============================================================================= 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 14.714 -3.953 19.931 -99.200 -91.000 HIS 19 0.900 10.477 -2.949 19.278 -99.200 -91.000 TYR 23 0.840 16.571 0.604 10.973 -99.200 -91.000 PHE 27 1.000 16.860 1.536 6.258 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rooA16 ARG 1 HA 0.00 -0.05 0.21 -0.75 4.34 3.75 1rooA16 ARG 1 HB2 0.00 -0.04 0.07 -0.04 1.90 1.88 1rooA16 ARG 1 HB3 0.00 -0.02 0.14 -0.04 1.80 1.88 1rooA16 ARG 1 HG2 0.00 -0.01 -0.00 -0.04 1.67 1.62 1rooA16 ARG 1 HG3 0.00 -0.04 0.01 -0.04 1.67 1.60 1rooA16 ARG 1 HD2 0.00 -0.04 -0.05 -0.04 3.22 3.09 1rooA16 ARG 1 HD3 0.00 0.16 -0.38 -0.04 3.22 2.97 1rooA16 SER 2 H 0.00 0.05 0.11 -0.55 8.46 8.08 1rooA16 SER 2 HA 0.00 0.15 0.78 -0.75 4.49 4.67 1rooA16 SER 2 HB2 0.01 0.09 0.12 -0.04 3.95 4.13 1rooA16 SER 2 HB3 0.00 -0.01 0.06 -0.04 3.93 3.95 1rooA16 CYS 3 H 0.01 0.13 0.11 -0.55 8.50 8.20 1rooA16 CYS 3 HA 0.01 0.13 0.61 -0.75 4.58 4.57 1rooA16 CYS 3 HB2 0.01 0.12 0.11 -0.04 2.97 3.17 1rooA16 CYS 3 HB3 0.01 -0.07 0.10 -0.04 2.97 2.96 1rooA16 ILE 4 H 0.02 0.14 -0.03 -0.55 8.25 7.82 1rooA16 ILE 4 HA 0.01 0.16 0.54 -0.75 4.18 4.14 1rooA16 ILE 4 HB 0.01 -0.12 0.13 -0.04 1.89 1.87 1rooA16 ILE 4 HG12 0.01 -0.06 -0.08 -0.04 1.49 1.32 1rooA16 ILE 4 HG13 0.02 0.24 -0.22 -0.04 1.21 1.21 1rooA16 ILE 4 HG23 0.01 0.04 -0.31 -0.04 0.93 0.62 1rooA16 ILE 4 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.82 1rooA16 ASP 5 H 0.02 0.16 0.11 -0.55 8.40 8.13 1rooA16 ASP 5 HA 0.04 0.26 0.82 -0.75 4.63 4.99 1rooA16 ASP 5 HB2 0.02 -0.06 0.01 -0.04 2.71 2.63 1rooA16 ASP 5 HB3 0.01 0.07 -0.09 -0.04 2.70 2.65 1rooA16 THR 6 H 0.03 0.29 0.30 -0.55 8.28 8.35 1rooA16 THR 6 HA -0.01 0.15 0.81 -0.75 4.39 4.58 1rooA16 THR 6 HB -0.02 -0.11 0.24 -0.04 4.32 4.39 1rooA16 THR 6 HG23 0.02 -0.01 0.03 -0.04 1.22 1.22 1rooA16 ILE 7 H -0.03 0.34 0.34 -0.55 8.25 8.35 1rooA16 ILE 7 HA -0.06 0.14 0.56 -0.75 4.18 4.06 1rooA16 ILE 7 HB -0.12 -0.01 0.05 -0.04 1.89 1.77 1rooA16 ILE 7 