============================================================================= 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 0.124 -9.817 -3.931 -99.200 -91.000 PHE 21 1.000 -0.056 -3.287 2.558 -99.200 -91.000 HIS 26 0.900 -5.269 -7.365 5.025 -99.200 -91.000 HIS 30 0.900 -1.353 2.157 2.319 -99.200 -91.000 HIS 34 0.900 -1.345 5.724 -1.589 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p7aA9 GLY 1 HA2 0.00 -0.03 0.20 -0.51 4.01 3.67 1p7aA9 GLY 1 HA3 0.00 -0.09 0.14 -0.51 4.01 3.56 1p7aA9 SER 2 H 0.01 0.06 0.08 -0.55 8.46 8.07 1p7aA9 SER 2 HA 0.01 0.11 0.38 -0.75 4.49 4.23 1p7aA9 SER 2 HB2 0.02 0.00 -0.01 -0.04 3.95 3.92 1p7aA9 SER 2 HB3 0.01 -0.05 0.21 -0.04 3.93 4.06 1p7aA9 THR 3 H 0.02 0.02 -0.04 -0.55 8.28 7.73 1p7aA9 THR 3 HA 0.02 -0.18 0.30 -0.75 4.39 3.78 1p7aA9 THR 3 HB 0.01 0.29 0.33 -0.04 4.32 4.91 1p7aA9 THR 3 HG23 0.00 -0.03 -0.14 -0.04 1.22 1.02 1p7aA9 ARG 4 H 0.01 -0.02 -0.05 -0.55 8.46 7.86 1p7aA9 ARG 4 HA 0.01 0.25 0.60 -0.75 4.34 4.44 1p7aA9 ARG 4 HB2 0.01 -0.05 0.06 -0.04 1.90 1.88 1p7aA9 ARG 4 HB3 0.01 0.06 0.03 -0.04 1.80 1.86 1p7aA9 ARG 4 HG2 0.02 -0.14 -0.17 -0.04 1.67 1.34 1p7aA9 ARG 4 HG3 0.02 0.09 -0.08 -0.04 1.67 1.66 1p7aA9 ARG 4 HD2 0.03 0.33 0.00 -0.04 3.22 3.53 1p7aA9 ARG 4 HD3 0.03 -0.04 0.02 -0.04 3.22 3.18 1p7aA9 GLY 5 H 0.01 -0.13 0.13 -0.55 8.43 7.89 1p7aA9 GLY 5 HA2 0.00 0.08 0.21 -0.51 4.01 3.78 1p7aA9 GLY 5 HA3 0.00 0.14 0.53 -0.51 4.01 4.17 1p7aA9 SER 6 H 0.00 -0.11 0.11 -0.55 8.46 7.92 1p7aA9 SER 6 HA -0.01 0.21 0.77 -0.75 4.49 4.71 1p7aA9 SER 6 HB2 -0.01 0.19 0.20 -0.04 3.95 4.29 1p7aA9 SER 6 HB3 -0.01 0.00 0.16 -0.04 3.93 4.04 1p7aA9 THR 7 H -0.03 0.20 0.10 -0.55 8.28 8.00 1p7aA9 THR 7 HA -0.02 0.24 0.96 -0.75 4.39 4.81 1p7aA9 THR 7 HB -0.05 -0.06 0.17 -0.04 4.32 4.34 1p7aA9 THR 7 HG23 -0.03 0.04 -0.07 -0.04 1.22 1.12 1p7aA9 GLY 8 H -0.01 0.15 -0.18 -0.55 8.43 7.85 1p7aA9 GLY 8 HA2 -0.01 0.49 0.36 -0.51 4.01 4.35 1p7aA9 GLY 8 HA3 0.00 -0.11 0.32 -0.51 4.01 3.72 1p7aA9 ILE 9 H -0.04 0.56 -0.41 -0.55 8.25 7.80 1p7aA9 ILE 9 HA -0.03 0.09 0.45 -0.75 4.18 3.94 1p7aA9 ILE 9 HB -0.05 -0.03 -0.11 -0.04 1.89 1.66 1p7aA9 ILE 9 HG12 -0.03 0.01 -0.09 -0.04 1.49 1.33 1p7aA9 ILE 9 HG13 -0.04 -0.03 -0.32 -0.04 1.21 0.78 1p7aA9 