============================================================================= 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 9 1.000 113.491 35.442 23.921 -99.200 -91.000 HIS 15 0.900 117.692 30.957 29.586 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p0t11 THR 17 HA -0.08 -0.04 0.19 -0.75 4.39 3.71 1p0t11 THR 17 HB -0.06 0.05 -0.01 -0.04 4.32 4.26 1p0t11 THR 17 HG23 -0.05 -0.02 0.02 -0.04 1.22 1.13 1p0t11 PRO 18 HA -0.13 -0.02 0.37 -0.51 4.44 4.15 1p0t11 PRO 18 HB2 -0.03 0.09 0.04 -0.04 2.28 2.34 1p0t11 PRO 18 HB3 -0.05 -0.04 0.11 -0.04 2.02 2.00 1p0t11 PRO 18 HG2 -0.03 0.04 -0.03 -0.04 2.03 1.96 1p0t11 PRO 18 HG3 -0.03 -0.01 0.04 -0.04 2.03 1.98 1p0t11 PRO 18 HD2 -0.06 0.06 0.14 -0.04 3.68 3.78 1p0t11 PRO 18 HD3 -0.08 0.09 0.13 -0.04 3.65 3.75 1p0t11 CYS 19 H 0.00 0.00 0.10 -0.55 8.50 8.06 1p0t11 CYS 19 HA 0.01 0.20 0.68 -0.75 4.58 4.71 1p0t11 CYS 19 HB2 0.06 0.28 -0.12 -0.04 2.97 3.16 1p0t11 CYS 19 HB3 0.06 -0.13 0.03 -0.04 2.97 2.89 1p0t11 VAL 20 H 0.03 0.04 0.09 -0.55 8.24 7.85 1p0t11 VAL 20 HA 0.01 0.07 0.39 -0.75 4.13 3.85 1p0t11 VAL 20 HB 0.02 -0.05 0.01 -0.04 2.12 2.06 1p0t11 VAL 20 HG13 0.01 0.04 0.01 -0.04 0.97 0.99 1p0t11 VAL 20 HG23 0.02 -0.01 0.05 -0.04 0.95 0.97 1p0t11 PRO 21 HA 0.01 0.04 0.48 -0.51 4.44 4.46 1p0t11 PRO 21 HB2 0.01 0.01 0.03 -0.04 2.28 2.29 1p0t11 PRO 21 HB3 0.01 -0.01 0.11 -0.04 2.02 2.09 1p0t11 PRO 21 HG2 0.00 0.03 0.08 -0.04 2.03 2.10 1p0t11 PRO 21 HG3 0.01 0.08 0.09 -0.04 2.03 2.16 1p0t11 PRO 21 HD2 0.01 0.07 0.19 -0.04 3.68 3.91 1p0t11 PRO 21 HD3 0.01 0.16 0.21 -0.04 3.65 3.99 1p0t11 ALA 22 H 0.01 0.13 0.16 -0.55 8.40 8.16 1p0t11 ALA 22 HA 0.01 -0.03 0.33 -0.75 4.34 3.90 1p0t11 ALA 22 HB3 0.01 0.09 0.11 -0.04 1.41 1.57 1p0t11 GLU 23 H 0.02 0.30 -0.23 -0.55 8.60 8.15 1p0t11 GLU 23 HA 0.03 -0.11 0.61 -0.75 4.29 4.06 1p0t11 GLU 23 HB2 0.02 0.06 -0.41 -0.04 2.09 1.73 1p0t11 GLU 23 HB3 0.04 0.07 -0.07 -0.04 1.99 1.99 1p0t11 GLU 23 HG2 0.05 -0.00 -0.39 -0.04 2.34 1.96 1p0t11 GLU 23 HG3 0.02 -0.12 -0.39 -0.04 2.34 1.81 1p0t11 CYS 24 H 0.04 0.50 0.23 -0.55 8.50 8.72 1p0t11 CYS 24 HA 0.08 0.20 0.87 -0.75 4.58 4.97 1p0t11 CYS 24 HB2 0.04 0.01 0.02 -0.04 2.97 2.99 1p0t11 CYS 24 HB3 0.06 0.01 0.06 -0.04 2.97 3.05 1p0t11 PHE 25 H 0.19 0.16 0.14 -0.55 8.34 8.28 1p0t11 PHE 25 HA 0.03 0.33 1.00 -0.75 4.62 5.22 1p0t11 PHE 25 HB2 0.01 -0.01 0.05 -0.04 3.15 3.16 