============================================================================= 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 16.021 -4.166 20.105 -99.200 -91.000 HIS 19 0.900 11.763 -3.121 19.876 -99.200 -91.000 TYR 23 0.840 16.208 0.119 10.999 -99.200 -91.000 PHE 27 1.000 17.016 1.286 6.732 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rooA13 ARG 1 HA -0.00 -0.08 0.20 -0.75 4.34 3.71 1rooA13 ARG 1 HB2 -0.00 -0.04 0.07 -0.04 1.90 1.89 1rooA13 ARG 1 HB3 -0.00 0.03 -0.12 -0.04 1.80 1.67 1rooA13 ARG 1 HG2 -0.00 -0.00 0.00 -0.04 1.67 1.63 1rooA13 ARG 1 HG3 -0.01 0.03 0.01 -0.04 1.67 1.66 1rooA13 ARG 1 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 1rooA13 ARG 1 HD3 -0.00 -0.01 0.04 -0.04 3.22 3.20 1rooA13 SER 2 H -0.00 0.17 0.08 -0.55 8.46 8.16 1rooA13 SER 2 HA 0.00 0.15 0.85 -0.75 4.49 4.74 1rooA13 SER 2 HB2 0.00 0.00 -0.07 -0.04 3.95 3.84 1rooA13 SER 2 HB3 -0.00 0.03 -0.07 -0.04 3.93 3.85 1rooA13 CYS 3 H 0.00 0.12 0.07 -0.55 8.50 8.15 1rooA13 CYS 3 HA 0.01 0.19 0.53 -0.75 4.58 4.56 1rooA13 CYS 3 HB2 0.01 -0.12 0.22 -0.04 2.97 3.03 1rooA13 CYS 3 HB3 0.01 0.06 0.11 -0.04 2.97 3.11 1rooA13 ILE 4 H 0.01 0.37 0.01 -0.55 8.25 8.09 1rooA13 ILE 4 HA 0.01 0.03 0.51 -0.75 4.18 3.98 1rooA13 ILE 4 HB 0.01 0.00 -0.00 -0.04 1.89 1.86 1rooA13 ILE 4 HG12 0.00 0.21 -0.15 -0.04 1.49 1.52 1rooA13 ILE 4 HG13 0.01 -0.00 -0.29 -0.04 1.21 0.88 1rooA13 ILE 4 HG23 0.01 -0.02 -0.36 -0.04 0.93 0.51 1rooA13 ILE 4 HD13 0.00 -0.01 -0.11 -0.04 0.88 0.72 1rooA13 ASP 5 H 0.02 0.18 0.09 -0.55 8.40 8.15 1rooA13 ASP 5 HA 0.04 0.32 0.93 -0.75 4.63 5.17 1rooA13 ASP 5 HB2 0.05 0.36 -0.15 -0.04 2.71 2.94 1rooA13 ASP 5 HB3 0.03 -0.30 -0.09 -0.04 2.70 2.31 1rooA13 THR 6 H 0.10 0.63 0.44 -0.55 8.28 8.90 1rooA13 THR 6 HA 0.04 0.12 0.73 -0.75 4.39 4.53 1rooA13 THR 6 HB 0.24 -0.03 0.10 -0.04 4.32 4.58 1rooA13 THR 6 HG23 0.06 -0.01 0.05 -0.04 1.22 1.28 1rooA13 ILE 7 H 0.08 0.37 0.24 -0.55 8.25 8.39 1rooA13 ILE 7 HA -0.02 0.13 0.49 -0.75 4.18 4.03 1rooA13 ILE 7 HB -0.15 -0.03 0.00 -0.04 1.89 1.67 1rooA13 ILE 7 HG12 -0.87 0.03 -0.05 -0.04 1.49 0.57 1rooA13 ILE 7 HG13 -0.12 -0.09 0.12 -0.04 1.21 1.08 1rooA13 ILE 7 HG23 -0.09 0.01 -0.23 -0.04 0.93 0.57 1rooA13 ILE 7 HD13 -0.33 0.00 -0.31 -0.04 0.88 0.20 1rooA13 PRO 8 HA 0.04 0.22 0.71 -0.51 4.44 4.90 1rooA13 PRO 8 HB2 0.02 -0.01 0.19 -0.04 2.28 2.44 1rooA13 PRO 8 HB3 0.02 0.13 -0.02 -0.04 2.02 2.11 1rooA13 PRO 8 HG2 0.00 -0.07 0.07 -0.04 2.03 1.99 1rooA13 PRO 8 HG3 0.00 0.17 0.03 -0.04 2.03 2.20 1rooA13 PRO 8 HD2 -0.02 -0.05 -0.03 -0.04 3.68 3.54 1rooA13 PRO 8 HD3 -0.01 0.26 0.09 -0.04 3.65 3.95 1rooA13 LYS 9 H 0.02 0.19 0.16 -0.55 8.42 8.23 1rooA13 LYS 9 HA 0.03 0.27 0.47 -0.75 4.32 4.34 1rooA13 LYS 9 HB2 0.02 -0.02 0.19 -0.04 1.87 2.01 1rooA13 LYS 9 HB3 0.01 -0.01 0.09 -0.04 1.79 1.84 1rooA13 LYS 9 HG2 0.01 0.01 -0.04 -0.04 1.46 1.39 1rooA13 LYS 9 HG3 0.02 0.12 0.17 -0.04 1.46 1.73 1rooA13 LYS 9 HD2 0.01 -0.02 0.05 -0.04 1.69 1.69 1rooA13 LYS 9 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 1rooA13 LYS 9 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1rooA13 LYS 9 HE3 0.01 -0.02 0.04 -0.04 2.99 2.98 1rooA13 SER 10 H -0.00 0.00 -0.58 -0.55 8.46 7.33 1rooA13 SER 10 HA -0.01 0.06 0.32 -0.75 4.49 4.11 1rooA13 SER 10 HB2 -0.05 0.02 -0.06 -0.04 3.95 3.83 1rooA13 SER 10 HB3 -0.03 0.05 0.03 -0.04 3.93 3.94 1rooA13 ARG 11 H -0.01 0.61 -0.37 -0.55 8.46 8.14 1rooA13 ARG 11 HA 0.02 0.16 0.69 -0.75 4.34 4.46 1rooA13 ARG 11 HB2 -0.16 0.00 0.01 -0.04 1.90 1.71 1rooA13 ARG 11 HB3 0.03 -0.02 0.12 -0.04 1.80 1.90 1rooA13 ARG 11 HG2 -0.07 0.12 -0.27 -0.04 1.67 1.41 1rooA13 ARG 11 HG3 -0.12 -0.12 -0.37 -0.04 1.67 1.02 1rooA13 ARG 11 HD2 -0.18 0.01 -0.08 -0.04 3.22 2.93 1rooA13 ARG 11 HD3 -0.50 -0.01 -0.07 -0.04 3.22 2.61 1rooA13 CYS 12 H 0.04 0.56 -0.40 -0.55 8.50 8.16 1rooA13 CYS 12 HA 0.14 0.04 0.72 -0.75 4.58 4.72 1rooA13 CYS 12 HB2 0.08 -0.03 -0.61 -0.04 2.97 2.37 1rooA13 CYS 12 HB3 0.07 -0.05 -0.17 -0.04 2.97 2.78 1rooA13 THR 13 H 0.04 0.07 0.17 -0.55 8.28 8.01 1rooA13 THR 13 HA 0.02 0.27 0.78 -0.75 4.39 4.70 1rooA13 THR 13 HB 0.01 0.04 0.10 -0.04 4.32 4.43 1rooA13 THR 13 HG23 0.01 0.06 -0.37 -0.04 1.22 0.88 1rooA13 ALA 14 H 0.01 0.27 0.14 -0.55 8.40 8.27 1rooA13 ALA 14 HA -0.03 0.11 0.32 -0.75 4.34 3.99 1rooA13 ALA 14 HB3 -0.01 0.05 0.09 -0.04 1.41 1.50 1rooA13 PHE 15 H 0.05 -0.00 -0.68 -0.55 8.34 7.16 1rooA13 PHE 15 HA -0.82 0.13 0.47 -0.75 4.62 3.65 