ILE 9 HG23 -0.03 -0.03 0.02 -0.04 0.93 0.84 1p7aA9 ILE 9 HD13 -0.05 0.01 -0.02 -0.04 0.88 0.78 1p7aA9 LYS 10 H -0.03 0.05 0.02 -0.55 8.42 7.91 1p7aA9 LYS 10 HA -0.05 0.03 0.32 -0.75 4.32 3.87 1p7aA9 LYS 10 HB2 -0.00 0.12 -0.48 -0.04 1.87 1.47 1p7aA9 LYS 10 HB3 0.05 0.15 -0.16 -0.04 1.79 1.79 1p7aA9 LYS 10 HG2 0.03 -0.05 -0.19 -0.04 1.46 1.21 1p7aA9 LYS 10 HG3 -0.02 0.02 -0.06 -0.04 1.46 1.36 1p7aA9 LYS 10 HD2 -0.03 -0.02 -0.56 -0.04 1.69 1.03 1p7aA9 LYS 10 HD3 -0.01 -0.05 -0.18 -0.04 1.68 1.40 1p7aA9 LYS 10 HE2 -0.03 -0.07 -0.22 -0.04 2.99 2.63 1p7aA9 LYS 10 HE3 -0.06 0.05 -0.19 -0.04 2.99 2.75 1p7aA9 PRO 11 HA -0.19 0.10 0.37 -0.51 4.44 4.21 1p7aA9 PRO 11 HB2 -0.95 0.02 -0.02 -0.04 2.28 1.28 1p7aA9 PRO 11 HB3 -0.32 0.02 0.12 -0.04 2.02 1.80 1p7aA9 PRO 11 HG2 -0.64 0.07 0.08 -0.04 2.03 1.50 1p7aA9 PRO 11 HG3 -0.29 0.04 0.10 -0.04 2.03 1.83 1p7aA9 PRO 11 HD2 -0.09 0.07 0.23 -0.04 3.68 3.84 1p7aA9 PRO 11 HD3 -0.13 0.11 0.15 -0.04 3.65 3.74 1p7aA9 PHE 12 H -0.05 0.15 -0.51 -0.55 8.34 7.38 1p7aA9 PHE 12 HA 0.07 0.20 0.87 -0.75 4.62 5.02 1p7aA9 PHE 12 HB2 0.14 0.24 -0.08 -0.04 3.15 3.42 1p7aA9 PHE 12 HB3 0.10 -0.08 -0.12 -0.04 3.06 2.91 1p7aA9 PHE 12 HD2 0.05 0.09 -0.34 -0.04 7.28 7.04 1p7aA9 PHE 12 HE2 0.02 0.06 0.01 -0.04 7.38 7.43 1p7aA9 PHE 12 HZ 0.02 0.02 -0.00 -0.04 7.32 7.32 1p7aA9 GLN 13 H 0.16 0.27 -0.12 -0.55 8.47 8.24 1p7aA9 GLN 13 HA 0.29 0.04 0.62 -0.75 4.36 4.56 1p7aA9 GLN 13 HB2 0.07 0.38 -0.00 -0.04 2.15 2.56 1p7aA9 GLN 13 HB3 0.07 0.23 -0.12 -0.04 2.02 2.15 1p7aA9 GLN 13 HG2 0.08 -0.03 -0.21 -0.04 2.40 2.20 1p7aA9 GLN 13 HG3 0.09 -0.02 -0.49 -0.04 2.39 1.92 1p7aA9 GLN 13 HE21 0.02 0.14 -0.08 -0.04 6.97 7.01 1p7aA9 GLN 13 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 1p7aA9 CYS 14 H 0.29 -0.00 0.02 -0.55 8.50 8.26 1p7aA9 CYS 14 HA 0.16 0.26 0.51 -0.75 4.58 4.76 1p7aA9 CYS 14 HB2 0.40 0.17 0.09 -0.04 2.97 3.59 1p7aA9 CYS 14 HB3 0.21 -0.27 0.22 -0.04 2.97 3.09 1p7aA9 PRO 15 HA 0.03 0.11 0.43 -0.51 4.44 4.49 1p7aA9 PRO 15 HB2 -0.01 0.08 0.06 -0.04 2.28 2.36 1p7aA9 PRO 15 HB3 0.02 0.08 0.12 -0.04 2.02 2.20 1p7aA9 PRO 15 HG2 -0.06 0.05 0.00 -0.04 2.03 1.98 1p7aA9 PRO 15 HG3 0.00 0.08 0.07 -0.04 2.03 2.14 1p7aA9 PRO 15 HD2 0.02 0.02 0.22 -0.04 3.68 