============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 12 1.000 -0.087 -9.928 -3.971 -99.200 -91.000 PHE 21 1.000 -0.219 -3.369 2.640 -99.200 -91.000 HIS 26 0.900 -4.734 -7.222 5.385 -99.200 -91.000 HIS 30 0.900 -1.364 2.076 2.304 -99.200 -91.000 HIS 34 0.900 -1.205 5.681 -1.439 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p7aA17 GLY 1 HA2 0.03 -0.20 -0.07 -0.51 4.01 3.25 1p7aA17 GLY 1 HA3 0.02 -0.17 -0.46 -0.51 4.01 2.89 1p7aA17 SER 2 H 0.03 0.01 -0.03 -0.55 8.46 7.92 1p7aA17 SER 2 HA 0.02 -0.08 0.23 -0.75 4.49 3.92 1p7aA17 SER 2 HB2 0.02 0.22 0.11 -0.04 3.95 4.26 1p7aA17 SER 2 HB3 0.03 -0.03 0.04 -0.04 3.93 3.94 1p7aA17 THR 3 H 0.01 -0.01 -0.29 -0.55 8.28 7.43 1p7aA17 THR 3 HA 0.00 0.18 0.45 -0.75 4.39 4.27 1p7aA17 THR 3 HB -0.00 0.20 -0.01 -0.04 4.32 4.46 1p7aA17 THR 3 HG23 0.00 -0.01 0.01 -0.04 1.22 1.19 1p7aA17 ARG 4 H 0.00 -0.16 -0.40 -0.55 8.46 7.34 1p7aA17 ARG 4 HA -0.01 0.10 0.35 -0.75 4.34 4.03 1p7aA17 ARG 4 HB2 -0.00 0.14 -0.09 -0.04 1.90 1.90 1p7aA17 ARG 4 HB3 -0.01 -0.06 0.04 -0.04 1.80 1.73 1p7aA17 ARG 4 HG2 -0.00 0.05 -0.19 -0.04 1.67 1.48 1p7aA17 ARG 4 HG3 -0.00 -0.02 -0.07 -0.04 1.67 1.54 1p7aA17 ARG 4 HD2 -0.02 -0.05 -0.03 -0.04 3.22 3.08 1p7aA17 ARG 4 HD3 -0.02 0.02 -0.02 -0.04 3.22 3.16 1p7aA17 GLY 5 H -0.01 0.30 -0.25 -0.55 8.43 7.92 1p7aA17 GLY 5 HA2 -0.01 0.03 0.17 -0.51 4.01 3.69 1p7aA17 GLY 5 HA3 -0.01 0.08 0.43 -0.51 4.01 4.00 1p7aA17 SER 6 H -0.01 0.18 -0.05 -0.55 8.46 8.04 1p7aA17 SER 6 HA -0.01 0.12 0.42 -0.75 4.49 4.26 1p7aA17 SER 6 HB2 -0.01 0.05 0.05 -0.04 3.95 4.00 1p7aA17 SER 6 HB3 -0.01 0.02 0.07 -0.04 3.93 3.97 1p7aA17 THR 7 H -0.01 0.09 -0.25 -0.55 8.28 7.56 1p7aA17 THR 7 HA -0.01 0.17 0.72 -0.75 4.39 4.51 1p7aA17 THR 7 HB -0.00 0.01 0.03 -0.04 4.32 4.32 1p7aA17 THR 7 HG23 -0.00 0.02 -0.03 -0.04 1.22 1.17 1p7aA17 GLY 8 H -0.02 0.24 0.06 -0.55 8.43 8.17 1p7aA17 GLY 8 HA2 -0.00 0.03 0.23 -0.51 4.01 3.75 1p7aA17 GLY 8 HA3 -0.01 0.01 0.88 -0.51 4.01 4.38 1p7aA17 ILE 9 H -0.03 -0.01 0.13 -0.55 8.25 7.80 1p7aA17 ILE 9 HA -0.03 0.16 0.57 -0.75 4.18 4.13 1p7aA17 ILE 9 HB -0.05 -0.05 -0.08 -0.04 1.89 1.67 1p7aA17 ILE 9 HG12 -0.03 0.06 0.08 -0.04 1.49 1.56 1p7aA17 ILE 9 HG13 -0.03 -0.15 0.15 -0.04 1.21 1.14 1p7aA17 ILE 9 HG23 -0.03 -0.06 0.05 -0.04 