============================================================================= 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 4.236 36.500 -7.485 -99.200 -91.000 HIS 15 0.900 8.330 42.202 -12.041 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p0tA1 THR 17 HA -0.08 -0.04 0.19 -0.75 4.39 3.71 1p0tA1 THR 17 HB -0.06 0.05 -0.01 -0.04 4.32 4.27 1p0tA1 THR 17 HG23 -0.05 -0.02 0.02 -0.04 1.22 1.13 1p0tA1 PRO 18 HA -0.13 -0.03 0.37 -0.51 4.44 4.14 1p0tA1 PRO 18 HB2 -0.03 0.09 0.04 -0.04 2.28 2.35 1p0tA1 PRO 18 HB3 -0.05 -0.04 0.12 -0.04 2.02 2.01 1p0tA1 PRO 18 HG2 -0.03 0.04 -0.04 -0.04 2.03 1.96 1p0tA1 PRO 18 HG3 -0.03 -0.01 0.04 -0.04 2.03 1.98 1p0tA1 PRO 18 HD2 -0.06 0.06 0.14 -0.04 3.68 3.78 1p0tA1 PRO 18 HD3 -0.08 0.09 0.13 -0.04 3.65 3.76 1p0tA1 CYS 19 H 0.01 0.00 0.10 -0.55 8.50 8.06 1p0tA1 CYS 19 HA 0.01 0.20 0.69 -0.75 4.58 4.73 1p0tA1 CYS 19 HB2 0.06 0.27 -0.12 -0.04 2.97 3.14 1p0tA1 CYS 19 HB3 0.06 -0.13 0.03 -0.04 2.97 2.89 1p0tA1 VAL 20 H 0.03 0.04 0.09 -0.55 8.24 7.84 1p0tA1 VAL 20 HA 0.01 0.07 0.39 -0.75 4.13 3.85 1p0tA1 VAL 20 HB 0.02 -0.05 0.01 -0.04 2.12 2.06 1p0tA1 VAL 20 HG13 0.01 0.04 0.01 -0.04 0.97 0.99 1p0tA1 VAL 20 HG23 0.02 -0.01 0.05 -0.04 0.95 0.97 1p0tA1 PRO 21 HA 0.01 0.03 0.48 -0.51 4.44 4.46 1p0tA1 PRO 21 HB2 0.01 0.01 0.03 -0.04 2.28 2.29 1p0tA1 PRO 21 HB3 0.01 -0.01 0.11 -0.04 2.02 2.09 1p0tA1 PRO 21 HG2 0.00 0.03 0.08 -0.04 2.03 2.10 1p0tA1 PRO 21 HG3 0.01 0.08 0.09 -0.04 2.03 2.16 1p0tA1 PRO 21 HD2 0.01 0.07 0.19 -0.04 3.68 3.91 1p0tA1 PRO 21 HD3 0.01 0.16 0.21 -0.04 3.65 3.98 1p0tA1 ALA 22 H 0.01 0.12 0.16 -0.55 8.40 8.15 1p0tA1 ALA 22 HA 0.01 -0.03 0.34 -0.75 4.34 3.91 1p0tA1 ALA 22 HB3 0.01 0.09 0.15 -0.04 1.41 1.62 1p0tA1 GLU 23 H 0.02 0.34 -0.21 -0.55 8.60 8.20 1p0tA1 GLU 23 HA 0.03 -0.10 0.60 -0.75 4.29 4.06 1p0tA1 GLU 23 HB2 0.02 0.06 -0.39 -0.04 2.09 1.75 1p0tA1 GLU 23 HB3 0.04 0.06 -0.07 -0.04 1.99 1.98 1p0tA1 GLU 23 HG2 0.05 -0.00 -0.39 -0.04 2.34 1.96 1p0tA1 GLU 23 HG3 0.02 -0.12 -0.39 -0.04 2.34 1.81 1p0tA1 CYS 24 H 0.04 0.54 0.23 -0.55 8.50 8.76 1p0tA1 CYS 24 HA 0.08 0.20 0.89 -0.75 4.58 5.00 1p0tA1 CYS 24 HB2 0.04 0.01 0.02 -0.04 2.97 3.00 1p0tA1 CYS 24 HB3 0.06 0.01 0.06 -0.04 2.97 3.06 1p0tA1 PHE 25 H 0.19 0.15 0.14 -0.55 8.34 8.28 1p0tA1 PHE 25 HA 0.03 0.33 0.99 -0.75 4.62 5.22 1p0tA1 PHE 25 HB2 0.01 -0.01 0.05 -0.04 3.15 3.16 1p0tA1 PHE 