============================================================================= 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 -0.023 -10.024 -3.843 -99.200 -91.000 PHE 21 1.000 -0.215 -3.365 2.444 -99.200 -91.000 HIS 26 0.900 -5.431 -7.031 5.060 -99.200 -91.000 HIS 30 0.900 -1.329 2.011 2.402 -99.200 -91.000 HIS 34 0.900 -1.355 5.687 -1.229 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p7aA1 GLY 1 HA2 0.01 -0.07 0.15 -0.51 4.01 3.59 1p7aA1 GLY 1 HA3 0.00 -0.16 0.21 -0.51 4.01 3.54 1p7aA1 SER 2 H 0.00 0.12 -0.02 -0.55 8.46 8.01 1p7aA1 SER 2 HA 0.01 0.13 0.53 -0.75 4.49 4.40 1p7aA1 SER 2 HB2 0.00 -0.04 0.03 -0.04 3.95 3.90 1p7aA1 SER 2 HB3 0.00 -0.11 -0.01 -0.04 3.93 3.77 1p7aA1 THR 3 H 0.00 0.06 -0.08 -0.55 8.28 7.72 1p7aA1 THR 3 HA -0.00 0.26 0.93 -0.75 4.39 4.83 1p7aA1 THR 3 HB -0.00 -0.05 -0.02 -0.04 4.32 4.20 1p7aA1 THR 3 HG23 -0.01 0.02 0.01 -0.04 1.22 1.19 1p7aA1 ARG 4 H 0.00 -0.08 -0.24 -0.55 8.46 7.59 1p7aA1 ARG 4 HA 0.00 0.21 0.58 -0.75 4.34 4.37 1p7aA1 ARG 4 HB2 0.00 0.11 -0.37 -0.04 1.90 1.61 1p7aA1 ARG 4 HB3 0.00 -0.00 0.19 -0.04 1.80 1.95 1p7aA1 ARG 4 HG2 -0.00 0.01 0.10 -0.04 1.67 1.73 1p7aA1 ARG 4 HG3 -0.00 -0.01 -0.28 -0.04 1.67 1.34 1p7aA1 ARG 4 HD2 -0.00 -0.04 0.06 -0.04 3.22 3.20 1p7aA1 ARG 4 HD3 -0.01 -0.05 0.02 -0.04 3.22 3.15 1p7aA1 GLY 5 H 0.00 0.19 -0.16 -0.55 8.43 7.92 1p7aA1 GLY 5 HA2 0.01 0.10 0.35 -0.51 4.01 3.96 1p7aA1 GLY 5 HA3 0.01 0.15 0.52 -0.51 4.01 4.17 1p7aA1 SER 6 H 0.01 0.42 0.14 -0.55 8.46 8.49 1p7aA1 SER 6 HA 0.02 0.19 0.48 -0.75 4.49 4.43 1p7aA1 SER 6 HB2 0.02 -0.12 0.10 -0.04 3.95 3.91 1p7aA1 SER 6 HB3 0.01 0.12 -0.20 -0.04 3.93 3.83 1p7aA1 THR 7 H 0.01 0.19 -0.16 -0.55 8.28 7.77 1p7aA1 THR 7 HA 0.03 0.19 0.70 -0.75 4.39 4.56 1p7aA1 THR 7 HB 0.01 0.05 0.13 -0.04 4.32 4.48 1p7aA1 THR 7 HG23 0.03 0.01 -0.11 -0.04 1.22 1.10 1p7aA1 GLY 8 H 0.01 0.16 -0.19 -0.55 8.43 7.87 1p7aA1 GLY 8 HA2 -0.00 0.19 0.65 -0.51 4.01 4.34 1p7aA1 GLY 8 HA3 -0.01 -0.08 0.28 -0.51 4.01 3.70 1p7aA1 ILE 9 H -0.02 0.10 0.05 -0.55 8.25 7.84 1p7aA1 ILE 9 HA -0.02 0.09 0.46 -0.75 4.18 3.95 1p7aA1 ILE 9 HB -0.04 0.01 -0.15 -0.04 1.89 1.67 1p7aA1 ILE 9 HG12 -0.02 0.03 -0.04 -0.04 1.49 1.41 1p7aA1 ILE 9 HG13 -0.03 -0.07 0.05 -0.04 1.21 1.12 1p7aA1 