============================================================================= 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 7.127 11.353 -4.363 -99.200 -91.000 PHE 11 1.000 -3.785 -5.093 4.561 -99.200 -91.000 PHE 23 1.000 -3.087 -2.148 -7.839 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1irrA20 GLU 1 HA 0.01 -0.04 0.21 -0.75 4.29 3.72 1irrA20 GLU 1 HB2 0.00 0.02 0.05 -0.04 2.09 2.13 1irrA20 GLU 1 HB3 0.01 -0.11 0.07 -0.04 1.99 1.92 1irrA20 GLU 1 HG2 0.02 -0.01 -0.11 -0.04 2.34 2.20 1irrA20 GLU 1 HG3 0.01 0.00 0.01 -0.04 2.34 2.33 1irrA20 ASN 2 H 0.01 0.11 0.08 -0.55 8.53 8.17 1irrA20 ASN 2 HA 0.08 0.17 0.73 -0.75 4.76 4.99 1irrA20 ASN 2 HB2 0.03 0.04 0.14 -0.04 2.88 3.05 1irrA20 ASN 2 HB3 0.05 -0.13 0.20 -0.04 2.79 2.87 1irrA20 ASN 2 HD21 0.03 -0.01 0.01 -0.04 7.03 7.03 1irrA20 ASN 2 HD22 0.03 0.02 -0.04 -0.04 7.74 7.71 1irrA20 PHE 3 H 0.17 0.10 0.17 -0.55 8.34 8.23 1irrA20 PHE 3 HA -0.01 0.26 0.86 -0.75 4.62 4.98 1irrA20 PHE 3 HB2 -0.00 -0.02 0.06 -0.04 3.15 3.14 1irrA20 PHE 3 HB3 -0.00 -0.01 0.05 -0.04 3.06 3.05 1irrA20 PHE 3 HD2 -0.01 -0.00 -0.00 -0.04 7.28 7.23 1irrA20 PHE 3 HE2 -0.01 -0.01 0.00 -0.04 7.38 7.33 1irrA20 PHE 3 HZ -0.01 -0.02 0.00 -0.04 7.32 7.26 1irrA20 VAL 4 H 0.07 0.09 0.03 -0.55 8.24 7.88 1irrA20 VAL 4 HA 0.04 0.17 0.77 -0.75 4.13 4.35 1irrA20 VAL 4 HB 0.04 0.05 0.03 -0.04 2.12 2.20 1irrA20 VAL 4 HG13 0.08 0.02 -0.16 -0.04 0.97 0.88 1irrA20 VAL 4 HG23 0.05 -0.02 -0.02 -0.04 0.95 0.92 1irrA20 GLY 5 H 0.02 0.12 0.02 -0.55 8.43 8.04 1irrA20 GLY 5 HA2 0.01 0.25 0.84 -0.51 4.01 4.60 1irrA20 GLY 5 HA3 0.01 -0.09 0.34 -0.51 4.01 3.76 1irrA20 GLY 6 H 0.02 -0.05 0.16 -0.55 8.43 8.00 1irrA20 GLY 6 HA2 0.01 0.07 0.28 -0.51 4.01 3.85 1irrA20 GLY 6 HA3 0.00 0.17 0.68 -0.51 4.01 4.36 1irrA20 CYS 7 H 0.03 -0.11 0.15 -0.55 8.50 8.02 1irrA20 CYS 7 HA 0.04 0.12 0.54 -0.75 4.58 4.52 1irrA20 CYS 7 HB2 0.10 0.34 -0.18 -0.04 2.97 3.19 1irrA20 CYS 7 HB3 0.22 -0.10 -0.29 -0.04 2.97 2.76 1irrA20 ALA 8 H -0.01 0.04 0.08 -0.55 8.40 7.96 1irrA20 ALA 8 HA -0.04 0.18 0.51 -0.75 4.34 4.23 1irrA20 ALA 8 HB3 -0.25 -0.02 0.11 -0.04 1.41 1.22 1irrA20 THR 9 H 0.02 0.13 0.15 -0.55 8.28 8.03 1irrA20 THR 9 HA 0.05 