1rooA13 PHE 15 HB2 -0.12 -0.00 0.06 -0.04 3.15 3.04 1rooA13 PHE 15 HB3 -0.13 0.00 0.03 -0.04 3.06 2.92 1rooA13 PHE 15 HD2 -0.04 -0.01 -0.09 -0.04 7.28 7.11 1rooA13 PHE 15 HE2 0.08 0.03 -0.01 -0.04 7.38 7.43 1rooA13 PHE 15 HZ 0.08 0.03 0.00 -0.04 7.32 7.38 1rooA13 GLN 16 H 0.02 0.09 0.04 -0.55 8.47 8.07 1rooA13 GLN 16 HA -0.20 0.14 0.69 -0.75 4.36 4.24 1rooA13 GLN 16 HB2 0.01 0.04 0.15 -0.04 2.15 2.31 1rooA13 GLN 16 HB3 -0.78 0.01 0.16 -0.04 2.02 1.37 1rooA13 GLN 16 HG2 -0.07 0.00 -0.12 -0.04 2.40 2.17 1rooA13 GLN 16 HG3 0.00 -0.11 -0.04 -0.04 2.39 2.20 1rooA13 GLN 16 HE21 0.04 -0.11 -0.16 -0.04 6.97 6.69 1rooA13 GLN 16 HE22 0.10 -0.02 0.03 -0.04 7.69 7.75 1rooA13 CYS 17 H -0.04 0.57 -0.18 -0.55 8.50 8.31 1rooA13 CYS 17 HA 0.08 0.05 0.38 -0.75 4.58 4.34 1rooA13 CYS 17 HB2 0.03 -0.12 -0.31 -0.04 2.97 2.53 1rooA13 CYS 17 HB3 -0.01 -0.02 -0.15 -0.04 2.97 2.75 1rooA13 LYS 18 H -0.14 0.28 -0.27 -0.55 8.42 7.74 1rooA13 LYS 18 HA 0.01 0.21 0.84 -0.75 4.32 4.62 1rooA13 LYS 18 HB2 -0.14 0.21 0.17 -0.04 1.87 2.07 1rooA13 LYS 18 HB3 0.05 -0.04 -0.01 -0.04 1.79 1.76 1rooA13 LYS 18 HG2 -0.01 0.07 -0.30 -0.04 1.46 1.18 1rooA13 LYS 18 HG3 -0.03 -0.07 -0.02 -0.04 1.46 1.30 1rooA13 LYS 18 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 1rooA13 LYS 18 HD3 0.01 0.00 -0.03 -0.04 1.68 1.62 1rooA13 LYS 18 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.91 1rooA13 LYS 18 HE3 0.05 0.01 -0.02 -0.04 2.99 2.98 1rooA13 HIS 19 H -0.33 0.52 0.14 -0.55 8.41 8.20 1rooA13 HIS 19 HA -0.16 0.08 0.56 -0.75 4.63 4.36 1rooA13 HIS 19 HB2 -0.48 0.13 0.17 -0.04 3.26 3.05 1rooA13 HIS 19 HB3 -0.35 -0.07 0.20 -0.04 3.20 2.94 1rooA13 HIS 19 HD2 -2.61 -0.04 0.05 -0.04 6.97 4.33 1rooA13 HIS 19 HE1 -0.16 -0.00 -0.04 -0.04 7.75 7.50 1rooA13 SER 20 H -0.02 0.23 -0.58 -0.55 8.46 7.54 1rooA13 SER 20 HA 0.02 0.15 0.84 -0.75 4.49 4.75 1rooA13 SER 20 HB2 -0.23 0.16 0.21 -0.04 3.95 4.06 1rooA13 SER 20 HB3 0.06 -0.09 0.10 -0.04 3.93 3.96 1rooA13 MET 21 H 0.04 0.25 0.03 -0.55 8.47 8.24 1rooA13 MET 21 HA 0.05 0.17 0.42 -0.75 4.52 4.40 1rooA13 MET 21 HB2 0.02 -0.03 0.07 -0.04 2.15 2.18 1rooA13 MET 21 HB3 0.02 0.06 0.04 -0.04 2.03 2.10 1rooA13 MET 21 HG2 0.01 0.03 0.03 -0.04 2.63 2.66 1rooA13 