ILE 9 HG23 -0.03 -0.05 -0.01 -0.04 0.93 0.81 1p7aA1 ILE 9 HD13 -0.04 0.01 -0.05 -0.04 0.88 0.75 1p7aA1 LYS 10 H -0.03 0.05 0.04 -0.55 8.42 7.93 1p7aA1 LYS 10 HA -0.03 0.03 0.29 -0.75 4.32 3.86 1p7aA1 LYS 10 HB2 -0.01 -0.03 -0.50 -0.04 1.87 1.30 1p7aA1 LYS 10 HB3 0.07 0.07 -0.17 -0.04 1.79 1.72 1p7aA1 LYS 10 HG2 0.06 -0.02 -0.65 -0.04 1.46 0.81 1p7aA1 LYS 10 HG3 -0.00 0.04 -0.07 -0.04 1.46 1.39 1p7aA1 LYS 10 HD2 -0.04 0.01 -0.25 -0.04 1.69 1.37 1p7aA1 LYS 10 HD3 -0.04 -0.01 -0.64 -0.04 1.68 0.95 1p7aA1 LYS 10 HE2 0.02 -0.10 -0.10 -0.04 2.99 2.76 1p7aA1 LYS 10 HE3 -0.01 0.04 -0.08 -0.04 2.99 2.90 1p7aA1 PRO 11 HA -0.20 0.12 0.39 -0.51 4.44 4.24 1p7aA1 PRO 11 HB2 -0.96 0.02 -0.01 -0.04 2.28 1.28 1p7aA1 PRO 11 HB3 -0.30 0.03 0.10 -0.04 2.02 1.80 1p7aA1 PRO 11 HG2 -0.45 0.07 0.07 -0.04 2.03 1.68 1p7aA1 PRO 11 HG3 -0.22 0.04 0.09 -0.04 2.03 1.90 1p7aA1 PRO 11 HD2 -0.05 0.07 0.19 -0.04 3.68 3.85 1p7aA1 PRO 11 HD3 -0.10 0.11 0.13 -0.04 3.65 3.75 1p7aA1 PHE 12 H -0.01 0.17 -0.41 -0.55 8.34 7.54 1p7aA1 PHE 12 HA 0.08 0.23 0.87 -0.75 4.62 5.04 1p7aA1 PHE 12 HB2 0.14 0.17 -0.12 -0.04 3.15 3.30 1p7aA1 PHE 12 HB3 0.09 -0.06 -0.09 -0.04 3.06 2.97 1p7aA1 PHE 12 HD2 0.05 0.08 -0.29 -0.04 7.28 7.07 1p7aA1 PHE 12 HE2 0.02 0.06 -0.00 -0.04 7.38 7.42 1p7aA1 PHE 12 HZ 0.02 0.02 -0.01 -0.04 7.32 7.31 1p7aA1 GLN 13 H 0.16 0.28 -0.14 -0.55 8.47 8.23 1p7aA1 GLN 13 HA 0.31 -0.05 0.61 -0.75 4.36 4.47 1p7aA1 GLN 13 HB2 0.08 0.22 -0.07 -0.04 2.15 2.34 1p7aA1 GLN 13 HB3 0.07 0.41 -0.05 -0.04 2.02 2.40 1p7aA1 GLN 13 HG2 0.10 -0.04 -0.37 -0.04 2.40 2.05 1p7aA1 GLN 13 HG3 0.05 -0.17 -0.05 -0.04 2.39 2.18 1p7aA1 GLN 13 HE21 0.02 0.02 -0.46 -0.04 6.97 6.51 1p7aA1 GLN 13 HE22 -0.00 0.00 -0.21 -0.04 7.69 7.43 1p7aA1 CYS 14 H 0.28 -0.00 -0.02 -0.55 8.50 8.21 1p7aA1 CYS 14 HA 0.21 0.24 0.56 -0.75 4.58 4.83 1p7aA1 CYS 14 HB2 0.53 0.12 0.08 -0.04 2.97 3.67 1p7aA1 CYS 14 HB3 0.26 -0.22 0.23 -0.04 2.97 3.20 1p7aA1 PRO 15 HA 0.04 0.26 0.44 -0.51 4.44 4.66 1p7aA1 PRO 15 HB2 0.00 0.03 0.11 -0.04 2.28 2.38 1p7aA1 PRO 15 HB3 0.03 0.06 0.11 -0.04 2.02 2.17 1p7aA1 PRO 15 HG2 -0.01 0.04 -0.01 -0.04 2.03 2.01 1p7aA1 PRO 15 HG3 0.03 0.05 0.08 -0.04 2.03 2.14 1p7aA1 PRO 15 HD2 0.07 0.01 0.22 -0.04 3.68 3.93 1p7aA1 PRO 15 