0.14 0.39 -0.75 4.39 4.21 1irrA20 THR 9 HB 0.06 -0.01 0.08 -0.04 4.32 4.41 1irrA20 THR 9 HG23 0.03 0.02 0.03 -0.04 1.22 1.26 1irrA20 GLY 10 H 0.17 0.06 -0.05 -0.55 8.43 8.06 1irrA20 GLY 10 HA2 0.09 0.16 0.48 -0.51 4.01 4.23 1irrA20 GLY 10 HA3 0.13 0.01 0.27 -0.51 4.01 3.91 1irrA20 PHE 11 H 0.34 0.08 -0.99 -0.55 8.34 7.22 1irrA20 PHE 11 HA 0.03 -0.03 0.68 -0.75 4.62 4.54 1irrA20 PHE 11 HB2 0.01 -0.20 0.06 -0.04 3.15 2.99 1irrA20 PHE 11 HB3 0.02 0.06 -0.23 -0.04 3.06 2.86 1irrA20 PHE 11 HD2 0.01 0.06 -0.23 -0.04 7.28 7.09 1irrA20 PHE 11 HE2 0.01 0.03 -0.01 -0.04 7.38 7.37 1irrA20 PHE 11 HZ 0.01 0.02 0.00 -0.04 7.32 7.31 1irrA20 LYS 12 H 0.05 0.65 0.24 -0.55 8.42 8.81 1irrA20 LYS 12 HA 0.08 0.22 0.89 -0.75 4.32 4.75 1irrA20 LYS 12 HB2 0.15 0.09 -0.08 -0.04 1.87 1.99 1irrA20 LYS 12 HB3 0.21 -0.25 0.06 -0.04 1.79 1.77 1irrA20 LYS 12 HG2 -0.03 -0.03 0.01 -0.04 1.46 1.37 1irrA20 LYS 12 HG3 -0.03 0.02 0.07 -0.04 1.46 1.48 1irrA20 LYS 12 HD2 -0.01 0.01 0.12 -0.04 1.69 1.77 1irrA20 LYS 12 HD3 0.04 0.05 0.00 -0.04 1.68 1.73 1irrA20 LYS 12 HE2 -0.09 0.02 0.02 -0.04 2.99 2.90 1irrA20 LYS 12 HE3 -0.35 -0.01 0.02 -0.04 2.99 2.60 1irrA20 ARG 13 H 0.01 0.16 0.11 -0.55 8.46 8.19 1irrA20 ARG 13 HA 0.04 0.15 0.54 -0.75 4.34 4.32 1irrA20 ARG 13 HB2 0.00 -0.11 0.04 -0.04 1.90 1.79 1irrA20 ARG 13 HB3 -0.03 0.04 0.05 -0.04 1.80 1.82 1irrA20 ARG 13 HG2 0.01 0.01 -0.17 -0.04 1.67 1.48 1irrA20 ARG 13 HG3 0.00 -0.07 -0.10 -0.04 1.67 1.46 1irrA20 ARG 13 HD2 -0.03 -0.03 -0.38 -0.04 3.22 2.74 1irrA20 ARG 13 HD3 -0.01 0.10 -0.18 -0.04 3.22 3.09 1irrA20 THR 14 H 0.05 0.60 0.31 -0.55 8.28 8.69 1irrA20 THR 14 HA 0.10 0.10 0.57 -0.75 4.39 4.42 1irrA20 THR 14 HB 0.05 -0.02 0.02 -0.04 4.32 4.33 1irrA20 THR 14 HG23 0.06 0.05 -0.02 -0.04 1.22 1.27 1irrA20 ALA 15 H 0.06 0.20 0.15 -0.55 8.40 8.26 1irrA20 ALA 15 HA -0.01 0.17 0.40 -0.75 4.34 4.15 1irrA20 ALA 15 HB3 0.01 0.02 0.13 -0.04 1.41 1.52 1irrA20 ASP 16 H 0.02 -0.16 -1.00 -0.55 8.40 6.71 1irrA20 ASP 16 HA 0.01 0.20 0.57 -0.75 4.63 4.65 1irrA20 ASP 16 HB2 0.01 0.01 0.14 -0.04 2.71 2.83 1irrA20 ASP 16 HB3 0.01 0.09 -0.16 -0.04 2.70 2.59 1irrA20 GLY 17 H 0.02 0.22 -0.15 -0.55 8.43 7.97 1irrA20 GLY 17 HA2 