3 0.12 -0.47 0.15 -0.04 1.79 1.55 1irrA6 LYS 12 HG2 0.16 -0.00 -0.08 -0.04 1.46 1.50 1irrA6 LYS 12 HG3 0.11 0.01 0.04 -0.04 1.46 1.58 1irrA6 LYS 12 HD2 0.05 0.00 0.05 -0.04 1.69 1.75 1irrA6 LYS 12 HD3 0.05 0.05 0.01 -0.04 1.68 1.75 1irrA6 LYS 12 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1irrA6 LYS 12 HE3 0.01 0.01 -0.00 -0.04 2.99 2.96 1irrA6 ARG 13 H 0.08 0.18 0.15 -0.55 8.46 8.32 1irrA6 ARG 13 HA 0.06 0.03 0.46 -0.75 4.34 4.13 1irrA6 ARG 13 HB2 0.06 -0.01 0.12 -0.04 1.90 2.03 1irrA6 ARG 13 HB3 0.06 0.03 -0.00 -0.04 1.80 1.85 1irrA6 ARG 13 HG2 0.04 -0.05 -0.12 -0.04 1.67 1.49 1irrA6 ARG 13 HG3 0.04 -0.03 -0.04 -0.04 1.67 1.60 1irrA6 ARG 13 HD2 0.04 -0.02 -0.21 -0.04 3.22 2.98 1irrA6 ARG 13 HD3 0.03 0.13 -0.26 -0.04 3.22 3.08 1irrA6 THR 14 H -0.01 0.54 0.22 -0.55 8.28 8.49 1irrA6 THR 14 HA -0.00 0.11 0.72 -0.75 4.39 4.47 1irrA6 THR 14 HB -0.50 -0.03 0.07 -0.04 4.32 3.82 1irrA6 THR 14 HG23 -0.29 0.01 0.04 -0.04 1.22 0.94 1irrA6 ALA 15 H 0.19 0.23 0.14 -0.55 8.40 8.41 1irrA6 ALA 15 HA 0.04 0.15 0.40 -0.75 4.34 4.18 1irrA6 ALA 15 HB3 0.10 0.02 0.12 -0.04 1.41 1.61 1irrA6 ASP 16 H -0.08 -0.14 -1.01 -0.55 8.40 6.61 1irrA6 ASP 16 HA -0.02 0.24 0.80 -0.75 4.63 4.90 1irrA6 ASP 16 HB2 -0.04 0.04 0.09 -0.04 2.71 2.76 1irrA6 ASP 16 HB3 -0.02 -0.01 -0.17 -0.04 2.70 2.46 1irrA6 GLY 17 H -0.07 0.11 -0.17 -0.55 8.43 7.75 1irrA6 GLY 17 HA2 -0.04 0.18 0.65 -0.51 4.01 4.29 1irrA6 GLY 17 HA3 -0.07 -0.05 0.34 -0.51 4.01 3.72 1irrA6 ARG 18 H -0.06 0.14 0.14 -0.55 8.46 8.13 1irrA6 ARG 18 HA -0.01 0.20 0.64 -0.75 4.34 4.42 1irrA6 ARG 18 HB2 -0.01 0.02 -0.07 -0.04 1.90 1.79 1irrA6 ARG 18 HB3 0.01 -0.21 0.20 -0.04 1.80 1.75 1irrA6 ARG 18 HG2 -0.00 -0.02 0.04 -0.04 1.67 1.65 1irrA6 ARG 18 HG3 -0.01 0.32 0.12 -0.04 1.67 2.06 1irrA6 ARG 18 HD2 -0.01 0.06 -0.10 -0.04 3.22 3.12 1irrA6 ARG 18 HD3 -0.02 -0.09 -0.22 -0.04 3.22 2.85 1irrA6 CYS 19 H 0.03 0.19 0.11 -0.55 8.50 8.28 1irrA6 CYS 19 HA 0.07 0.08 0.56 -0.75 4.58 4.53 1irrA6 CYS 19 HB2 0.06 0.05 0.12 -0.04 2.97 3.16 1irrA6 CYS 19 HB3 0.16 -0.02 -0.08 -0.04 2.97 2.98 1irrA6 LYS 20 H 0.04 0.50 0.33 -0.55 8.42 8.73 1irrA6 LYS 20 HA 0.03 0.17 0.80 -0.75 4.32 4.56 1irrA6 LYS 20 HB2 -0.09 -0.08 -0.05 -0.04 1.87 1.61 1irrA6 LYS 20 HB3 -0.13 0.23 -0.09 -0.04 1.79 1.76 1irrA6 LYS 20 HG2 -0.04 0.02 0.02 -0.04 1.46 1.42 1irrA6 LYS 20 HG3 0.00 0.04 -0.27 -0.04 1.46 1.19 1irrA6 LYS 20 HD2 -0.09 -0.09 -0.10 -0.04 1.69 1.37 1irrA6 LYS 20 HD3 -0.07 0.04 -0.05 -0.04 1.68 1.56 1irrA6 LYS 20 HE2 -0.05 -0.00 -0.05 -0.04 2.99 2.85 1irrA6 LYS 20 HE3 -0.02 0.04 -0.05 -0.04 2.99 2.91 1irrA6 PRO 21 HA -0.94 0.07 0.46 -0.51 4.44 3.52 1irrA6 PRO 21 HB2 -0.27 0.06 0.18 -0.04 2.28 2.21 1irrA6 PRO 21 HB3 -0.44 0.02 0.09 -0.04 2.02 1.65 1irrA6 PRO 21 HG2 -0.27 0.04 0.09 -0.04 2.03 1.84 1irrA6 PRO 21 HG3 -0.97 -0.01 0.06 -0.04 2.03 1.07 1irrA6 PRO 21 HD2 -0.24 0.14 0.15 -0.04 3.68 3.69 1irrA6 PRO 21 HD3 -0.41 0.10 0.18 -0.04 3.65 3.48 1irrA6 THR 22 H -0.14 0.09 0.46 -0.55 8.28 8.14 1irrA6 THR 22 HA 0.03 -0.11 0.36 -0.75 4.39 3.91 1irrA6 THR 22 HB 0.01 -0.04 0.13 -0.04 4.32 4.39 1irrA6 THR 22 HG23 -0.00 0.01 0.00 -0.04 1.22 1.19 1irrA6 PHE 23 H 0.11 -0.02 -0.02 -0.55 8.34 7.85 1irrA6 PHE 23 HA -0.02 0.01 0.04 -0.75 4.62 3.89 1irrA6 PHE 23 HB2 -0.02 -0.06 -0.28 -0.04 3.15 2.75 1irrA6 PHE 23 HB3 -0.03 0.19 0.07 -0.04 3.06 3.26 1irrA6 PHE 23 HD2 -0.01 0.06 -0.03 -0.04 7.28 7.26 1irrA6 PHE 23 HE2 -0.01 -0.05 0.04 -0.04 7.38 7.32 1irrA6 PHE 23 HZ -0.00 0.01 -0.01 -0.04 7.32 7.27