0.93 0.85 1p7aA17 ILE 9 HD13 -0.04 -0.01 0.07 -0.04 0.88 0.85 1p7aA17 LYS 10 H -0.03 0.07 0.07 -0.55 8.42 7.97 1p7aA17 LYS 10 HA -0.04 0.03 0.34 -0.75 4.32 3.90 1p7aA17 LYS 10 HB2 -0.02 0.02 -0.49 -0.04 1.87 1.34 1p7aA17 LYS 10 HB3 0.04 0.17 -0.07 -0.04 1.79 1.89 1p7aA17 LYS 10 HG2 0.04 -0.05 -0.39 -0.04 1.46 1.01 1p7aA17 LYS 10 HG3 -0.01 0.02 -0.03 -0.04 1.46 1.39 1p7aA17 LYS 10 HD2 -0.06 -0.02 -0.38 -0.04 1.69 1.19 1p7aA17 LYS 10 HD3 -0.02 -0.06 -0.25 -0.04 1.68 1.31 1p7aA17 LYS 10 HE2 -0.03 0.02 -0.07 -0.04 2.99 2.87 1p7aA17 LYS 10 HE3 -0.05 0.00 -0.12 -0.04 2.99 2.79 1p7aA17 PRO 11 HA -0.21 0.11 0.39 -0.51 4.44 4.22 1p7aA17 PRO 11 HB2 -0.95 0.02 0.01 -0.04 2.28 1.31 1p7aA17 PRO 11 HB3 -0.30 0.02 0.12 -0.04 2.02 1.81 1p7aA17 PRO 11 HG2 -0.38 0.08 0.08 -0.04 2.03 1.78 1p7aA17 PRO 11 HG3 -0.20 0.03 0.11 -0.04 2.03 1.94 1p7aA17 PRO 11 HD2 -0.05 0.08 0.24 -0.04 3.68 3.92 1p7aA17 PRO 11 HD3 -0.10 0.10 0.16 -0.04 3.65 3.77 1p7aA17 PHE 12 H 0.00 0.21 -0.41 -0.55 8.34 7.58 1p7aA17 PHE 12 HA 0.07 0.20 0.87 -0.75 4.62 5.01 1p7aA17 PHE 12 HB2 0.14 0.10 -0.16 -0.04 3.15 3.19 1p7aA17 PHE 12 HB3 0.11 -0.06 -0.12 -0.04 3.06 2.96 1p7aA17 PHE 12 HD2 0.05 0.07 -0.31 -0.04 7.28 7.06 1p7aA17 PHE 12 HE2 0.02 0.06 0.01 -0.04 7.38 7.43 1p7aA17 PHE 12 HZ 0.02 0.02 -0.00 -0.04 7.32 7.32 1p7aA17 GLN 13 H 0.16 0.23 -0.03 -0.55 8.47 8.29 1p7aA17 GLN 13 HA 0.21 0.09 1.05 -0.75 4.36 4.96 1p7aA17 GLN 13 HB2 0.06 0.05 -0.03 -0.04 2.15 2.19 1p7aA17 GLN 13 HB3 0.08 -0.08 -0.17 -0.04 2.02 1.80 1p7aA17 GLN 13 HG2 0.01 0.05 0.14 -0.04 2.40 2.56 1p7aA17 GLN 13 HG3 0.01 0.57 -0.04 -0.04 2.39 2.89 1p7aA17 GLN 13 HE21 -0.04 0.01 -0.05 -0.04 6.97 6.85 1p7aA17 GLN 13 HE22 -0.02 -0.03 0.13 -0.04 7.69 7.73 1p7aA17 CYS 14 H 0.20 0.82 0.19 -0.55 8.50 9.16 1p7aA17 CYS 14 HA 0.21 0.21 0.50 -0.75 4.58 4.74 1p7aA17 CYS 14 HB2 0.46 0.13 0.07 -0.04 2.97 3.59 1p7aA17 CYS 14 HB3 0.20 -0.38 0.26 -0.04 2.97 3.01 1p7aA17 PRO 15 HA 0.03 0.19 0.12 -0.51 4.44 4.26 1p7aA17 PRO 15 HB2 -0.01 0.07 0.04 -0.04 2.28 2.34 1p7aA17 PRO 15 HB3 0.02 0.07 0.06 -0.04 2.02 2.12 1p7aA17 PRO 15 HG2 -0.05 0.03 -0.01 -0.04 2.03 1.95 1p7aA17 PRO 15 HG3 0.01 0.05 0.05 -0.04 2.03 2.10 1p7aA17 PRO 15 HD2 0.04 -0.00 0.21 -0.04 3.68 3.88 1p7aA17 PRO 15 HD3 0.08 0.34 0.26 -0.04 