============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 10 1.000 21.237 102.452 24.602 -99.200 -91.000 HIS 16 0.900 20.347 94.852 23.893 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oqeN1 PRO 1 HA -0.19 -0.09 0.18 -0.51 4.44 3.83 1oqeN1 PRO 1 HB2 -0.19 0.01 -0.09 -0.04 2.28 1.97 1oqeN1 PRO 1 HB3 -0.11 -0.04 0.04 -0.04 2.02 1.86 1oqeN1 PRO 1 HG2 -0.03 0.02 0.02 -0.04 2.03 2.00 1oqeN1 PRO 1 HG3 -0.05 -0.02 0.03 -0.04 2.03 1.95 1oqeN1 PRO 1 HD2 -0.04 0.04 0.05 -0.04 3.68 3.69 1oqeN1 PRO 1 HD3 -0.02 -0.01 0.03 -0.04 3.65 3.61 1oqeN1 THR 2 H -0.22 0.09 0.03 -0.55 8.28 7.64 1oqeN1 THR 2 HA -0.48 0.14 0.47 -0.75 4.39 3.76 1oqeN1 THR 2 HB -0.15 0.00 0.06 -0.04 4.32 4.19 1oqeN1 THR 2 HG23 -0.00 -0.01 0.12 -0.04 1.22 1.29 1oqeN1 PRO 3 HA -0.03 0.11 0.42 -0.51 4.44 4.42 1oqeN1 PRO 3 HB2 -0.01 0.02 -0.00 -0.04 2.28 2.25 1oqeN1 PRO 3 HB3 -0.02 0.04 0.12 -0.04 2.02 2.12 1oqeN1 PRO 3 HG2 -0.04 0.07 0.04 -0.04 2.03 2.05 1oqeN1 PRO 3 HG3 -0.06 0.03 0.06 -0.04 2.03 2.02 1oqeN1 PRO 3 HD2 -0.08 0.17 -0.00 -0.04 3.68 3.72 1oqeN1 PRO 3 HD3 -0.16 -0.14 0.12 -0.04 3.65 3.44 1oqeN1 CYS 4 H -0.01 -0.10 -1.31 -0.55 8.50 6.53 1oqeN1 CYS 4 HA 0.06 -0.07 0.21 -0.75 4.58 4.02 1oqeN1 CYS 4 HB2 0.04 -0.02 -0.03 -0.04 2.97 2.92 1oqeN1 CYS 4 HB3 0.07 0.44 -0.01 -0.04 2.97 3.43 1oqeN1 VAL 5 H 0.04 0.08 0.08 -0.55 8.24 7.89 1oqeN1 VAL 5 HA 0.02 0.22 0.69 -0.75 4.13 4.31 1oqeN1 VAL 5 HB 0.02 -0.07 0.12 -0.04 2.12 2.15 1oqeN1 VAL 5 HG13 0.01 0.03 -0.07 -0.04 0.97 0.90 1oqeN1 VAL 5 HG23 0.02 -0.00 0.00 -0.04 0.95 0.93 1oqeN1 PRO 6 HA 0.02 -0.10 0.31 -0.51 4.44 4.16 1oqeN1 PRO 6 HB2 0.01 0.02 0.10 -0.04 2.28 2.37 1oqeN1 PRO 6 HB3 0.01 0.00 0.06 -0.04 2.02 2.05 1oqeN1 PRO 6 HG2 0.01 0.02 0.09 -0.04 2.03 2.10 1oqeN1 PRO 6 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 1oqeN1 PRO 6 HD2 0.01 0.04 0.21 -0.04 3.68 3.90 1oqeN1 PRO 6 HD3 0.01 0.51 0.32 -0.04 3.65 4.45 1oqeN1 ALA 7 H 0.02 0.03 0.11 -0.55 8.40 8.01 1oqeN1 ALA 7 HA 0.02 -0.04 0.34 -0.75 4.34 3.90 1oqeN1 ALA 7 HB3 0.01 0.04 0.23 -0.04 1.41 1.65 1oqeN1 GLU 8 H 0.03 0.28 -0.11 -0.55 8.60 8.25 1oqeN1 GLU 8 HA 0.03 0.02 0.81 -0.75 4.29 4.40 1oqeN1 GLU 8 HB2 0.05 -0.08 0.03 -0.04 2.09 2.04 1oqeN1 GLU 8 HB3 0.06 0.05 -0.39 -0.04 1.99 1.67 1oqeN1 GLU 8 HG2 0.03 0.05 -0.37 -0.04 2.34 2.01 1oqeN1 GLU 8 HG3 0.03 0.13 -0.27 -0.04 2.34 2.19 1oqeN1 CYS 9 H 0.03 0.09 0.15 -0.55 8.50 8.23 1oqeN1 CYS 9 HA 0.07 0.08 0.47 -0.75 4.58 4.45 1oqeN1 CYS 9 HB2 0.02 0.04 0.06 -0.04 2.97 3.05 1oqeN1 CYS 9 HB3 0.04 0.06 0.05 -0.04 2.97 3.08 1oqeN1 PHE 10 H 0.19 0.14 0.12 -0.55 8.34 8.24 1oqeN1 PHE 10 HA -0.01 0.24 0.73 -0.75 4.62 4.82 1oqeN1 PHE 10 HB2 0.01 -0.06 0.07 -0.04 3.15 3.13 1oqeN1 PHE 10 HB3 -0.00 -0.04 0.16 -0.04 3.06 3.14 1oqeN1 PHE 10 HD2 0.01 -0.15 -0.25 -0.04 7.28 6.85 1oqeN1 PHE 10 HE2 0.02 -0.02 -0.18 -0.04 7.38 7.16 1oqeN1 PHE 10 HZ 0.01 0.00 -0.10 -0.04 7.32 7.20 1oqeN1 ASP 11 H -0.32 0.56 0.38 -0.55 8.40 8.47 1oqeN1 ASP 11 HA -0.21 0.04 0.49 -0.75 4.63 4.21 1oqeN1 ASP 11 HB2 -0.24 0.05 0.08 -0.04 2.71 2.56 1oqeN1 ASP 11 HB3 -0.45 -0.06 0.12 -0.04 2.70 2.28 1oqeN1 LEU 12 H -0.18 0.20 0.22 -0.55 8.37 8.06 1oqeN1 LEU 12 HA -0.30 0.17 0.43 -0.75 4.35 3.90 1oqeN1 LEU 12 HB2 -0.07 -0.04 0.10 -0.04 1.64 1.59 1oqeN1 LEU 12 HB3 -0.04 0.03 0.09 -0.04 1.64 1.69 1oqeN1 LEU 12 HG -0.00 0.08 0.08 -0.04 1.64 1.76 1oqeN1 LEU 12 HD13 0.02 -0.00 0.03 -0.04 0.93 0.93 1oqeN1 LEU 12 HD23 0.14 0.01 -0.00 -0.04 0.89 0.99 1oqeN1 LEU 13 H -0.18 -0.04 -0.25 -0.55 8.37 7.36 1oqeN1 LEU 13 HA -0.08 0.19 0.60 -0.75 4.35 4.31 1oqeN1 LEU 13 HB2 -0.08 -0.00 0.07 -0.04 1.64 1.58 1oqeN1 LEU 13 HB3 -0.11 -0.11 0.10 -0.04 1.64 1.48 1oqeN1 LEU 13 HG -0.06 0.03 -0.13 -0.04 1.64 1.44 1oqeN1 LEU 13 HD13 -0.04 0.02 0.02 -0.04 0.93 0.89 1oqeN1 LEU 13 HD23 -0.05 0.00 -0.01 -0.04 0.89 0.79 1oqeN1 VAL 14 H -0.22 0.00 -0.05 -0.55 8.24 7.43 1oqeN1 VAL 14 HA -0.08 0.15 0.42 -0.75 4.13 3.86 1oqeN1 VAL 14 HB -0.61 -0.04 -0.09 -0.04 2.12 1.34 1oqeN1 VAL 14 HG13 0.04 0.02 0.03 -0.04 0.97 1.01 1oqeN1 VAL 14 HG23 -0.17 -0.02 0.00 -0.04 0.95 0.72 1oqeN1 ARG 15 H -0.29 0.04 -0.69 -0.55 8.46 6.97 1oqeN1 ARG 15 HA -0.40 0.11 0.22 -0.75 4.34 3.52 1oqeN1 ARG 15 HB2 -0.00 0.02 -0.42 -0.04 1.90 1.47 1oqeN1 ARG 15 HB3 0.09 -0.03 0.18 -0.04 1.80 1.99 1oqeN1 ARG 15 HG2 0.16 -0.02 0.05 -0.04 1.67 1.82 1oqeN1 ARG 15 HG3 -0.01 0.10 -0.03 -0.04 1.67 1.69 1oqeN1 ARG 15 HD2 0.03 0.00 -0.04 -0.04 3.22 3.17 1oqeN1 ARG 15 HD3 0.07 -0.04 0.01 -0.04 3.22 3.21 1oqeN1 HIS 16 H -0.55 0.03 -0.24 -0.55 8.41 7.11 1oqeN1 HIS 16 HA 0.36 0.17 0.47 -0.75 4.63 