25 HB3 0.01 -0.06 0.15 -0.04 3.06 3.12 1p0tA1 PHE 25 HD2 0.02 -0.02 -0.13 -0.04 7.28 7.10 1p0tA1 PHE 25 HE2 -0.01 0.02 -0.26 -0.04 7.38 7.09 1p0tA1 PHE 25 HZ -0.02 0.03 -0.11 -0.04 7.32 7.19 1p0tA1 ASP 26 H -0.18 0.46 0.15 -0.55 8.40 8.28 1p0tA1 ASP 26 HA -0.13 0.07 0.51 -0.75 4.63 4.32 1p0tA1 ASP 26 HB2 -0.07 0.09 -0.01 -0.04 2.71 2.67 1p0tA1 ASP 26 HB3 -0.15 -0.11 0.10 -0.04 2.70 2.50 1p0tA1 LEU 27 H -0.15 0.21 0.22 -0.55 8.37 8.10 1p0tA1 LEU 27 HA -0.32 0.16 0.47 -0.75 4.35 3.90 1p0tA1 LEU 27 HB2 -0.06 -0.04 0.12 -0.04 1.64 1.62 1p0tA1 LEU 27 HB3 -0.04 0.05 0.06 -0.04 1.64 1.67 1p0tA1 LEU 27 HG -0.02 0.09 0.05 -0.04 1.64 1.72 1p0tA1 LEU 27 HD13 0.03 -0.00 0.03 -0.04 0.93 0.94 1p0tA1 LEU 27 HD23 0.09 0.01 -0.01 -0.04 0.89 0.94 1p0tA1 LEU 28 H -0.11 -0.02 -0.21 -0.55 8.37 7.48 1p0tA1 LEU 28 HA -0.05 0.20 0.60 -0.75 4.35 4.34 1p0tA1 LEU 28 HB2 -0.04 -0.00 0.04 -0.04 1.64 1.60 1p0tA1 LEU 28 HB3 -0.05 -0.07 0.03 -0.04 1.64 1.50 1p0tA1 LEU 28 HG -0.03 0.04 -0.24 -0.04 1.64 1.38 1p0tA1 LEU 28 HD13 -0.02 0.01 0.04 -0.04 0.93 0.92 1p0tA1 LEU 28 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.78 1p0tA1 VAL 29 H -0.12 -0.04 -0.19 -0.55 8.24 7.34 1p0tA1 VAL 29 HA -0.02 0.28 0.84 -0.75 4.13 4.48 1p0tA1 VAL 29 HB 0.01 -0.07 -0.06 -0.04 2.12 1.95 1p0tA1 VAL 29 HG13 0.12 0.02 0.01 -0.04 0.97 1.08 1p0tA1 VAL 29 HG23 -0.02 -0.01 -0.11 -0.04 0.95 0.76 1p0tA1 ARG 30 H -0.25 0.17 -0.23 -0.55 8.46 7.59 1p0tA1 ARG 30 HA -0.45 0.04 0.27 -0.75 4.34 3.45 1p0tA1 ARG 30 HB2 -0.05 0.15 0.02 -0.04 1.90 1.98 1p0tA1 ARG 30 HB3 0.05 -0.03 0.14 -0.04 1.80 1.92 1p0tA1 ARG 30 HG2 -0.06 -0.01 -0.44 -0.04 1.67 1.12 1p0tA1 ARG 30 HG3 -0.01 -0.02 -0.12 -0.04 1.67 1.48 1p0tA1 ARG 30 HD2 -0.06 -0.00 0.01 -0.04 3.22 3.13 1p0tA1 ARG 30 HD3 -0.00 0.03 -0.02 -0.04 3.22 3.18 1p0tA1 HIS 31 H -0.24 0.07 -0.10 -0.55 8.41 7.59 1p0tA1 HIS 31 HA 0.11 0.24 0.78 -0.75 4.63 5.00 1p0tA1 HIS 31 HB2 -0.05 -0.07 -0.24 -0.04 3.26 2.86 1p0tA1 HIS 31 HB3 -0.01 -0.01 -0.14 -0.04 3.20 3.00 1p0tA1 HIS 31 HD2 -0.01 0.02 -0.06 -0.04 6.97 6.88 1p0tA1 HIS 31 HE1 0.02 -0.02 0.04 -0.04 7.75 7.75 1p0tA1 CYS 32 H 0.36 0.24 0.14 -0.55 8.50 8.69 1p0tA1 CYS 32 HA 0.21 0.27 0.94 -0.75 4.58 5.25 1p0tA1 CYS 32 HB2 0.16 -0.02 0.15 -0.04 2.97 3.22 1p0tA1 CYS 32 HB3 0.11 -0.02 -0.05 -0.04 2.97 2.97 1p0tA1 VAL 33 H 0.06 0.72 0.26 -0.55 8.24 8.74 1p0tA1 VAL 33 HA -0.00 