3.65 4.29 1p7aA17 ASP 16 H -0.01 -0.22 -0.57 -0.55 8.40 7.06 1p7aA17 ASP 16 HA -0.03 0.35 0.94 -0.75 4.63 5.14 1p7aA17 ASP 16 HB2 -0.26 0.04 -0.07 -0.04 2.71 2.37 1p7aA17 ASP 16 HB3 -0.38 -0.11 0.00 -0.04 2.70 2.17 1p7aA17 CYS 17 H 0.10 -0.15 0.01 -0.55 8.50 7.91 1p7aA17 CYS 17 HA 0.09 0.28 0.73 -0.75 4.58 4.92 1p7aA17 CYS 17 HB2 0.17 -0.22 0.05 -0.04 2.97 2.93 1p7aA17 CYS 17 HB3 0.10 0.07 -0.02 -0.04 2.97 3.07 1p7aA17 ASP 18 H 0.07 0.16 0.12 -0.55 8.40 8.20 1p7aA17 ASP 18 HA 0.03 -0.12 0.29 -0.75 4.63 4.07 1p7aA17 ASP 18 HB2 0.01 -0.18 0.06 -0.04 2.71 2.55 1p7aA17 ASP 18 HB3 0.02 0.17 -0.34 -0.04 2.70 2.51 1p7aA17 ARG 19 H 0.06 -0.14 -0.05 -0.55 8.46 7.77 1p7aA17 ARG 19 HA -0.13 0.16 0.48 -0.75 4.34 4.09 1p7aA17 ARG 19 HB2 -0.01 -0.10 0.10 -0.04 1.90 1.85 1p7aA17 ARG 19 HB3 -0.24 0.05 -0.05 -0.04 1.80 1.52 1p7aA17 ARG 19 HG2 -0.25 0.03 0.06 -0.04 1.67 1.47 1p7aA17 ARG 19 HG3 -0.11 0.06 -0.01 -0.04 1.67 1.57 1p7aA17 ARG 19 HD2 -0.13 0.05 -0.00 -0.04 3.22 3.09 1p7aA17 ARG 19 HD3 -0.24 -0.05 -0.01 -0.04 3.22 2.89 1p7aA17 SER 20 H -0.46 0.19 0.21 -0.55 8.46 7.85 1p7aA17 SER 20 HA -0.09 0.19 1.06 -0.75 4.49 4.90 1p7aA17 SER 20 HB2 -0.15 -0.07 -0.13 -0.04 3.95 3.56 1p7aA17 SER 20 HB3 -0.07 0.40 -0.10 -0.04 3.93 4.12 1p7aA17 PHE 21 H 0.15 0.69 0.25 -0.55 8.34 8.87 1p7aA17 PHE 21 HA 0.08 0.09 0.80 -0.75 4.62 4.84 1p7aA17 PHE 21 HB2 0.16 0.12 -0.03 -0.04 3.15 3.35 1p7aA17 PHE 21 HB3 0.15 -0.14 0.06 -0.04 3.06 3.09 1p7aA17 PHE 21 HD2 0.15 0.04 -0.16 -0.04 7.28 7.26 1p7aA17 PHE 21 HE2 0.02 -0.03 -0.14 -0.04 7.38 7.19 1p7aA17 PHE 21 HZ -0.31 0.00 -0.07 -0.04 7.32 6.89 1p7aA17 SER 22 H 0.16 0.17 0.17 -0.55 8.46 8.41 1p7aA17 SER 22 HA 0.14 0.14 0.70 -0.75 4.49 4.71 1p7aA17 SER 22 HB2 0.04 0.02 0.02 -0.04 3.95 3.99 1p7aA17 SER 22 HB3 0.05 0.05 0.14 -0.04 3.93 4.12 1p7aA17 ARG 23 H 0.19 0.06 -0.02 -0.55 8.46 8.13 1p7aA17 ARG 23 HA 0.11 0.27 0.93 -0.75 4.34 4.90 1p7aA17 ARG 23 HB2 -0.07 -0.08 0.14 -0.04 1.90 1.85 1p7aA17 ARG 23 HB3 -0.04 -0.02 0.09 -0.04 1.80 1.79 1p7aA17 ARG 23 HG2 0.03 0.18 -0.15 -0.04 1.67 1.70 1p7aA17 ARG 23 HG3 -0.06 -0.04 -0.13 -0.04 1.67 1.39 1p7aA17 ARG 23 HD2 -0.02 0.07 -0.00 -0.04 3.22 3.23 1p7aA17 ARG 23 HD3 -0.09 0.04 -0.01 -0.04 3.22 3.12 1p7aA17 SER 24 H -0.67 0.30 0.11 -0.55 8.46 