HD3 0.09 0.35 0.32 -0.04 3.65 4.37 1p7aA1 ASP 16 H 0.01 -0.16 -0.61 -0.55 8.40 7.09 1p7aA1 ASP 16 HA -0.08 0.26 0.90 -0.75 4.63 4.95 1p7aA1 ASP 16 HB2 -0.45 -0.10 0.01 -0.04 2.71 2.13 1p7aA1 ASP 16 HB3 -0.50 0.05 -0.11 -0.04 2.70 2.10 1p7aA1 CYS 17 H 0.09 -0.21 -0.02 -0.55 8.50 7.82 1p7aA1 CYS 17 HA 0.07 0.30 0.95 -0.75 4.58 5.15 1p7aA1 CYS 17 HB2 0.18 -0.22 -0.07 -0.04 2.97 2.82 1p7aA1 CYS 17 HB3 0.10 0.15 -0.09 -0.04 2.97 3.10 1p7aA1 ASP 18 H 0.08 0.19 0.26 -0.55 8.40 8.38 1p7aA1 ASP 18 HA 0.05 0.15 0.20 -0.75 4.63 4.27 1p7aA1 ASP 18 HB2 0.02 0.21 -0.39 -0.04 2.71 2.51 1p7aA1 ASP 18 HB3 0.01 0.22 0.04 -0.04 2.70 2.94 1p7aA1 ARG 19 H 0.10 -0.10 0.13 -0.55 8.46 8.04 1p7aA1 ARG 19 HA -0.09 0.26 0.57 -0.75 4.34 4.32 1p7aA1 ARG 19 HB2 0.19 -0.16 0.10 -0.04 1.90 2.00 1p7aA1 ARG 19 HB3 -0.42 -0.04 0.16 -0.04 1.80 1.47 1p7aA1 ARG 19 HG2 0.01 0.10 -0.17 -0.04 1.67 1.56 1p7aA1 ARG 19 HG3 0.04 -0.06 0.01 -0.04 1.67 1.62 1p7aA1 ARG 19 HD2 -0.22 0.03 0.00 -0.04 3.22 2.99 1p7aA1 ARG 19 HD3 -0.15 0.08 -0.04 -0.04 3.22 3.06 1p7aA1 SER 20 H -0.64 0.19 0.06 -0.55 8.46 7.53 1p7aA1 SER 20 HA -0.03 0.17 0.45 -0.75 4.49 4.33 1p7aA1 SER 20 HB2 -0.10 -0.08 -0.26 -0.04 3.95 3.47 1p7aA1 SER 20 HB3 -0.06 0.19 -0.20 -0.04 3.93 3.81 1p7aA1 PHE 21 H 0.23 0.56 0.04 -0.55 8.34 8.62 1p7aA1 PHE 21 HA 0.08 0.12 0.87 -0.75 4.62 4.93 1p7aA1 PHE 21 HB2 0.17 0.17 0.04 -0.04 3.15 3.49 1p7aA1 PHE 21 HB3 0.15 -0.14 0.08 -0.04 3.06 3.10 1p7aA1 PHE 21 HD2 0.14 0.13 -0.07 -0.04 7.28 7.44 1p7aA1 PHE 21 HE2 0.03 -0.05 -0.06 -0.04 7.38 7.26 1p7aA1 PHE 21 HZ -0.36 0.03 -0.03 -0.04 7.32 6.92 1p7aA1 SER 22 H 0.16 0.19 0.15 -0.55 8.46 8.41 1p7aA1 SER 22 HA 0.15 0.12 0.62 -0.75 4.49 4.62 1p7aA1 SER 22 HB2 0.06 0.02 0.00 -0.04 3.95 4.00 1p7aA1 SER 22 HB3 0.05 0.05 0.11 -0.04 3.93 4.10 1p7aA1 ARG 23 H 0.21 0.04 -0.12 -0.55 8.46 8.03 1p7aA1 ARG 23 HA 0.07 0.24 0.94 -0.75 4.34 4.83 1p7aA1 ARG 23 HB2 -0.07 -0.13 0.12 -0.04 1.90 1.77 1p7aA1 ARG 23 HB3 -0.06 0.01 0.07 -0.04 1.80 1.78 1p7aA1 ARG 23 HG2 -0.03 0.13 -0.09 -0.04 1.67 1.64 1p7aA1 ARG 23 HG3 -0.04 -0.10 -0.15 -0.04 1.67 1.33 1p7aA1 ARG 23 HD2 -0.13 0.08 -0.01 -0.04 3.22 3.12 1p7aA1 ARG 23 HD3 -0.40 0.02 0.01 -0.04 3.22 2.81 1p7aA1 SER 24 H -0.58 0.29 0.12 -0.55 