3.90 1p7aA9 PRO 15 HD3 0.06 0.31 0.26 -0.04 3.65 4.24 1p7aA9 ASP 16 H -0.03 -0.12 -0.46 -0.55 8.40 7.24 1p7aA9 ASP 16 HA -0.06 0.31 0.87 -0.75 4.63 4.99 1p7aA9 ASP 16 HB2 -0.51 -0.04 -0.01 -0.04 2.71 2.11 1p7aA9 ASP 16 HB3 -0.31 0.01 -0.15 -0.04 2.70 2.21 1p7aA9 CYS 17 H 0.08 -0.17 -0.06 -0.55 8.50 7.80 1p7aA9 CYS 17 HA 0.08 0.32 0.92 -0.75 4.58 5.13 1p7aA9 CYS 17 HB2 0.16 -0.16 -0.02 -0.04 2.97 2.91 1p7aA9 CYS 17 HB3 0.10 0.06 -0.05 -0.04 2.97 3.03 1p7aA9 ASP 18 H 0.08 0.22 0.17 -0.55 8.40 8.32 1p7aA9 ASP 18 HA 0.05 0.19 0.34 -0.75 4.63 4.46 1p7aA9 ASP 18 HB2 0.02 0.14 0.13 -0.04 2.71 2.96 1p7aA9 ASP 18 HB3 0.02 -0.17 -0.16 -0.04 2.70 2.36 1p7aA9 ARG 19 H 0.09 -0.17 0.08 -0.55 8.46 7.91 1p7aA9 ARG 19 HA -0.09 0.19 0.55 -0.75 4.34 4.24 1p7aA9 ARG 19 HB2 0.11 -0.14 0.12 -0.04 1.90 1.95 1p7aA9 ARG 19 HB3 -0.45 -0.10 0.20 -0.04 1.80 1.41 1p7aA9 ARG 19 HG2 -0.18 0.07 0.05 -0.04 1.67 1.56 1p7aA9 ARG 19 HG3 -0.06 0.04 -0.10 -0.04 1.67 1.50 1p7aA9 ARG 19 HD2 -0.10 0.07 -0.03 -0.04 3.22 3.12 1p7aA9 ARG 19 HD3 -0.12 -0.14 -0.02 -0.04 3.22 2.90 1p7aA9 SER 20 H -0.66 0.14 0.14 -0.55 8.46 7.53 1p7aA9 SER 20 HA -0.07 0.28 0.69 -0.75 4.49 4.63 1p7aA9 SER 20 HB2 -0.14 -0.13 -0.18 -0.04 3.95 3.46 1p7aA9 SER 20 HB3 -0.08 0.21 0.04 -0.04 3.93 4.06 1p7aA9 PHE 21 H 0.19 0.57 0.07 -0.55 8.34 8.62 1p7aA9 PHE 21 HA 0.09 0.10 0.87 -0.75 4.62 4.92 1p7aA9 PHE 21 HB2 0.17 0.15 0.05 -0.04 3.15 3.47 1p7aA9 PHE 21 HB3 0.16 -0.14 0.07 -0.04 3.06 3.10 1p7aA9 PHE 21 HD2 0.13 0.14 -0.08 -0.04 7.28 7.43 1p7aA9 PHE 21 HE2 0.01 -0.08 -0.05 -0.04 7.38 7.21 1p7aA9 PHE 21 HZ -0.35 0.01 -0.02 -0.04 7.32 6.92 1p7aA9 SER 22 H 0.14 0.19 0.15 -0.55 8.46 8.39 1p7aA9 SER 22 HA 0.13 0.11 0.59 -0.75 4.49 4.57 1p7aA9 SER 22 HB2 0.06 0.03 0.03 -0.04 3.95 4.03 1p7aA9 SER 22 HB3 0.04 0.05 0.11 -0.04 3.93 4.08 1p7aA9 ARG 23 H 0.20 0.04 -0.10 -0.55 8.46 8.05 1p7aA9 ARG 23 HA 0.13 0.27 0.95 -0.75 4.34 4.94 1p7aA9 ARG 23 HB2 0.02 -0.28 0.04 -0.04 1.90 1.64 1p7aA9 ARG 23 HB3 -0.02 0.07 0.08 -0.04 1.80 1.90 1p7aA9 ARG 23 HG2 -0.02 0.14 -0.11 -0.04 1.67 1.64 1p7aA9 ARG 23 HG3 -0.06 -0.11 -0.01 -0.04 1.67 1.45 1p7aA9 ARG 23 HD2 -0.29 0.08 -0.00 -0.04 3.22 2.97 1p7aA9 ARG 23 HD3 -0.54 -0.05 0.02 -0.04 3.22 2.61 1p7aA9 SER 