7.65 1p7aA17 SER 24 HA -0.40 0.13 0.34 -0.75 4.49 3.81 1p7aA17 SER 24 HB2 -1.37 0.05 0.12 -0.04 3.95 2.71 1p7aA17 SER 24 HB3 -0.42 0.05 -0.03 -0.04 3.93 3.49 1p7aA17 ASP 25 H -0.15 0.05 -0.37 -0.55 8.40 7.38 1p7aA17 ASP 25 HA -0.08 0.14 0.39 -0.75 4.63 4.33 1p7aA17 ASP 25 HB2 -0.03 0.09 0.06 -0.04 2.71 2.79 1p7aA17 ASP 25 HB3 -0.04 -0.05 0.08 -0.04 2.70 2.65 1p7aA17 HIS 26 H 0.08 0.10 -0.22 -0.55 8.41 7.83 1p7aA17 HIS 26 HA -0.09 0.09 0.35 -0.75 4.63 4.23 1p7aA17 HIS 26 HB2 0.08 -0.01 0.20 -0.04 3.26 3.49 1p7aA17 HIS 26 HB3 0.17 0.05 0.01 -0.04 3.20 3.39 1p7aA17 HIS 26 HD2 0.00 -0.05 -0.06 -0.04 6.97 6.82 1p7aA17 HIS 26 HE1 0.07 0.04 0.02 -0.04 7.75 7.83 1p7aA17 LEU 27 H -0.17 0.27 -0.35 -0.55 8.37 7.57 1p7aA17 LEU 27 HA -1.29 0.03 0.27 -0.75 4.35 2.60 1p7aA17 LEU 27 HB2 -0.04 0.00 -0.02 -0.04 1.64 1.54 1p7aA17 LEU 27 HB3 -0.15 0.18 0.13 -0.04 1.64 1.76 1p7aA17 LEU 27 HG -0.00 0.02 -0.21 -0.04 1.64 1.41 1p7aA17 LEU 27 HD13 0.10 -0.04 -0.21 -0.04 0.93 0.75 1p7aA17 LEU 27 HD23 0.22 -0.01 -0.37 -0.04 0.89 0.69 1p7aA17 ALA 28 H -0.16 0.68 -0.05 -0.55 8.40 8.32 1p7aA17 ALA 28 HA -0.09 0.01 0.33 -0.75 4.34 3.83 1p7aA17 ALA 28 HB3 -0.08 0.04 0.07 -0.04 1.41 1.40 1p7aA17 LEU 29 H -0.14 0.46 -0.34 -0.55 8.37 7.80 1p7aA17 LEU 29 HA -0.08 0.02 0.36 -0.75 4.35 3.90 1p7aA17 LEU 29 HB2 -0.18 0.17 0.17 -0.04 1.64 1.75 1p7aA17 LEU 29 HB3 -0.12 -0.03 0.04 -0.04 1.64 1.49 1p7aA17 LEU 29 HG -0.08 0.31 0.04 -0.04 1.64 1.86 1p7aA17 LEU 29 HD13 -0.15 -0.05 -0.07 -0.04 0.93 0.62 1p7aA17 LEU 29 HD23 -0.06 -0.01 0.01 -0.04 0.89 0.79 1p7aA17 HIS 30 H -0.17 0.46 -0.25 -0.55 8.41 7.91 1p7aA17 HIS 30 HA -0.06 0.07 0.53 -0.75 4.63 4.42 1p7aA17 HIS 30 HB2 0.03 -0.03 0.07 -0.04 3.26 3.29 1p7aA17 HIS 30 HB3 -0.37 0.17 0.16 -0.04 3.20 3.12 1p7aA17 HIS 30 HD2 0.21 -0.01 -0.11 -0.04 6.97 7.02 1p7aA17 HIS 30 HE1 0.07 0.03 -0.03 -0.04 7.75 7.77 1p7aA17 ARG 31 H -0.11 0.63 -0.01 -0.55 8.46 8.43 1p7aA17 ARG 31 HA -0.01 0.03 0.43 -0.75 4.34 4.04 1p7aA17 ARG 31 HB2 -0.04 0.03 0.04 -0.04 1.90 1.89 1p7aA17 ARG 31 HB3 0.02 -0.02 0.07 -0.04 1.80 1.83 1p7aA17 ARG 31 HG2 0.15 -0.08 -0.02 -0.04 1.67 1.68 1p7aA17 ARG 31 HG3 0.06 0.17 -0.10 -0.04 1.67 1.76 1p7aA17 ARG 31 HD2 0.07 -0.03 -0.03 -0.04 3.22 3.18 1p7aA17 ARG 31 HD3 0.00 0.00 -0.11 -0.04 