============================================================================= 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 12.123 -0.520 -1.281 -99.200 -91.000 PHE 11 1.000 -3.344 -5.022 5.005 -99.200 -91.000 PHE 23 1.000 -6.485 0.247 -6.522 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1irrA12 GLU 1 HA 0.06 -0.03 0.17 -0.75 4.29 3.74 1irrA12 GLU 1 HB2 0.01 -0.01 0.04 -0.04 2.09 2.09 1irrA12 GLU 1 HB3 0.02 -0.02 0.06 -0.04 1.99 2.00 1irrA12 GLU 1 HG2 0.00 -0.03 0.01 -0.04 2.34 2.29 1irrA12 GLU 1 HG3 -0.02 0.03 -0.20 -0.04 2.34 2.11 1irrA12 ASN 2 H 0.01 0.27 0.13 -0.55 8.53 8.39 1irrA12 ASN 2 HA -0.43 0.19 0.91 -0.75 4.76 4.68 1irrA12 ASN 2 HB2 -0.07 0.01 -0.01 -0.04 2.88 2.77 1irrA12 ASN 2 HB3 -0.21 -0.06 0.05 -0.04 2.79 2.53 1irrA12 ASN 2 HD21 -0.04 0.01 -0.04 -0.04 7.03 6.91 1irrA12 ASN 2 HD22 -0.05 -0.00 -0.07 -0.04 7.74 7.58 1irrA12 PHE 3 H -0.71 0.20 0.07 -0.55 8.34 7.34 1irrA12 PHE 3 HA 0.02 0.11 0.77 -0.75 4.62 4.77 1irrA12 PHE 3 HB2 0.01 0.01 0.00 -0.04 3.15 3.13 1irrA12 PHE 3 HB3 0.01 0.10 -0.02 -0.04 3.06 3.10 1irrA12 PHE 3 HD2 0.01 0.05 -0.16 -0.04 7.28 7.14 1irrA12 PHE 3 HE2 0.01 0.03 -0.03 -0.04 7.38 7.35 1irrA12 PHE 3 HZ 0.01 -0.00 0.00 -0.04 7.32 7.28 1irrA12 VAL 4 H 0.09 0.01 0.15 -0.55 8.24 7.94 1irrA12 VAL 4 HA 0.08 0.23 0.88 -0.75 4.13 4.56 1irrA12 VAL 4 HB 0.03 0.00 0.03 -0.04 2.12 2.14 1irrA12 VAL 4 HG13 -0.02 0.04 -0.04 -0.04 0.97 0.90 1irrA12 VAL 4 HG23 0.02 -0.02 -0.04 -0.04 0.95 0.87 1irrA12 GLY 5 H 0.07 -0.05 0.15 -0.55 8.43 8.06 1irrA12 GLY 5 HA2 0.05 0.24 0.65 -0.51 4.01 4.44 1irrA12 GLY 5 HA3 0.05 -0.08 0.38 -0.51 4.01 3.85 1irrA12 GLY 6 H 0.03 0.12 0.11 -0.55 8.43 8.14 1irrA12 GLY 6 HA2 0.02 0.28 0.89 -0.51 4.01 4.69 1irrA12 GLY 6 HA3 0.00 0.02 0.34 -0.51 4.01 3.86 1irrA12 CYS 7 H 0.04 -0.04 -0.15 -0.55 8.50 7.81 1irrA12 CYS 7 HA -0.04 0.14 0.69 -0.75 4.58 4.62 1irrA12 CYS 7 HB2 0.13 0.47 -0.28 -0.04 2.97 3.25 1irrA12 CYS 7 HB3 0.16 -0.08 -0.23 -0.04 2.97 2.79 1irrA12 ALA 8 H 0.08 0.03 0.09 -0.55 8.40 8.04 1irrA12 ALA 8 HA 0.09 0.22 0.53 -0.75 4.34 4.41 1irrA12 ALA 8 HB3 0.19 -0.01 0.12 -0.04 1.41 1.66 1irrA12 THR 9 H 0.11 0.14 0.16 -0.55 8.28 8.14 1irrA12 THR 9 HA 0.06 0.15 