1p0t11 PHE 25 HB3 0.01 -0.06 0.15 -0.04 3.06 3.12 1p0t11 PHE 25 HD2 0.02 -0.02 -0.13 -0.04 7.28 7.10 1p0t11 PHE 25 HE2 -0.01 0.01 -0.26 -0.04 7.38 7.09 1p0t11 PHE 25 HZ -0.02 0.03 -0.11 -0.04 7.32 7.18 1p0t11 ASP 26 H -0.19 0.45 0.15 -0.55 8.40 8.26 1p0t11 ASP 26 HA -0.13 0.06 0.51 -0.75 4.63 4.33 1p0t11 ASP 26 HB2 -0.07 0.09 -0.01 -0.04 2.71 2.68 1p0t11 ASP 26 HB3 -0.15 -0.10 0.10 -0.04 2.70 2.51 1p0t11 LEU 27 H -0.14 0.20 0.22 -0.55 8.37 8.11 1p0t11 LEU 27 HA -0.31 0.17 0.47 -0.75 4.35 3.92 1p0t11 LEU 27 HB2 -0.05 -0.04 0.12 -0.04 1.64 1.62 1p0t11 LEU 27 HB3 -0.04 0.05 0.07 -0.04 1.64 1.68 1p0t11 LEU 27 HG -0.01 0.09 0.04 -0.04 1.64 1.73 1p0t11 LEU 27 HD13 0.03 -0.00 0.03 -0.04 0.93 0.95 1p0t11 LEU 27 HD23 0.10 0.01 -0.01 -0.04 0.89 0.95 1p0t11 LEU 28 H -0.11 -0.02 -0.22 -0.55 8.37 7.47 1p0t11 LEU 28 HA -0.05 0.20 0.61 -0.75 4.35 4.36 1p0t11 LEU 28 HB2 -0.04 -0.00 0.04 -0.04 1.64 1.60 1p0t11 LEU 28 HB3 -0.05 -0.07 0.03 -0.04 1.64 1.51 1p0t11 LEU 28 HG -0.03 0.04 -0.23 -0.04 1.64 1.38 1p0t11 LEU 28 HD13 -0.02 0.01 0.04 -0.04 0.93 0.92 1p0t11 LEU 28 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.79 1p0t11 VAL 29 H -0.11 -0.05 -0.18 -0.55 8.24 7.35 1p0t11 VAL 29 HA -0.02 0.28 0.82 -0.75 4.13 4.45 1p0t11 VAL 29 HB 0.01 -0.07 -0.06 -0.04 2.12 1.96 1p0t11 VAL 29 HG13 0.12 0.03 0.01 -0.04 0.97 1.08 1p0t11 VAL 29 HG23 -0.02 -0.01 -0.11 -0.04 0.95 0.77 1p0t11 ARG 30 H -0.25 0.16 -0.24 -0.55 8.46 7.58 1p0t11 ARG 30 HA -0.44 0.04 0.26 -0.75 4.34 3.45 1p0t11 ARG 30 HB2 -0.06 0.15 0.04 -0.04 1.90 1.99 1p0t11 ARG 30 HB3 0.05 -0.02 0.14 -0.04 1.80 1.92 1p0t11 ARG 30 HG2 -0.06 -0.01 -0.45 -0.04 1.67 1.11 1p0t11 ARG 30 HG3 -0.01 -0.02 -0.13 -0.04 1.67 1.47 1p0t11 ARG 30 HD2 -0.05 -0.01 0.00 -0.04 3.22 3.12 1p0t11 ARG 30 HD3 -0.00 0.03 -0.02 -0.04 3.22 3.18 1p0t11 HIS 31 H -0.25 0.07 -0.11 -0.55 8.41 7.58 1p0t11 HIS 31 HA 0.10 0.24 0.77 -0.75 4.63 4.99 1p0t11 HIS 31 HB2 -0.06 -0.07 -0.23 -0.04 3.26 2.86 1p0t11 HIS 31 HB3 -0.01 -0.01 -0.14 -0.04 3.20 3.00 1p0t11 HIS 31 HD2 -0.01 0.03 -0.06 -0.04 6.97 6.88 1p0t11 HIS 31 HE1 0.02 -0.02 0.04 -0.04 7.75 7.75 1p0t11 CYS 32 H 0.36 0.24 0.14 -0.55 8.50 8.69 1p0t11 CYS 32 HA 0.21 0.27 0.95 -0.75 4.58 5.26 1p0t11 CYS 32 HB2 0.16 -0.02 0.15 -0.04 2.97 3.22 1p0t11 CYS 32 HB3 0.10 -0.01 -0.05 -0.04 2.97 2.97 1p0t11 VAL 33 H 0.06 0.70 0.26 -0.55 8.24 8.71 1p0t11 VAL 33 HA -0.00 0.20 0.91 -0.75 4.13 4.49 1p0t11 VAL 33 HB -0.02 0.02 0.02 -0.04 2.12 2.10 1p0t11 VAL 33 HG13 -0.04 -0.01 -0.29 -0.04 0.97 0.59 1p0t11 VAL 33 HG23 -0.01 -0.02 -0.16 -0.04 0.95 0.72 1p0t11 ALA 34 H -0.00 0.17 0.17 -0.55 8.40 8.19 1p0t11 ALA 34 HA 0.01 0.25 0.61 -0.75 4.34 4.45 1p0t11 ALA 34 HB3 -0.00 0.02 0.18 -0.04 1.41 1.57 1p0t11 CYS 35 H 0.02 0.31 0.03 -0.55 8.50 8.31 1p0t11 CYS 35 HA 0.01 0.03 0.33 -0.75 4.58 4.20 1p0t11 CYS 35 HB2 0.01 0.03 -0.03 -0.04 2.97 2.94 1p0t11 CYS 35 HB3 0.01 0.06 0.10 -0.04 2.97 3.10 1p0t11 GLY 36 H 0.00 0.01 -0.75 -0.55 8.43 7.15 1p0t11 GLY 36 HA2 0.00 0.09 0.38 -0.51 4.01 3.98 1p0t11 GLY 36 HA3 0.00 0.01 0.22 -0.51 4.01 3.73 1p0t11 LEU 37 H -0.00 0.51 -0.21 -0.55 8.37 8.12 1p0t11 LEU 37 HA -0.01 0.10 0.50 -0.75 4.35 4.19 1p0t11 LEU 37 HB2 -0.01 0.02 -0.01 -0.04 1.64 1.59 1p0t11 LEU 37 HB3 -0.01 -0.03 0.01 -0.04 1.64 1.57 1p0t11 LEU 37 HG -0.01 -0.04 0.01 -0.04 1.64 1.56 1p0t11 LEU 37 HD13 -0.02 -0.02 0.01 -0.04 0.93 0.86 1p0t11 LEU 37 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 1p0t11 LEU 38 H -0.00 0.22 -0.24 -0.55 8.37 7.80 1p0t11 LEU 38 HA -0.01 0.15 0.85 -0.75 4.35 4.59 1p0t11 LEU 38 HB2 0.00 0.00 0.05 -0.04 1.64 1.65 1p0t11 LEU 38 HB3 -0.00 0.00 -0.10 -0.04 1.64 1.49 1p0t11 LEU 38 HG -0.02 0.05 -0.10 -0.04 1.64 1.53 1p0t11 LEU 38 HD13 -0.01 -0.04 -0.27 -0.04 0.93 0.57 1p0t11 LEU 38 HD23 -0.02 -0.03 -0.09 -0.04 0.89 0.72 1p0t11 ARG 39 H -0.00 0.19 0.07 -0.55 8.46 8.16 1p0t11 ARG 39 HA 0.00 0.16 0.77 -0.75 4.34 4.52 1p0t11 ARG 39 HB2 -0.00 -0.02 0.16 -0.04 1.90 1.99 1p0t11 ARG 39 HB3 0.00 -0.02 -0.00 -0.04 1.80 1.74 1p0t11 ARG 39 HG2 -0.00 0.09 -0.16 -0.04 1.67 1.56 1p0t11 ARG 39 HG3 -0.00 0.03 -0.13 -0.04 1.67 1.53 1p0t11 ARG 39 HD2 -0.00 0.04 -0.03 -0.04 3.22 3.19 1p0t11 ARG 39 HD3 -0.00 -0.03 0.00 -0.04 3.22 3.15 1p0t11 THR 40 H 0.00 0.27 0.06 -0.55 8.28 8.07 1p0t11 THR 40 HA 0.00 0.27 0.99 -0.75 4.39 4.90 1p0t11 THR 40 HB 0.01 -0.05 -0.03 -0.04 4.32 4.20 1p0t11 THR 40 HG23 0.01 0.02 -0.26 -0.04 1.22 0.94 1p0t11 PRO 41 HA 0.00 0.15 0.38 -0.51 4.44 4.47 1p0t11 PRO 41 HB2 0.00 0.02 0.07 -0.04 2.28 2.34 1p0t11 PRO 41 HB3 0.00 0.03 0.04 -0.04 2.02 2.06 1p0t11 PRO 41 HG2 0.00 0.05 0.00 -0.04 2.03 2.04 1p0t11 PRO 41 HG3 0.00 0.03 -0.11 -0.04 2.03 1.91 1p0t11 PRO 41 HD2 0.00 0.10 0.14 -0.04 3.68 3.89 1p0t11 PRO 41 HD3 0.00 0.27 -0.03 -0.04 3.65 3.85