8.46 7.74 1p7aA1 SER 24 HA -0.60 0.14 0.33 -0.75 4.49 3.61 1p7aA1 SER 24 HB2 -0.46 0.06 -0.02 -0.04 3.95 3.48 1p7aA1 SER 24 HB3 -1.54 0.11 0.08 -0.04 3.93 2.55 1p7aA1 ASP 25 H -0.17 0.05 -0.30 -0.55 8.40 7.44 1p7aA1 ASP 25 HA -0.09 0.14 0.38 -0.75 4.63 4.31 1p7aA1 ASP 25 HB2 -0.04 0.08 0.06 -0.04 2.71 2.76 1p7aA1 ASP 25 HB3 -0.03 -0.07 0.06 -0.04 2.70 2.63 1p7aA1 HIS 26 H 0.08 0.09 -0.22 -0.55 8.41 7.81 1p7aA1 HIS 26 HA -0.06 0.09 0.37 -0.75 4.63 4.27 1p7aA1 HIS 26 HB2 0.10 -0.02 0.18 -0.04 3.26 3.48 1p7aA1 HIS 26 HB3 0.25 0.05 0.03 -0.04 3.20 3.48 1p7aA1 HIS 26 HD2 0.19 0.02 0.05 -0.04 6.97 7.18 1p7aA1 HIS 26 HE1 0.03 0.04 -0.01 -0.04 7.75 7.76 1p7aA1 LEU 27 H -0.19 0.29 -0.42 -0.55 8.37 7.49 1p7aA1 LEU 27 HA -1.42 0.01 0.29 -0.75 4.35 2.49 1p7aA1 LEU 27 HB2 -0.12 0.03 0.01 -0.04 1.64 1.51 1p7aA1 LEU 27 HB3 -0.18 0.19 0.14 -0.04 1.64 1.75 1p7aA1 LEU 27 HG -0.04 0.02 -0.18 -0.04 1.64 1.40 1p7aA1 LEU 27 HD13 -0.03 -0.05 -0.19 -0.04 0.93 0.62 1p7aA1 LEU 27 HD23 0.20 0.05 -0.35 -0.04 0.89 0.74 1p7aA1 ALA 28 H -0.17 0.49 -0.08 -0.55 8.40 8.09 1p7aA1 ALA 28 HA -0.09 0.02 0.32 -0.75 4.34 3.84 1p7aA1 ALA 28 HB3 -0.08 0.03 0.07 -0.04 1.41 1.39 1p7aA1 LEU 29 H -0.13 0.40 -0.39 -0.55 8.37 7.71 1p7aA1 LEU 29 HA -0.08 0.03 0.38 -0.75 4.35 3.93 1p7aA1 LEU 29 HB2 -0.16 0.12 0.18 -0.04 1.64 1.74 1p7aA1 LEU 29 HB3 -0.11 -0.02 0.03 -0.04 1.64 1.49 1p7aA1 LEU 29 HG -0.05 0.24 -0.02 -0.04 1.64 1.77 1p7aA1 LEU 29 HD13 -0.08 -0.04 -0.07 -0.04 0.93 0.69 1p7aA1 LEU 29 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.78 1p7aA1 HIS 30 H -0.14 0.55 -0.11 -0.55 8.41 8.16 1p7aA1 HIS 30 HA -0.06 0.07 0.54 -0.75 4.63 4.43 1p7aA1 HIS 30 HB2 0.13 -0.03 0.10 -0.04 3.26 3.42 1p7aA1 HIS 30 HB3 -0.28 0.14 0.18 -0.04 3.20 3.19 1p7aA1 HIS 30 HD2 0.21 -0.02 -0.09 -0.04 6.97 7.03 1p7aA1 HIS 30 HE1 0.08 0.05 -0.05 -0.04 7.75 7.79 1p7aA1 ARG 31 H -0.13 0.56 -0.16 -0.55 8.46 8.18 1p7aA1 ARG 31 HA -0.11 0.04 0.38 -0.75 4.34 3.89 1p7aA1 ARG 31 HB2 -0.05 0.06 0.07 -0.04 1.90 1.95 1p7aA1 ARG 31 HB3 0.04 -0.02 0.09 -0.04 1.80 1.87 1p7aA1 ARG 31 HG2 0.19 -0.08 -0.03 -0.04 1.67 1.70 1p7aA1 ARG 31 HG3 0.01 0.22 -0.11 -0.04 1.67 1.75 1p7aA1 ARG 31 HD2 0.06 -0.03 -0.04 -0.04 3.22 3.17 1p7aA1 ARG 31 HD3 0.01 0.02 -0.07 -0.04 3.22 3.14 1p7aA1 LYS 32 H -0.15 0.28 -0.87 -0.55 8.42 7.13 1p7aA1 LYS 32 HA -0.07 0.03 0.39 -0.75 4.32 3.93 1p7aA1 LYS 32 HB2 -0.09 0.41 0.17 -0.04 1.87 2.32 1p7aA1 LYS 32 HB3 -0.08 -0.05 -0.03 -0.04 1.79 1.60 1p7aA1 LYS 32 HG2 -0.05 -0.03 0.04 -0.04 1.46 1.37 1p7aA1 LYS 32 HG3 -0.05 -0.06 0.08 -0.04 1.46 1.38 1p7aA1 LYS 32 HD2 -0.07 0.42 0.04 -0.04 1.69 2.04 1p7aA1 LYS 32 HD3 -0.05 -0.09 -0.05 -0.04 1.68 1.45 1p7aA1 LYS 32 HE2 -0.04 -0.04 -0.04 -0.04 2.99 2.83 1p7aA1 LYS 32 HE3 -0.04 -0.03 -0.03 -0.04 2.99 2.86 1p7aA1 ARG 33 H -0.29 0.46 -0.36 -0.55 8.46 7.72 1p7aA1 ARG 33 HA -0.13 0.05 0.50 -0.75 4.34 3.99 1p7aA1 ARG 33 HB2 -0.49 0.15 0.07 -0.04 1.90 1.59 1p7aA1 ARG 33 HB3 -0.22 -0.03 0.11 -0.04 1.80 1.62 1p7aA1 ARG 33 HG2 -0.11 -0.03 -0.02 -0.04 1.67 1.46 1p7aA1 ARG 33 HG3 -0.15 0.10 0.09 -0.04 1.67 1.67 1p7aA1 ARG 33 HD2 -0.04 -0.02 0.03 -0.04 3.22 3.15 1p7aA1 ARG 33 HD3 -0.07 0.01 0.03 -0.04 3.22 3.14 1p7aA1 HIS 34 H -0.18 0.43 -0.63 -0.55 8.41 7.48 1p7aA1 HIS 34 HA -0.05 0.14 0.68 -0.75 4.63 4.64 1p7aA1 HIS 34 HB2 -0.09 0.20 0.12 -0.04 3.26 3.44 1p7aA1 HIS 34 HB3 -0.05 -0.01 0.14 -0.04 3.20 3.24 1p7aA1 HIS 34 HD2 -0.23 -0.07 -0.02 -0.04 6.97 6.60 1p7aA1 HIS 34 HE1 0.05 0.05 -0.11 -0.04 7.75 7.70 1p7aA1 MET 35 H -0.03 0.17 -0.49 -0.55 8.47 7.57 1p7aA1 MET 35 HA 0.01 0.13 0.59 -0.75 4.52 4.50 1p7aA1 MET 35 HB2 -0.03 0.02 0.19 -0.04 2.15 2.29 1p7aA1 MET 35 HB3 -0.01 -0.01 0.05 -0.04 2.03 2.01 1p7aA1 MET 35 HG2 -0.01 -0.01 -0.01 -0.04 2.63 2.55 1p7aA1 MET 35 HG3 -0.03 0.07 0.08 -0.04 2.56 2.64 1p7aA1 MET 35 HE3 -0.02 -0.01 -0.02 -0.04 2.10 2.01 1p7aA1 LEU 36 H -0.02 0.14 -0.08 -0.55 8.37 7.87 1p7aA1 LEU 36 HA -0.00 0.22 0.69 -0.75 4.35 4.51 1p7aA1 LEU 36 HB2 -0.01 -0.00 0.21 -0.04 1.64 1.80 1p7aA1 LEU 36 HB3 -0.01 0.04 0.09 -0.04 1.64 1.72 1p7aA1 LEU 36 HG -0.01 -0.19 -0.48 -0.04 1.64 0.91 1p7aA1 LEU 36 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.87 1p7aA1 LEU 36 HD23 -0.01 0.02 -0.08 -0.04 0.89 0.79 1p7aA1 VAL 37 H -0.01 0.22 -0.30 -0.55 8.24 7.59 1p7aA1 VAL 37 HA -0.03 0.24 0.22 -0.75 4.13 3.80 1p7aA1 VAL 37 HB -0.01 0.08 0.08 -0.04 2.12 2.23 1p7aA1 VAL 37 HG13 -0.01 -0.00 0.04 -0.04 0.97 0.96 1p7aA1 VAL 37 HG23 0.00 -0.02 -0.26 -0.04 0.95 0.63