0.40 -0.75 4.39 4.25 1irrA12 THR 9 HB 0.04 -0.00 0.03 -0.04 4.32 4.35 1irrA12 THR 9 HG23 0.03 0.03 0.05 -0.04 1.22 1.29 1irrA12 GLY 10 H 0.08 0.05 -0.08 -0.55 8.43 7.94 1irrA12 GLY 10 HA2 -0.05 0.16 0.48 -0.51 4.01 4.09 1irrA12 GLY 10 HA3 -0.14 0.01 0.27 -0.51 4.01 3.64 1irrA12 PHE 11 H 0.21 0.15 -0.91 -0.55 8.34 7.23 1irrA12 PHE 11 HA 0.02 0.05 0.71 -0.75 4.62 4.64 1irrA12 PHE 11 HB2 0.02 -0.25 0.07 -0.04 3.15 2.94 1irrA12 PHE 11 HB3 0.01 0.04 -0.22 -0.04 3.06 2.85 1irrA12 PHE 11 HD2 0.01 -0.03 -0.22 -0.04 7.28 6.99 1irrA12 PHE 11 HE2 0.00 0.03 -0.02 -0.04 7.38 7.35 1irrA12 PHE 11 HZ 0.00 0.03 -0.02 -0.04 7.32 7.29 1irrA12 LYS 12 H 0.13 0.59 0.25 -0.55 8.42 8.83 1irrA12 LYS 12 HA 0.11 0.22 0.92 -0.75 4.32 4.82 1irrA12 LYS 12 HB2 0.08 0.10 -0.04 -0.04 1.87 1.97 1irrA12 LYS 12 HB3 0.15 -0.44 0.14 -0.04 1.79 1.61 1irrA12 LYS 12 HG2 0.22 0.12 -0.21 -0.04 1.46 1.54 1irrA12 LYS 12 HG3 0.09 -0.00 0.05 -0.04 1.46 1.56 1irrA12 LYS 12 HD2 0.06 0.03 -0.09 -0.04 1.69 1.64 1irrA12 LYS 12 HD3 0.16 -0.02 -0.17 -0.04 1.68 1.61 1irrA12 LYS 12 HE2 0.03 0.00 -0.02 -0.04 2.99 2.97 1irrA12 LYS 12 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.91 1irrA12 ARG 13 H 0.10 0.17 0.10 -0.55 8.46 8.28 1irrA12 ARG 13 HA 0.07 0.06 0.47 -0.75 4.34 4.18 1irrA12 ARG 13 HB2 0.06 -0.11 0.01 -0.04 1.90 1.82 1irrA12 ARG 13 HB3 0.08 0.03 0.07 -0.04 1.80 1.94 1irrA12 ARG 13 HG2 0.05 0.05 -0.12 -0.04 1.67 1.61 1irrA12 ARG 13 HG3 0.07 0.03 -0.51 -0.04 1.67 1.21 1irrA12 ARG 13 HD2 0.03 0.05 -0.18 -0.04 3.22 3.07 1irrA12 ARG 13 HD3 0.03 -0.13 -0.10 -0.04 3.22 2.99 1irrA12 THR 14 H 0.01 0.51 0.20 -0.55 8.28 8.45 1irrA12 THR 14 HA 0.18 0.15 0.81 -0.75 4.39 4.79 1irrA12 THR 14 HB -0.63 -0.00 0.10 -0.04 4.32 3.74 1irrA12 THR 14 HG23 -0.38 0.01 0.04 -0.04 1.22 0.85 1irrA12 ALA 15 H 0.30 0.24 0.13 -0.55 8.40 8.51 1irrA12 ALA 15 HA 0.06 0.14 0.36 -0.75 4.34 4.15 1irrA12 ALA 15 HB3 0.11 0.02 0.12 -0.04 1.41 1.61 1irrA12 ASP 16 H -0.03 -0.20 -1.01 -0.55 8.40 6.61 1irrA12 ASP 16 HA 0.00 0.25 0.87 -0.75 4.63 5.00 1irrA12 ASP 16 HB2 0.03 -0.01 -0.14 -0.04 2.71 2.55 1irrA12 ASP 16 HB3 -0.08 -0.04 -0.06 -0.04 2.70 2.47 1irrA12 GLY 17 H -0.07 -0.03 -0.13 -0.55 8.43 7.65 