MET 21 HG3 0.02 0.09 0.03 -0.04 2.56 2.65 1rooA13 MET 21 HE3 0.01 0.00 -0.27 -0.04 2.10 1.81 1rooA13 LYS 22 H 0.09 0.11 -0.21 -0.55 8.42 7.85 1rooA13 LYS 22 HA -0.04 0.14 0.37 -0.75 4.32 4.04 1rooA13 LYS 22 HB2 0.02 -0.00 0.07 -0.04 1.87 1.91 1rooA13 LYS 22 HB3 0.05 0.02 -0.04 -0.04 1.79 1.79 1rooA13 LYS 22 HG2 -0.12 0.05 0.02 -0.04 1.46 1.37 1rooA13 LYS 22 HG3 -0.08 0.02 -0.00 -0.04 1.46 1.36 1rooA13 LYS 22 HD2 -0.32 0.01 -0.06 -0.04 1.69 1.28 1rooA13 LYS 22 HD3 -0.55 -0.07 -0.05 -0.04 1.68 0.97 1rooA13 LYS 22 HE2 -0.44 0.01 -0.03 -0.04 2.99 2.48 1rooA13 LYS 22 HE3 -0.25 0.04 -0.01 -0.04 2.99 2.72 1rooA13 TYR 23 H 0.31 0.28 -0.61 -0.55 8.29 7.72 1rooA13 TYR 23 HA 0.23 -0.01 0.61 -0.75 4.56 4.64 1rooA13 TYR 23 HB2 0.10 0.31 0.30 -0.04 3.06 3.72 1rooA13 TYR 23 HB3 0.13 0.01 -0.01 -0.04 2.98 3.08 1rooA13 TYR 23 HD2 0.14 -0.05 -0.02 -0.04 7.15 7.18 1rooA13 TYR 23 HE2 0.10 0.05 0.04 -0.04 6.85 7.01 1rooA13 ARG 24 H 0.17 0.45 0.06 -0.55 8.46 8.59 1rooA13 ARG 24 HA 0.09 -0.12 0.35 -0.75 4.34 3.90 1rooA13 ARG 24 HB2 0.05 0.16 0.16 -0.04 1.90 2.23 1rooA13 ARG 24 HB3 0.08 0.22 0.18 -0.04 1.80 2.24 1rooA13 ARG 24 HG2 0.05 0.03 0.07 -0.04 1.67 1.78 1rooA13 ARG 24 HG3 0.06 -0.01 0.27 -0.04 1.67 1.95 1rooA13 ARG 24 HD2 0.02 -0.11 0.03 -0.04 3.22 3.12 1rooA13 ARG 24 HD3 0.03 0.15 -0.19 -0.04 3.22 3.16 1rooA13 LEU 25 H 0.03 0.73 -0.03 -0.55 8.37 8.55 1rooA13 LEU 25 HA -0.00 0.15 0.47 -0.75 4.35 4.21 1rooA13 LEU 25 HB2 -0.01 0.14 0.05 -0.04 1.64 1.78 1rooA13 LEU 25 HB3 -0.02 -0.05 0.06 -0.04 1.64 1.59 1rooA13 LEU 25 HG 0.01 0.06 -0.04 -0.04 1.64 1.63 1rooA13 LEU 25 HD13 0.01 -0.03 0.01 -0.04 0.93 0.88 1rooA13 LEU 25 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.86 1rooA13 SER 26 H -0.05 0.07 -0.77 -0.55 8.46 7.17 1rooA13 SER 26 HA -0.08 0.15 0.69 -0.75 4.49 4.49 1rooA13 SER 26 HB2 -0.31 0.18 0.11 -0.04 3.95 3.90 1rooA13 SER 26 HB3 -0.28 -0.07 0.01 -0.04 3.93 3.55 1rooA13 PHE 27 H -0.19 0.39 0.35 -0.55 8.34 8.33 1rooA13 PHE 27 HA -0.10 -0.00 0.74 -0.75 4.62 4.51 1rooA13 PHE 27 HB2 -0.21 0.00 0.26 -0.04 3.15 3.16 1rooA13 PHE 27 HB3 -0.13 0.11 0.07 -0.04 3.06 3.07 1rooA13 PHE 27 HD2 -0.99 -0.05 0.06 -0.04 7.28 6.25 1rooA13 PHE 27 HE2 -0.48 -0.01 -0.03 -0.04 7.38 6.81 1rooA13 PHE 27 HZ -0.15 -0.01 -0.03 -0.04 7.32 7.10 1rooA13 CYS 28 H 0.13 0.73 0.18 -0.55 8.50 8.99 1rooA13 CYS 28 HA 0.07 0.10 0.76 -0.75 4.58 4.75 1rooA13 CYS 28 HB2 0.10 0.16 0.05 -0.04 2.97 3.23 1rooA13 CYS 28 HB3 0.07 -0.29 0.21 -0.04 2.97 2.91 1rooA13 ARG 29 H 0.03 0.35 -0.44 -0.55 8.46 7.84 1rooA13 ARG 29 HA 0.02 0.06 0.14 -0.75 4.34 3.80 1rooA13 ARG 29 HB2 0.01 0.27 0.09 -0.04 1.90 2.22 1rooA13 ARG 29 HB3 0.00 -0.02 0.08 -0.04 1.80 1.82 1rooA13 ARG 29 HG2 -0.00 0.06 -0.26 -0.04 1.67 1.43 1rooA13 ARG 29 HG3 -0.01 -0.14 -0.43 -0.04 1.67 1.05 1rooA13 ARG 29 HD2 -0.03 0.21 0.03 -0.04 3.22 3.39 1rooA13 ARG 29 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.15 1rooA13 LYS 30 H 0.03 -0.05 -1.55 -0.55 8.42 6.30 1rooA13 LYS 30 HA 0.01 0.18 -0.01 -0.75 4.32 3.75 1rooA13 LYS 30 HB2 0.01 0.06 -0.11 -0.04 1.87 1.80 1rooA13 LYS 30 HB3 0.02 -0.11 -0.23 -0.04 1.79 1.43 1rooA13 LYS 30 HG2 0.02 -0.00 -0.07 -0.04 1.46 1.37 1rooA13 LYS 30 HG3 0.03 -0.04 -0.09 -0.04 1.46 1.33 1rooA13 LYS 30 HD2 0.03 -0.15 0.05 -0.04 1.69 1.57 1rooA13 LYS 30 HD3 0.02 0.14 -0.39 -0.04 1.68 1.41 1rooA13 LYS 30 HE2 0.01 0.10 -0.09 -0.04 2.99 2.97 1rooA13 LYS 30 HE3 0.02 -0.05 -0.01 -0.04 2.99 2.90 1rooA13 THR 31 H 0.03 0.33 -0.02 -0.55 8.28 8.07 1rooA13 THR 31 HA 0.02 0.05 0.51 -0.75 4.39 4.21 1rooA13 THR 31 HB 0.02 -0.20 0.03 -0.04 4.32 4.13 1rooA13 THR 31 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.10 1rooA13 CYS 32 H 0.03 0.07 0.16 -0.55 8.50 8.21 1rooA13 CYS 32 HA 0.03 0.07 0.33 -0.75 4.58 4.25 1rooA13 CYS 32 HB2 0.05 -0.12 0.16 -0.04 2.97 3.02 1rooA13 CYS 32 HB3 0.06 0.09 -0.12 -0.04 2.97 2.96 1rooA13 GLY 33 H 0.04 0.09 -0.25 -0.55 8.43 7.76 1rooA13 GLY 33 HA2 0.05 -0.09 0.47 -0.51 4.01 3.93 1rooA13 GLY 33 HA3 0.04 0.06 -0.19 -0.51 4.01 3.41 1rooA13 THR 34 H 0.02 -0.14 -0.39 -0.55 8.28 7.22 1rooA13 THR 34 HA 0.01 0.10 0.32 -0.75 4.39 4.06 1rooA13 THR 34 HB 0.01 -0.00 0.04 -0.04 4.32 4.32 1rooA13 THR 34 HG23 0.01 0.02 0.07 -0.04 1.22 1.27 1rooA13 CYS 35 H 0.01 0.57 -0.02 -0.55 8.50 8.52 1rooA13 CYS 35 HA 0.01 0.10 0.28 -0.75 4.58 4.22 1rooA13 CYS 35 HB2 0.01 0.01 -0.54 -0.04 2.97 2.41 1rooA13 CYS 35 HB3 0.01 0.01 0.09 -0.04 2.97 3.04