============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 15 1.000 14.871 -7.523 19.450 -99.200 -91.000 HIS 19 0.900 10.187 -3.452 19.193 -99.200 -91.000 TYR 23 0.840 16.466 0.436 11.240 -99.200 -91.000 PHE 27 1.000 16.555 2.138 6.471 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rooA9 ARG 1 HA -0.00 -0.10 0.18 -0.75 4.34 3.67 1rooA9 ARG 1 HB2 -0.00 -0.01 0.06 -0.04 1.90 1.92 1rooA9 ARG 1 HB3 -0.00 0.02 -0.09 -0.04 1.80 1.68 1rooA9 ARG 1 HG2 -0.00 -0.01 0.01 -0.04 1.67 1.63 1rooA9 ARG 1 HG3 -0.00 -0.02 0.03 -0.04 1.67 1.64 1rooA9 ARG 1 HD2 -0.00 0.05 -0.02 -0.04 3.22 3.21 1rooA9 ARG 1 HD3 -0.00 -0.02 0.00 -0.04 3.22 3.16 1rooA9 SER 2 H -0.00 0.11 -0.00 -0.55 8.46 8.02 1rooA9 SER 2 HA -0.00 0.20 0.87 -0.75 4.49 4.81 1rooA9 SER 2 HB2 -0.00 -0.04 0.15 -0.04 3.95 4.02 1rooA9 SER 2 HB3 -0.00 -0.01 -0.01 -0.04 3.93 3.87 1rooA9 CYS 3 H -0.00 0.28 -0.01 -0.55 8.50 8.23 1rooA9 CYS 3 HA -0.00 0.08 0.77 -0.75 4.58 4.67 1rooA9 CYS 3 HB2 0.00 0.07 0.07 -0.04 2.97 3.07 1rooA9 CYS 3 HB3 -0.00 -0.03 0.00 -0.04 2.97 2.90 1rooA9 ILE 4 H 0.00 0.20 -0.00 -0.55 8.25 7.90 1rooA9 ILE 4 HA 0.01 0.12 0.41 -0.75 4.18 3.96 1rooA9 ILE 4 HB 0.01 -0.10 0.12 -0.04 1.89 1.87 1rooA9 ILE 4 HG12 0.00 0.03 -0.17 -0.04 1.49 1.31 1rooA9 ILE 4 HG13 0.01 0.03 -0.30 -0.04 1.21 0.91 1rooA9 ILE 4 HG23 0.00 0.01 -0.34 -0.04 0.93 0.56 1rooA9 ILE 4 HD13 0.01 0.01 -0.08 -0.04 0.88 0.78 1rooA9 ASP 5 H 0.01 0.20 0.11 -0.55 8.40 8.18 1rooA9 ASP 5 HA 0.04 0.44 1.15 -0.75 4.63 5.51 1rooA9 ASP 5 HB2 0.04 0.43 -0.06 -0.04 2.71 3.08 1rooA9 ASP 5 HB3 0.03 -0.31 -0.11 -0.04 2.70 2.27 1rooA9 THR 6 H 0.07 0.53 0.43 -0.55 8.28 8.76 1rooA9 THR 6 HA 0.02 0.13 0.73 -0.75 4.39 4.52 1rooA9 THR 6 HB 0.04 -0.02 0.07 -0.04 4.32 4.36 1rooA9 THR 6 HG23 0.06 0.01 0.02 -0.04 1.22 1.27 1rooA9 ILE 7 H 0.05 0.26 0.26 -0.55 8.25 8.27 1rooA9 ILE 7 HA -0.01 0.16 0.55 -0.75 4.18 4.12 1rooA9 ILE 7 HB -0.05 -0.01 -0.01 -0.04 1.89 1.78 1rooA9 ILE 7 HG12 -0.28 0.03 -0.04 -0.04 1.49 1.16 1rooA9 ILE 7 HG13 -0.04 -0.10 0.11 -0.04 1.21 1.15 1rooA9 ILE 7 HG23 -0.08 0.01 -0.21 -0.04 0.93 0.61 1rooA9 ILE 7 HD13 -0.03 0.00 -0.32 -0.04 0.88 0.49 1rooA9 PRO 