3.22 3.08 1p7aA17 LYS 32 H -0.11 0.38 -0.61 -0.55 8.42 7.53 1p7aA17 LYS 32 HA -0.05 0.03 0.37 -0.75 4.32 3.92 1p7aA17 LYS 32 HB2 -0.08 0.26 0.12 -0.04 1.87 2.13 1p7aA17 LYS 32 HB3 -0.06 -0.01 -0.03 -0.04 1.79 1.64 1p7aA17 LYS 32 HG2 -0.05 -0.03 0.00 -0.04 1.46 1.34 1p7aA17 LYS 32 HG3 -0.04 -0.04 0.04 -0.04 1.46 1.38 1p7aA17 LYS 32 HD2 -0.04 -0.05 -0.05 -0.04 1.69 1.51 1p7aA17 LYS 32 HD3 -0.06 0.39 -0.01 -0.04 1.68 1.96 1p7aA17 LYS 32 HE2 -0.05 -0.03 -0.22 -0.04 2.99 2.65 1p7aA17 LYS 32 HE3 -0.04 -0.02 -0.05 -0.04 2.99 2.84 1p7aA17 ARG 33 H -0.20 0.39 -0.39 -0.55 8.46 7.71 1p7aA17 ARG 33 HA -0.11 0.12 0.36 -0.75 4.34 3.95 1p7aA17 ARG 33 HB2 -0.34 0.23 0.13 -0.04 1.90 1.88 1p7aA17 ARG 33 HB3 -0.23 -0.03 0.02 -0.04 1.80 1.52 1p7aA17 ARG 33 HG2 -0.09 0.02 0.05 -0.04 1.67 1.61 1p7aA17 ARG 33 HG3 -0.10 -0.00 0.04 -0.04 1.67 1.56 1p7aA17 ARG 33 HD2 -0.03 -0.03 0.04 -0.04 3.22 3.15 1p7aA17 ARG 33 HD3 -0.06 0.03 0.07 -0.04 3.22 3.22 1p7aA17 HIS 34 H -0.13 0.37 -0.64 -0.55 8.41 7.47 1p7aA17 HIS 34 HA -0.06 0.08 0.44 -0.75 4.63 4.34 1p7aA17 HIS 34 HB2 -0.10 0.26 0.15 -0.04 3.26 3.54 1p7aA17 HIS 34 HB3 -0.05 -0.02 0.09 -0.04 3.20 3.17 1p7aA17 HIS 34 HD2 -0.31 -0.05 0.00 -0.04 6.97 6.57 1p7aA17 HIS 34 HE1 0.06 0.02 -0.08 -0.04 7.75 7.71 1p7aA17 MET 35 H -0.02 0.33 -0.52 -0.55 8.47 7.71 1p7aA17 MET 35 HA 0.01 0.13 0.74 -0.75 4.52 4.64 1p7aA17 MET 35 HB2 -0.02 0.13 0.04 -0.04 2.15 2.26 1p7aA17 MET 35 HB3 -0.01 -0.06 0.12 -0.04 2.03 2.04 1p7aA17 MET 35 HG2 -0.00 -0.05 -0.04 -0.04 2.63 2.50 1p7aA17 MET 35 HG3 0.01 0.02 -0.09 -0.04 2.56 2.46 1p7aA17 MET 35 HE3 -0.02 -0.02 -0.01 -0.04 2.10 2.02 1p7aA17 LEU 36 H -0.04 0.16 -0.57 -0.55 8.37 7.38 1p7aA17 LEU 36 HA -0.02 0.15 0.72 -0.75 4.35 4.45 1p7aA17 LEU 36 HB2 -0.04 -0.02 0.19 -0.04 1.64 1.72 1p7aA17 LEU 36 HB3 -0.02 -0.02 0.12 -0.04 1.64 1.68 1p7aA17 LEU 36 HG -0.02 -0.10 -0.74 -0.04 1.64 0.74 1p7aA17 LEU 36 HD13 -0.04 0.02 -0.06 -0.04 0.93 0.81 1p7aA17 LEU 36 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 1p7aA17 VAL 37 H -0.01 0.10 -0.25 -0.55 8.24 7.53 1p7aA17 VAL 37 HA -0.04 0.22 0.51 -0.75 4.13 4.07 1p7aA17 VAL 37 HB 0.00 -0.03 0.06 -0.04 2.12 2.11 1p7aA17 VAL 37 HG13 0.01 0.12 0.00 -0.04 0.97 1.06 1p7aA17 VAL 37 HG23 0.01 0.00 -0.00 -0.04 0.95 0.92