1irrA12 GLY 17 HA2 -0.04 0.22 0.82 -0.51 4.01 4.51 1irrA12 GLY 17 HA3 -0.07 -0.06 0.35 -0.51 4.01 3.73 1irrA12 ARG 18 H -0.06 0.14 0.17 -0.55 8.46 8.16 1irrA12 ARG 18 HA -0.01 0.20 0.61 -0.75 4.34 4.38 1irrA12 ARG 18 HB2 -0.02 0.00 -0.15 -0.04 1.90 1.69 1irrA12 ARG 18 HB3 -0.01 -0.17 0.16 -0.04 1.80 1.74 1irrA12 ARG 18 HG2 -0.01 -0.00 0.16 -0.04 1.67 1.78 1irrA12 ARG 18 HG3 -0.01 0.14 -0.07 -0.04 1.67 1.68 1irrA12 ARG 18 HD2 -0.02 0.00 -0.00 -0.04 3.22 3.16 1irrA12 ARG 18 HD3 -0.02 -0.03 0.04 -0.04 3.22 3.17 1irrA12 CYS 19 H 0.00 0.19 0.09 -0.55 8.50 8.23 1irrA12 CYS 19 HA 0.07 0.18 0.53 -0.75 4.58 4.60 1irrA12 CYS 19 HB2 -0.03 0.04 0.15 -0.04 2.97 3.09 1irrA12 CYS 19 HB3 0.04 -0.03 -0.05 -0.04 2.97 2.89 1irrA12 LYS 20 H 0.06 0.48 0.40 -0.55 8.42 8.81 1irrA12 LYS 20 HA 0.19 0.19 0.89 -0.75 4.32 4.83 1irrA12 LYS 20 HB2 -0.05 -0.08 0.06 -0.04 1.87 1.75 1irrA12 LYS 20 HB3 -0.01 0.30 -0.11 -0.04 1.79 1.93 1irrA12 LYS 20 HG2 0.03 -0.01 -0.16 -0.04 1.46 1.29 1irrA12 LYS 20 HG3 -0.04 -0.10 -0.08 -0.04 1.46 1.21 1irrA12 LYS 20 HD2 -0.01 0.13 -0.02 -0.04 1.69 1.75 1irrA12 LYS 20 HD3 0.03 -0.01 0.02 -0.04 1.68 1.68 1irrA12 LYS 20 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1irrA12 LYS 20 HE3 -0.02 -0.06 -0.04 -0.04 2.99 2.84 1irrA12 PRO 21 HA -0.44 0.11 0.44 -0.51 4.44 4.04 1irrA12 PRO 21 HB2 -0.11 0.05 0.17 -0.04 2.28 2.35 1irrA12 PRO 21 HB3 -0.29 0.03 0.09 -0.04 2.02 1.81 1irrA12 PRO 21 HG2 -0.06 0.03 0.09 -0.04 2.03 2.04 1irrA12 PRO 21 HG3 -0.31 0.00 0.08 -0.04 2.03 1.75 1irrA12 PRO 21 HD2 0.03 0.13 0.16 -0.04 3.68 3.95 1irrA12 PRO 21 HD3 0.22 0.13 0.21 -0.04 3.65 4.16 1irrA12 THR 22 H -0.05 0.09 0.41 -0.55 8.28 8.17 1irrA12 THR 22 HA 0.05 -0.06 0.31 -0.75 4.39 3.94 1irrA12 THR 22 HB 0.02 -0.04 0.20 -0.04 4.32 4.46 1irrA12 THR 22 HG23 -0.02 0.01 -0.00 -0.04 1.22 1.17 1irrA12 PHE 23 H 0.14 0.11 -0.07 -0.55 8.34 7.97 1irrA12 PHE 23 HA 0.02 -0.01 0.05 -0.75 4.62 3.92 1irrA12 PHE 23 HB2 0.00 -0.06 -0.30 -0.04 3.15 2.75 1irrA12 PHE 23 HB3 -0.00 0.18 0.05 -0.04 3.06 3.25 1irrA12 PHE 23 HD2 0.01 0.07 -0.06 -0.04 7.28 7.26 1irrA12 PHE 23 HE2 0.01 -0.09 0.07 -0.04 7.38 7.32 1irrA12 PHE 23 HZ 0.00 -0.00 -0.00 -0.04 7.32 7.28