0.21 0.90 -0.75 4.13 4.48 1p0tA1 VAL 33 HB -0.02 0.01 0.02 -0.04 2.12 2.10 1p0tA1 VAL 33 HG13 -0.04 -0.01 -0.28 -0.04 0.97 0.60 1p0tA1 VAL 33 HG23 -0.01 -0.02 -0.17 -0.04 0.95 0.71 1p0tA1 ALA 34 H -0.00 0.17 0.17 -0.55 8.40 8.19 1p0tA1 ALA 34 HA 0.01 0.25 0.60 -0.75 4.34 4.45 1p0tA1 ALA 34 HB3 -0.00 0.02 0.18 -0.04 1.41 1.57 1p0tA1 CYS 35 H 0.02 0.30 0.00 -0.55 8.50 8.27 1p0tA1 CYS 35 HA 0.01 0.03 0.33 -0.75 4.58 4.20 1p0tA1 CYS 35 HB2 0.01 0.03 -0.03 -0.04 2.97 2.94 1p0tA1 CYS 35 HB3 0.01 0.06 0.10 -0.04 2.97 3.10 1p0tA1 GLY 36 H 0.00 0.00 -0.78 -0.55 8.43 7.11 1p0tA1 GLY 36 HA2 0.00 0.09 0.36 -0.51 4.01 3.95 1p0tA1 GLY 36 HA3 0.00 0.00 0.22 -0.51 4.01 3.73 1p0tA1 LEU 37 H -0.00 0.53 -0.22 -0.55 8.37 8.14 1p0tA1 LEU 37 HA -0.01 0.10 0.49 -0.75 4.35 4.17 1p0tA1 LEU 37 HB2 -0.01 0.02 -0.02 -0.04 1.64 1.59 1p0tA1 LEU 37 HB3 -0.01 -0.03 0.01 -0.04 1.64 1.57 1p0tA1 LEU 37 HG -0.01 -0.05 0.01 -0.04 1.64 1.56 1p0tA1 LEU 37 HD13 -0.02 -0.02 0.01 -0.04 0.93 0.86 1p0tA1 LEU 37 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 1p0tA1 LEU 38 H -0.00 0.23 -0.25 -0.55 8.37 7.80 1p0tA1 LEU 38 HA -0.01 0.15 0.87 -0.75 4.35 4.61 1p0tA1 LEU 38 HB2 0.00 0.00 0.05 -0.04 1.64 1.65 1p0tA1 LEU 38 HB3 -0.00 -0.00 -0.10 -0.04 1.64 1.50 1p0tA1 LEU 38 HG -0.02 0.05 -0.11 -0.04 1.64 1.53 1p0tA1 LEU 38 HD13 -0.01 -0.05 -0.28 -0.04 0.93 0.55 1p0tA1 LEU 38 HD23 -0.02 -0.03 -0.09 -0.04 0.89 0.71 1p0tA1 ARG 39 H -0.00 0.19 0.07 -0.55 8.46 8.16 1p0tA1 ARG 39 HA 0.00 0.16 0.77 -0.75 4.34 4.52 1p0tA1 ARG 39 HB2 -0.00 -0.02 0.15 -0.04 1.90 1.99 1p0tA1 ARG 39 HB3 0.00 -0.02 -0.00 -0.04 1.80 1.74 1p0tA1 ARG 39 HG2 -0.00 0.09 -0.15 -0.04 1.67 1.56 1p0tA1 ARG 39 HG3 -0.00 0.03 -0.13 -0.04 1.67 1.53 1p0tA1 ARG 39 HD2 -0.00 0.04 -0.03 -0.04 3.22 3.19 1p0tA1 ARG 39 HD3 -0.00 -0.03 0.00 -0.04 3.22 3.15 1p0tA1 THR 40 H 0.00 0.27 0.06 -0.55 8.28 8.07 1p0tA1 THR 40 HA 0.00 0.28 1.02 -0.75 4.39 4.94 1p0tA1 THR 40 HB 0.01 -0.05 -0.03 -0.04 4.32 4.20 1p0tA1 THR 40 HG23 0.01 0.02 -0.26 -0.04 1.22 0.94 1p0tA1 PRO 41 HA 0.00 0.16 0.39 -0.51 4.44 4.48 1p0tA1 PRO 41 HB2 0.00 0.02 0.07 -0.04 2.28 2.34 1p0tA1 PRO 41 HB3 0.00 0.03 0.04 -0.04 2.02 2.06 1p0tA1 PRO 41 HG2 0.00 0.05 0.00 -0.04 2.03 2.04 1p0tA1 PRO 41 HG3 0.00 0.03 -0.12 -0.04 2.03 1.91 1p0tA1 PRO 41 HD2 0.00 0.10 0.14 -0.04 3.68 3.89 1p0tA1 PRO 41 HD3 0.00 0.27 -0.04 -0.04 3.65 3.85