8 HA 0.04 0.19 0.72 -0.51 4.44 4.88 1rooA9 PRO 8 HB2 0.01 -0.02 0.18 -0.04 2.28 2.41 1rooA9 PRO 8 HB3 0.01 0.13 -0.03 -0.04 2.02 2.09 1rooA9 PRO 8 HG2 0.00 -0.04 0.05 -0.04 2.03 1.99 1rooA9 PRO 8 HG3 0.00 0.17 0.02 -0.04 2.03 2.19 1rooA9 PRO 8 HD2 -0.00 -0.06 -0.06 -0.04 3.68 3.52 1rooA9 PRO 8 HD3 -0.00 0.26 0.11 -0.04 3.65 3.97 1rooA9 LYS 9 H 0.01 0.19 0.13 -0.55 8.42 8.20 1rooA9 LYS 9 HA 0.01 0.17 0.39 -0.75 4.32 4.13 1rooA9 LYS 9 HB2 -0.00 -0.02 0.17 -0.04 1.87 1.97 1rooA9 LYS 9 HB3 -0.01 0.02 0.05 -0.04 1.79 1.81 1rooA9 LYS 9 HG2 -0.02 0.01 0.01 -0.04 1.46 1.42 1rooA9 LYS 9 HG3 -0.03 0.15 0.16 -0.04 1.46 1.70 1rooA9 LYS 9 HD2 -0.02 0.01 0.03 -0.04 1.69 1.67 1rooA9 LYS 9 HD3 -0.03 -0.00 0.04 -0.04 1.68 1.64 1rooA9 LYS 9 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.91 1rooA9 LYS 9 HE3 -0.01 -0.10 0.01 -0.04 2.99 2.85 1rooA9 SER 10 H 0.00 -0.04 -0.73 -0.55 8.46 7.15 1rooA9 SER 10 HA -0.01 0.05 0.32 -0.75 4.49 4.10 1rooA9 SER 10 HB2 -0.01 -0.02 0.05 -0.04 3.95 3.93 1rooA9 SER 10 HB3 -0.02 0.00 -0.05 -0.04 3.93 3.83 1rooA9 ARG 11 H 0.02 0.57 -0.40 -0.55 8.46 8.10 1rooA9 ARG 11 HA 0.04 0.14 0.63 -0.75 4.34 4.40 1rooA9 ARG 11 HB2 -0.04 -0.02 0.05 -0.04 1.90 1.84 1rooA9 ARG 11 HB3 0.03 -0.02 0.15 -0.04 1.80 1.92 1rooA9 ARG 11 HG2 -0.03 0.15 -0.21 -0.04 1.67 1.54 1rooA9 ARG 11 HG3 -0.04 -0.13 -0.45 -0.04 1.67 1.00 1rooA9 ARG 11 HD2 -0.09 0.01 -0.07 -0.04 3.22 3.03 1rooA9 ARG 11 HD3 -0.19 -0.02 -0.06 -0.04 3.22 2.91 1rooA9 CYS 12 H 0.03 0.72 -0.17 -0.55 8.50 8.53 1rooA9 CYS 12 HA 0.13 0.03 0.68 -0.75 4.58 4.66 1rooA9 CYS 12 HB2 0.07 0.06 -0.49 -0.04 2.97 2.57 1rooA9 CYS 12 HB3 0.04 -0.05 -0.32 -0.04 2.97 2.61 1rooA9 THR 13 H -0.03 0.14 0.17 -0.55 8.28 8.01 1rooA9 THR 13 HA -0.14 0.24 0.76 -0.75 4.39 4.49 1rooA9 THR 13 HB -0.41 0.04 0.08 -0.04 4.32 3.99 1rooA9 THR 13 HG23 -0.08 0.06 -0.36 -0.04 1.22 0.80 1rooA9 ALA 14 H -0.25 0.27 0.14 -0.55 8.40 8.01 1rooA9 ALA 14 HA -0.11 0.14 0.32 -0.75 4.34 3.94 1rooA9 ALA 14 HB3 -0.16 0.05 0.08 -0.04 1.41 1.34 1rooA9 PHE 15 H -0.47 0.01 -0.64 -0.55 8.34 6.69 1rooA9 PHE 15 HA -0.94 0.15 0.49 -0.75 4.62 3.56 1rooA9 PHE 15 HB2 -0.10 -0.07 0.10 -0.04 3.15 3.04 1rooA9 PHE 15 HB3 -0.03 0.07 0.04 -0.04 3.06 3.10 1rooA9 PHE 15 HD2 -0.07 0.01 -0.06 -0.04 7.28 7.12 1rooA9 PHE 15 HE2 0.00 0.04 -0.02 -0.04 7.38 7.37 1rooA9 PHE 15 HZ 0.00 0.04 -0.01 -0.04 7.32 7.32 1rooA9 GLN 16 H -0.03 0.11 0.09 -0.55 8.47 8.09 1rooA9 GLN 16 HA -0.13 -0.00 0.46 -0.75 4.36 3.93 1rooA9 GLN 16 HB2 -0.01 -0.24 0.20 -0.04 2.15 2.05 1rooA9 GLN 16 HB3 -0.40 0.09 0.16 -0.04 2.02 1.82 1rooA9 GLN 16 HG2 -0.23 0.04 0.04 -0.04 2.40 2.21 1rooA9 GLN 16 HG3 -0.04 -0.10 0.12 -0.04 2.39 2.33 1rooA9 GLN 16 HE21 0.04 0.06 -0.06 -0.04 6.97 6.97 1rooA9 GLN 16 HE22 -0.45 -0.03 0.02 -0.04 7.69 7.18 1rooA9 CYS 17 H -0.06 0.58 -0.43 -0.55 8.50 8.04 1rooA9 CYS 17 HA 0.06 -0.00 0.26 -0.75 4.58 4.14 1rooA9 CYS 17 HB2 -0.05 0.01 -0.12 -0.04 2.97 2.77 1rooA9 CYS 17 HB3 0.00 0.26 -0.07 -0.04 2.97 3.12 1rooA9 LYS 18 H -0.13 0.36 -0.13 -0.55 8.42 7.97 1rooA9 LYS 18 HA 0.05 0.23 0.87 -0.75 4.32 4.73 1rooA9 LYS 18 HB2 -0.01 -0.03 0.03 -0.04 1.87 1.83 1rooA9 LYS 18 HB3 0.03 -0.03 0.06 -0.04 1.79 1.81 1rooA9 LYS 18 HG2 0.15 -0.04 0.03 -0.04 1.46 1.55 1rooA9 LYS 18 HG3 0.07 0.06 0.11 -0.04 1.46 1.65 1rooA9 LYS 18 HD2 0.09 -0.05 -0.00 -0.04 1.69 1.69 1rooA9 LYS 18 HD3 0.06 -0.01 0.01 -0.04 1.68 1.70 1rooA9 LYS 18 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.92 1rooA9 LYS 18 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.93 1rooA9 HIS 19 H -0.08 0.49 0.14 -0.55 8.41 8.41 1rooA9 HIS 19 HA 0.02 0.14 0.79 -0.75 4.63 4.82 1rooA9 HIS 19 HB2 0.02 0.02 0.08 -0.04 3.26 3.35 1rooA9 HIS 19 HB3 -0.00 -0.05 0.06 -0.04 3.20 3.16 1rooA9 HIS 19 HD2 -0.07 -0.06 0.03 -0.04 6.97 6.82 1rooA9 HIS 19 HE1 0.06 0.03 -0.07 -0.04 7.75 7.72 1rooA9 SER 20 H 0.04 0.23 0.06 -0.55 8.46 8.25 1rooA9 SER 20 HA 0.07 0.13 0.74 -0.75 4.49 4.67 1rooA9 SER 20 HB2 -0.13 0.13 0.38 -0.04 3.95 4.29 1rooA9 SER 20 HB3 -0.03 -0.04 0.14 -0.04 3.93 3.97 1rooA9 MET 21 H 0.07 0.45 -0.02 -0.55 8.47 8.43 1rooA9 MET 21 HA 0.05 0.12 0.24 -0.75 4.52 4.19 1rooA9 MET 21 HB2 0.03 -0.06 0.11 -0.04 2.15 2.19 1rooA9 MET 21 HB3 0.02 0.02 -0.04 -0.04 2.03 1.99 1rooA9 MET 21 HG2 0.03 0.01 0.02 -0.04 2.63 2.65 1rooA9 MET 21 HG3 0.04 