0.01 0.19 0.68 -0.51 4.01 4.39 1irrA20 GLY 17 HA3 0.02 -0.07 0.36 -0.51 4.01 3.81 1irrA20 ARG 18 H 0.03 0.13 0.14 -0.55 8.46 8.21 1irrA20 ARG 18 HA 0.03 0.23 0.62 -0.75 4.34 4.46 1irrA20 ARG 18 HB2 0.04 -0.14 0.17 -0.04 1.90 1.93 1irrA20 ARG 18 HB3 0.03 0.16 -0.13 -0.04 1.80 1.82 1irrA20 ARG 18 HG2 0.04 -0.06 -0.18 -0.04 1.67 1.44 1irrA20 ARG 18 HG3 0.06 0.04 -0.11 -0.04 1.67 1.61 1irrA20 ARG 18 HD2 0.03 0.03 -0.08 -0.04 3.22 3.16 1irrA20 ARG 18 HD3 0.03 0.06 -0.11 -0.04 3.22 3.15 1irrA20 CYS 19 H 0.06 0.19 0.05 -0.55 8.50 8.26 1irrA20 CYS 19 HA 0.10 0.17 0.42 -0.75 4.58 4.52 1irrA20 CYS 19 HB2 0.10 0.04 0.11 -0.04 2.97 3.18 1irrA20 CYS 19 HB3 0.20 -0.05 0.04 -0.04 2.97 3.12 1irrA20 LYS 20 H 0.06 0.54 0.29 -0.55 8.42 8.75 1irrA20 LYS 20 HA -0.03 0.18 0.81 -0.75 4.32 4.52 1irrA20 LYS 20 HB2 -0.01 -0.00 0.02 -0.04 1.87 1.83 1irrA20 LYS 20 HB3 -0.08 0.13 -0.06 -0.04 1.79 1.73 1irrA20 LYS 20 HG2 0.02 0.03 -0.16 -0.04 1.46 1.31 1irrA20 LYS 20 HG3 0.02 -0.16 -0.12 -0.04 1.46 1.15 1irrA20 LYS 20 HD2 -0.04 0.06 -0.01 -0.04 1.69 1.66 1irrA20 LYS 20 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.59 1irrA20 LYS 20 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1irrA20 LYS 20 HE3 -0.01 -0.07 -0.03 -0.04 2.99 2.85 1irrA20 PRO 21 HA -0.86 -0.01 0.34 -0.51 4.44 3.40 1irrA20 PRO 21 HB2 -0.29 0.06 0.23 -0.04 2.28 2.23 1irrA20 PRO 21 HB3 -0.45 0.01 0.08 -0.04 2.02 1.62 1irrA20 PRO 21 HG2 -0.30 0.04 0.10 -0.04 2.03 1.82 1irrA20 PRO 21 HG3 -1.19 -0.00 0.08 -0.04 2.03 0.88 1irrA20 PRO 21 HD2 -0.25 0.11 0.17 -0.04 3.68 3.68 1irrA20 PRO 21 HD3 -0.49 0.15 0.22 -0.04 3.65 3.49 1irrA20 THR 22 H -0.10 -0.07 0.51 -0.55 8.28 8.08 1irrA20 THR 22 HA 0.10 -0.10 0.38 -0.75 4.39 4.02 1irrA20 THR 22 HB -0.10 0.02 0.13 -0.04 4.32 4.33 1irrA20 THR 22 HG23 0.02 -0.02 -0.00 -0.04 1.22 1.18 1irrA20 PHE 23 H 0.44 0.06 -0.03 -0.55 8.34 8.26 1irrA20 PHE 23 HA -0.03 0.08 0.04 -0.75 4.62 3.95 1irrA20 PHE 23 HB2 -0.02 -0.05 -0.01 -0.04 3.15 3.02 1irrA20 PHE 23 HB3 -0.02 0.01 -0.15 -0.04 3.06 2.86 1irrA20 PHE 23 HD2 -0.02 -0.06 0.02 -0.04 7.28 7.18 1irrA20 PHE 23 HE2 -0.01 0.01 -0.01 -0.04 7.38 7.32 1irrA20 PHE 23 HZ -0.01 0.01 -0.01 -0.04 7.32 7.26