4.89 1oqeN1 HIS 16 HB2 0.09 -0.12 0.14 -0.04 3.26 3.33 1oqeN1 HIS 16 HB3 0.06 0.16 -0.15 -0.04 3.20 3.22 1oqeN1 HIS 16 HD2 -0.02 0.26 -0.14 -0.04 6.97 7.03 1oqeN1 HIS 16 HE1 -0.01 -0.03 -0.12 -0.04 7.75 7.55 1oqeN1 CYS 17 H 0.36 0.17 0.06 -0.55 8.50 8.54 1oqeN1 CYS 17 HA 0.12 0.32 1.00 -0.75 4.58 5.27 1oqeN1 CYS 17 HB2 0.15 -0.06 0.07 -0.04 2.97 3.09 1oqeN1 CYS 17 HB3 0.12 0.20 -0.24 -0.04 2.97 3.01 1oqeN1 VAL 18 H -0.01 0.50 0.24 -0.55 8.24 8.43 1oqeN1 VAL 18 HA 0.06 0.16 0.79 -0.75 4.13 4.38 1oqeN1 VAL 18 HB -0.06 0.00 -0.06 -0.04 2.12 1.96 1oqeN1 VAL 18 HG13 -0.01 0.04 -0.03 -0.04 0.97 0.93 1oqeN1 VAL 18 HG23 -0.16 0.00 -0.14 -0.04 0.95 0.62 1oqeN1 ALA 19 H 0.03 0.14 0.14 -0.55 8.40 8.16 1oqeN1 ALA 19 HA 0.02 0.31 0.66 -0.75 4.34 4.58 1oqeN1 ALA 19 HB3 0.01 0.00 0.19 -0.04 1.41 1.58 1oqeN1 CYS 20 H 0.02 0.26 0.22 -0.55 8.50 8.45 1oqeN1 CYS 20 HA 0.01 0.04 0.30 -0.75 4.58 4.18 1oqeN1 CYS 20 HB2 0.01 0.02 0.02 -0.04 2.97 2.97 1oqeN1 CYS 20 HB3 0.01 0.09 0.03 -0.04 2.97 3.05 1oqeN1 GLY 21 H 0.01 -0.00 -0.61 -0.55 8.43 7.28 1oqeN1 GLY 21 HA2 0.00 0.02 0.25 -0.51 4.01 3.77 1oqeN1 GLY 21 HA3 0.00 -0.02 0.23 -0.51 4.01 3.71 1oqeN1 LEU 22 H -0.00 0.30 -0.08 -0.55 8.37 8.04 1oqeN1 LEU 22 HA -0.01 -0.00 0.32 -0.75 4.35 3.91 1oqeN1 LEU 22 HB2 -0.02 0.02 -0.04 -0.04 1.64 1.57 1oqeN1 LEU 22 HB3 -0.02 -0.03 0.03 -0.04 1.64 1.58 1oqeN1 LEU 22 HG -0.00 -0.03 0.04 -0.04 1.64 1.61 1oqeN1 LEU 22 HD13 -0.00 -0.00 0.02 -0.04 0.93 0.90 1oqeN1 LEU 22 HD23 0.00 -0.05 0.12 -0.04 0.89 0.93 1oqeN1 LEU 23 H -0.01 0.41 -0.49 -0.55 8.37 7.72 1oqeN1 LEU 23 HA -0.02 0.10 0.91 -0.75 4.35 4.58 1oqeN1 LEU 23 HB2 -0.02 0.02 0.11 -0.04 1.64 1.71 1oqeN1 LEU 23 HB3 -0.02 0.03 0.06 -0.04 1.64 1.67 1oqeN1 LEU 23 HG -0.05 -0.07 -0.24 -0.04 1.64 1.24 1oqeN1 LEU 23 HD13 -0.07 -0.03 -0.10 -0.04 0.93 0.68 1oqeN1 LEU 23 HD23 -0.05 0.01 -0.03 -0.04 0.89 0.78 1oqeN1 ARG 24 H -0.01 0.14 -0.11 -0.55 8.46 7.92 1oqeN1 ARG 24 HA -0.00 0.12 0.15 -0.75 4.34 3.85 1oqeN1 ARG 24 HB2 -0.00 -0.01 0.06 -0.04 1.90 1.91 1oqeN1 ARG 24 HB3 -0.01 0.05 0.07 -0.04 1.80 1.87 1oqeN1 ARG 24 HG2 -0.01 -0.02 0.03 -0.04 1.67 1.63 1oqeN1 ARG 24 HG3 -0.01 -0.00 0.00 -0.04 1.67 1.62 1oqeN1 ARG 24 HD2 -0.01 -0.00 0.02 -0.04 3.22 3.19 1oqeN1 ARG 24 HD3 -0.01 0.02 0.03 -0.04 3.22 3.22