0.06 -0.01 -0.04 2.56 2.60 1rooA9 MET 21 HE3 0.03 -0.05 0.12 -0.04 2.10 2.17 1rooA9 LYS 22 H 0.07 0.14 -0.18 -0.55 8.42 7.89 1rooA9 LYS 22 HA -0.09 0.09 0.28 -0.75 4.32 3.84 1rooA9 LYS 22 HB2 -0.00 0.02 0.07 -0.04 1.87 1.92 1rooA9 LYS 22 HB3 0.04 0.01 -0.03 -0.04 1.79 1.77 1rooA9 LYS 22 HG2 -0.46 -0.04 -0.00 -0.04 1.46 0.91 1rooA9 LYS 22 HG3 -0.17 0.04 0.02 -0.04 1.46 1.31 1rooA9 LYS 22 HD2 -0.10 0.03 -0.01 -0.04 1.69 1.57 1rooA9 LYS 22 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.61 1rooA9 LYS 22 HE2 0.07 -0.02 -0.04 -0.04 2.99 2.96 1rooA9 LYS 22 HE3 -0.09 -0.01 -0.05 -0.04 2.99 2.81 1rooA9 TYR 23 H 0.26 0.42 -0.58 -0.55 8.29 7.84 1rooA9 TYR 23 HA 0.09 -0.02 0.57 -0.75 4.56 4.46 1rooA9 TYR 23 HB2 0.08 0.40 0.31 -0.04 3.06 3.80 1rooA9 TYR 23 HB3 0.10 -0.07 -0.09 -0.04 2.98 2.88 1rooA9 TYR 23 HD2 0.14 -0.01 0.04 -0.04 7.15 7.28 1rooA9 TYR 23 HE2 0.11 0.07 0.05 -0.04 6.85 7.04 1rooA9 ARG 24 H 0.14 0.56 0.02 -0.55 8.46 8.62 1rooA9 ARG 24 HA 0.07 -0.08 0.32 -0.75 4.34 3.89 1rooA9 ARG 24 HB2 0.04 0.18 0.04 -0.04 1.90 2.13 1rooA9 ARG 24 HB3 0.07 0.09 0.04 -0.04 1.80 1.96 1rooA9 ARG 24 HG2 0.04 0.02 -0.08 -0.04 1.67 1.61 1rooA9 ARG 24 HG3 0.03 0.02 0.02 -0.04 1.67 1.69 1rooA9 ARG 24 HD2 0.02 -0.09 -0.21 -0.04 3.22 2.89 1rooA9 ARG 24 HD3 0.02 -0.29 -0.43 -0.04 3.22 2.48 1rooA9 LEU 25 H -0.01 0.84 -0.08 -0.55 8.37 8.57 1rooA9 LEU 25 HA -0.03 -0.04 0.47 -0.75 4.35 4.00 1rooA9 LEU 25 HB2 -0.04 0.16 -0.09 -0.04 1.64 1.63 1rooA9 LEU 25 HB3 -0.05 0.00 -0.00 -0.04 1.64 1.55 1rooA9 LEU 25 HG -0.00 -0.08 -0.19 -0.04 1.64 1.33 1rooA9 LEU 25 HD13 0.00 0.01 -0.06 -0.04 0.93 0.84 1rooA9 LEU 25 HD23 -0.01 0.04 -0.01 -0.04 0.89 0.87 1rooA9 SER 26 H -0.16 0.09 -0.60 -0.55 8.46 7.24 1rooA9 SER 26 HA -0.15 0.20 0.90 -0.75 4.49 4.68 1rooA9 SER 26 HB2 -1.00 0.00 0.19 -0.04 3.95 3.10 1rooA9 SER 26 HB3 -0.38 -0.04 0.06 -0.04 3.93 3.53 1rooA9 PHE 27 H -0.54 0.29 0.27 -0.55 8.34 7.81 1rooA9 PHE 27 HA -0.07 0.02 0.71 -0.75 4.62 4.53 1rooA9 PHE 27 HB2 -0.13 0.05 0.23 -0.04 3.15 3.25 1rooA9 PHE 27 HB3 -0.10 -0.01 0.13 -0.04 3.06 3.03 1rooA9 PHE 27 HD2 -0.56 -0.01 0.04 -0.04 7.28 6.71 1rooA9 PHE 27 HE2 -0.48 -0.01 -0.03 -0.04 7.38 6.82 1rooA9 PHE 27 HZ -0.17 -0.00 -0.02 -0.04 7.32 7.09 1rooA9 CYS 28 H 0.10 0.79 0.20 -0.55 8.50 9.03 1rooA9 CYS 28 HA 0.06 0.15 0.86 -0.75 4.58 4.89 1rooA9 CYS 28 HB2 0.09 0.07 0.09 -0.04 2.97 3.18 1rooA9 CYS 28 HB3 0.06 -0.24 0.18 -0.04 2.97 2.93 1rooA9 ARG 29 H 0.02 0.44 -0.46 -0.55 8.46 7.91 1rooA9 ARG 29 HA 0.01 -0.06 0.47 -0.75 4.34 4.00 1rooA9 ARG 29 HB2 -0.00 -0.00 0.04 -0.04 1.90 1.90 1rooA9 ARG 29 HB3 -0.01 -0.05 0.06 -0.04 1.80 1.75 1rooA9 ARG 29 HG2 -0.03 -0.02 -0.46 -0.04 1.67 1.11 1rooA9 ARG 29 HG3 -0.03 -0.08 -0.49 -0.04 1.67 1.04 1rooA9 ARG 29 HD2 -0.05 0.04 0.05 -0.04 3.22 3.23 1rooA9 ARG 29 HD3 -0.01 -0.01 0.03 -0.04 3.22 3.18 1rooA9 LYS 30 H 0.02 -0.04 -1.24 -0.55 8.42 6.60 1rooA9 LYS 30 HA 0.01 0.30 0.37 -0.75 4.32 4.24 1rooA9 LYS 30 HB2 0.01 0.07 -0.03 -0.04 1.87 1.88 1rooA9 LYS 30 HB3 0.01 -0.10 -0.09 -0.04 1.79 1.57 1rooA9 LYS 30 HG2 0.02 0.00 -0.05 -0.04 1.46 1.39 1rooA9 LYS 30 HG3 0.03 -0.10 -0.08 -0.04 1.46 1.27 1rooA9 LYS 30 HD2 0.01 0.20 -0.42 -0.04 1.69 1.43 1rooA9 LYS 30 HD3 0.01 0.03 -0.07 -0.04 1.68 1.61 1rooA9 LYS 30 HE2 0.02 -0.17 0.06 -0.04 2.99 2.85 1rooA9 LYS 30 HE3 0.03 -0.05 0.13 -0.04 2.99 3.05 1rooA9 THR 31 H 0.02 0.11 -0.16 -0.55 8.28 7.70 1rooA9 THR 31 HA 0.01 0.22 0.33 -0.75 4.39 4.19 1rooA9 THR 31 HB 0.01 -0.19 -0.17 -0.04 4.32 3.93 1rooA9 THR 31 HG23 0.00 -0.00 -0.17 -0.04 1.22 1.01 1rooA9 CYS 32 H 0.02 -0.03 0.13 -0.55 8.50 8.07 1rooA9 CYS 32 HA 0.00 0.08 0.37 -0.75 4.58 4.28 1rooA9 CYS 32 HB2 0.03 -0.08 0.13 -0.04 2.97 3.01 1rooA9 CYS 32 HB3 0.04 0.05 -0.16 -0.04 2.97 2.86 1rooA9 GLY 33 H 0.02 0.15 -0.14 -0.55 8.43 7.92 1rooA9 GLY 33 HA2 0.02 0.33 0.89 -0.51 4.01 4.74 1rooA9 GLY 33 HA3 0.03 -0.08 0.25 -0.51 4.01 3.70 1rooA9 THR 34 H 0.01 0.08 0.08 -0.55 8.28 7.90 1rooA9 THR 34 HA 0.00 0.11 0.40 -0.75 4.39 4.15 1rooA9 THR 34 HB 0.01 -0.09 -0.41 -0.04 4.32 3.78 1rooA9 THR 34 HG23 0.01 -0.00 -0.32 -0.04 1.22 0.87 1rooA9 CYS 35 H -0.00 0.10 -0.23 -0.55 8.50 7.82 1rooA9 CYS 35 HA -0.01 -0.02 0.09 -0.75 4.58 3.89 1rooA9 CYS 35 HB2 -0.00 0.17 -0.12 -0.04 2.97 2.98 1rooA9 CYS 35 HB3 -0.01 -0.02 0.02 -0.04 2.97 2.92