24 H -0.54 0.27 0.14 -0.55 8.46 7.80 1p7aA9 SER 24 HA -0.49 0.15 0.37 -0.75 4.49 3.75 1p7aA9 SER 24 HB2 -1.10 0.04 0.14 -0.04 3.95 2.99 1p7aA9 SER 24 HB3 -0.40 0.05 -0.02 -0.04 3.93 3.51 1p7aA9 ASP 25 H -0.14 0.05 -0.25 -0.55 8.40 7.51 1p7aA9 ASP 25 HA -0.07 0.15 0.40 -0.75 4.63 4.36 1p7aA9 ASP 25 HB2 -0.02 0.09 0.06 -0.04 2.71 2.80 1p7aA9 ASP 25 HB3 -0.02 -0.06 0.09 -0.04 2.70 2.67 1p7aA9 HIS 26 H 0.11 0.08 -0.32 -0.55 8.41 7.73 1p7aA9 HIS 26 HA -0.03 0.12 0.42 -0.75 4.63 4.39 1p7aA9 HIS 26 HB2 0.11 -0.06 0.17 -0.04 3.26 3.45 1p7aA9 HIS 26 HB3 0.27 0.05 0.03 -0.04 3.20 3.51 1p7aA9 HIS 26 HD2 0.19 0.03 0.05 -0.04 6.97 7.19 1p7aA9 HIS 26 HE1 0.03 0.04 -0.01 -0.04 7.75 7.77 1p7aA9 LEU 27 H -0.12 0.30 -0.30 -0.55 8.37 7.71 1p7aA9 LEU 27 HA -1.32 0.01 0.30 -0.75 4.35 2.58 1p7aA9 LEU 27 HB2 -0.11 0.06 0.03 -0.04 1.64 1.58 1p7aA9 LEU 27 HB3 -0.18 0.17 0.13 -0.04 1.64 1.72 1p7aA9 LEU 27 HG -0.06 0.02 -0.19 -0.04 1.64 1.37 1p7aA9 LEU 27 HD13 -0.15 -0.05 -0.15 -0.04 0.93 0.55 1p7aA9 LEU 27 HD23 0.17 0.10 -0.35 -0.04 0.89 0.77 1p7aA9 ALA 28 H -0.16 0.56 -0.13 -0.55 8.40 8.12 1p7aA9 ALA 28 HA -0.09 0.01 0.31 -0.75 4.34 3.81 1p7aA9 ALA 28 HB3 -0.08 0.04 0.05 -0.04 1.41 1.37 1p7aA9 LEU 29 H -0.13 0.33 -0.43 -0.55 8.37 7.60 1p7aA9 LEU 29 HA -0.08 0.03 0.36 -0.75 4.35 3.91 1p7aA9 LEU 29 HB2 -0.17 0.18 0.20 -0.04 1.64 1.80 1p7aA9 LEU 29 HB3 -0.12 -0.03 0.04 -0.04 1.64 1.49 1p7aA9 LEU 29 HG -0.08 0.12 0.06 -0.04 1.64 1.70 1p7aA9 LEU 29 HD13 -0.21 -0.04 -0.06 -0.04 0.93 0.58 1p7aA9 LEU 29 HD23 -0.07 -0.01 0.01 -0.04 0.89 0.79 1p7aA9 HIS 30 H -0.13 0.45 -0.19 -0.55 8.41 7.99 1p7aA9 HIS 30 HA -0.05 0.09 0.58 -0.75 4.63 4.49 1p7aA9 HIS 30 HB2 0.08 -0.02 0.09 -0.04 3.26 3.38 1p7aA9 HIS 30 HB3 -0.34 0.14 0.17 -0.04 3.20 3.12 1p7aA9 HIS 30 HD2 0.09 -0.01 -0.09 -0.04 6.97 6.92 1p7aA9 HIS 30 HE1 0.10 0.04 -0.04 -0.04 7.75 7.80 1p7aA9 ARG 31 H -0.12 0.61 -0.05 -0.55 8.46 8.35 1p7aA9 ARG 31 HA -0.06 -0.00 0.35 -0.75 4.34 3.88 1p7aA9 ARG 31 HB2 -0.05 0.05 0.06 -0.04 1.90 1.92 1p7aA9 ARG 31 HB3 0.02 -0.01 0.08 -0.04 1.80 1.84 1p7aA9 ARG 31 HG2 0.18 -0.10 -0.01 -0.04 1.67 1.70 1p7aA9 ARG 31 HG3 0.00 0.15 -0.11 -0.04 1.67 1.67 1p7aA9 ARG 31 HD2 0.03 -0.05 -0.02 -0.04 3.22 3.14 1p7aA9 ARG 31 HD3 -0.01 0.03 -0.08 -0.04 3.22 3.12 1p7aA9 LYS 32 H -0.15 0.28 -0.92 -0.55 8.42 7.08 1p7aA9 LYS 32 HA -0.07 0.04 0.37 -0.75 4.32 3.91 1p7aA9 LYS 32 HB2 -0.09 0.33 0.12 -0.04 1.87 2.18 1p7aA9 LYS 32 HB3 -0.08 -0.03 -0.02 -0.04 1.79 1.62 1p7aA9 LYS 32 HG2 -0.06 -0.01 0.03 -0.04 1.46 1.39 1p7aA9 LYS 32 HG3 -0.05 -0.05 0.04 -0.04 1.46 1.36 1p7aA9 LYS 32 HD2 -0.05 -0.06 -0.05 -0.04 1.69 1.49 1p7aA9 LYS 32 HD3 -0.07 0.34 -0.01 -0.04 1.68 1.90 1p7aA9 LYS 32 HE2 -0.06 -0.05 -0.31 -0.04 2.99 2.53 1p7aA9 LYS 32 HE3 -0.05 -0.02 -0.05 -0.04 2.99 2.84 1p7aA9 ARG 33 H -0.28 0.47 -0.24 -0.55 8.46 7.85 1p7aA9 ARG 33 HA -0.15 0.11 0.37 -0.75 4.34 3.91 1p7aA9 ARG 33 HB2 -0.40 0.20 0.16 -0.04 1.90 1.81 1p7aA9 ARG 33 HB3 -0.40 -0.01 -0.02 -0.04 1.80 1.32 1p7aA9 ARG 33 HG2 -0.12 -0.00 0.04 -0.04 1.67 1.54 1p7aA9 ARG 33 HG3 -0.12 -0.02 0.04 -0.04 1.67 1.53 1p7aA9 ARG 33 HD2 -0.07 -0.02 0.04 -0.04 3.22 3.12 1p7aA9 ARG 33 HD3 -0.12 0.02 0.11 -0.04 3.22 3.19 1p7aA9 HIS 34 H -0.21 0.33 -0.64 -0.55 8.41 7.35 1p7aA9 HIS 34 HA -0.05 0.14 0.61 -0.75 4.63 4.58 1p7aA9 HIS 34 HB2 -0.08 0.15 0.07 -0.04 3.26 3.36 1p7aA9 HIS 34 HB3 -0.04 -0.02 0.10 -0.04 3.20 3.20 1p7aA9 HIS 34 HD2 -0.22 -0.05 -0.01 -0.04 6.97 6.64 1p7aA9 HIS 34 HE1 0.06 0.04 -0.12 -0.04 7.75 7.68 1p7aA9 MET 35 H -0.05 0.23 -0.50 -0.55 8.47 7.61 1p7aA9 MET 35 HA 0.00 0.16 0.87 -0.75 4.52 4.80 1p7aA9 MET 35 HB2 -0.04 0.08 0.16 -0.04 2.15 2.31 1p7aA9 MET 35 HB3 -0.02 -0.05 0.08 -0.04 2.03 2.00 1p7aA9 MET 35 HG2 0.00 0.03 -0.14 -0.04 2.63 2.47 1p7aA9 MET 35 HG3 -0.02 0.10 -0.14 -0.04 2.56 2.46 1p7aA9 MET 35 HE3 -0.01 -0.00 -0.01 -0.04 2.10 2.04 1p7aA9 LEU 36 H -0.05 0.25 -0.12 -0.55 8.37 7.91 1p7aA9 LEU 36 HA -0.02 0.19 0.84 -0.75 4.35 4.61 1p7aA9 LEU 36 HB2 -0.05 -0.00 0.17 -0.04 1.64 1.72 1p7aA9 LEU 36 HB3 -0.03 -0.03 0.15 -0.04 1.64 1.69 1p7aA9 LEU 36 HG -0.04 0.04 -0.05 -0.04 1.64 1.56 1p7aA9 LEU 36 HD13 -0.04 -0.02 -0.02 -0.04 0.93 0.80 1p7aA9 LEU 36 HD23 -0.02 0.01 -0.05 -0.04 0.89 0.78 1p7aA9 VAL 37 H -0.01 0.22 -0.68 -0.55 8.24 7.21 1p7aA9 VAL 37 HA -0.02 0.22 0.44 -0.75 4.13 4.02 1p7aA9 VAL 37 HB 0.01 -0.03 0.01 -0.04 2.12 2.08 1p7aA9 VAL 37 HG13 0.03 0.07 -0.01 -0.04 0.97 1.01 1p7aA9 VAL 37 HG23 0.01 0.03 -0.16 -0.04 0.95 0.79