HG12 -0.62 0.05 -0.05 -0.04 1.49 0.83 1rooA16 ILE 7 HG13 -0.36 -0.11 0.09 -0.04 1.21 0.79 1rooA16 ILE 7 HG23 -0.21 0.02 -0.17 -0.04 0.93 0.53 1rooA16 ILE 7 HD13 -0.03 0.00 -0.32 -0.04 0.88 0.49 1rooA16 PRO 8 HA 0.04 0.19 0.72 -0.51 4.44 4.88 1rooA16 PRO 8 HB2 0.02 -0.03 0.21 -0.04 2.28 2.43 1rooA16 PRO 8 HB3 0.02 0.11 0.11 -0.04 2.02 2.22 1rooA16 PRO 8 HG2 0.00 0.11 0.05 -0.04 2.03 2.15 1rooA16 PRO 8 HG3 0.00 0.10 -0.04 -0.04 2.03 2.05 1rooA16 PRO 8 HD2 -0.01 -0.04 0.01 -0.04 3.68 3.60 1rooA16 PRO 8 HD3 -0.03 0.22 0.18 -0.04 3.65 3.99 1rooA16 LYS 9 H 0.03 0.19 0.16 -0.55 8.42 8.25 1rooA16 LYS 9 HA 0.05 0.29 0.45 -0.75 4.32 4.36 1rooA16 LYS 9 HB2 0.02 -0.02 0.20 -0.04 1.87 2.03 1rooA16 LYS 9 HB3 0.02 -0.02 0.09 -0.04 1.79 1.84 1rooA16 LYS 9 HG2 0.02 0.01 0.03 -0.04 1.46 1.48 1rooA16 LYS 9 HG3 0.02 0.04 -0.04 -0.04 1.46 1.44 1rooA16 LYS 9 HD2 0.03 0.23 0.24 -0.04 1.69 2.16 1rooA16 LYS 9 HD3 0.02 -0.04 0.09 -0.04 1.68 1.71 1rooA16 LYS 9 HE2 0.02 0.01 0.07 -0.04 2.99 3.04 1rooA16 LYS 9 HE3 0.02 -0.07 0.09 -0.04 2.99 2.98 1rooA16 SER 10 H 0.02 -0.05 -0.76 -0.55 8.46 7.13 1rooA16 SER 10 HA 0.01 0.04 0.34 -0.75 4.49 4.14 1rooA16 SER 10 HB2 -0.01 0.02 -0.02 -0.04 3.95 3.90 1rooA16 SER 10 HB3 -0.01 0.04 0.02 -0.04 3.93 3.94 1rooA16 ARG 11 H 0.05 0.61 -0.21 -0.55 8.46 8.36 1rooA16 ARG 11 HA 0.11 0.15 0.68 -0.75 4.34 4.52 1rooA16 ARG 11 HB2 0.05 -0.01 0.02 -0.04 1.90 1.92 1rooA16 ARG 11 HB3 0.18 -0.02 0.15 -0.04 1.80 2.08 1rooA16 ARG 11 HG2 0.03 0.07 -0.11 -0.04 1.67 1.63 1rooA16 ARG 11 HG3 -0.00 -0.15 -0.61 -0.04 1.67 0.87 1rooA16 ARG 11 HD2 -0.07 0.01 -0.06 -0.04 3.22 3.06 1rooA16 ARG 11 HD3 -0.16 -0.02 -0.07 -0.04 3.22 2.94 1rooA16 CYS 12 H 0.10 0.64 -0.35 -0.55 8.50 8.34 1rooA16 CYS 12 HA 0.23 0.05 0.76 -0.75 4.58 4.86 1rooA16 CYS 12 HB2 0.09 -0.14 -0.71 -0.04 2.97 2.17 1rooA16 CYS 12 HB3 0.11 -0.03 -0.25 -0.04 2.97 2.76 1rooA16 THR 13 H 0.09 0.12 0.21 -0.55 8.28 8.15 1rooA16 THR 13 HA 0.04 0.25 0.78 -0.75 4.39 4.71 1rooA16 THR 13 HB 0.04 0.06 0.11 -0.04 4.32 4.48 1rooA16 THR 13 HG23 0.05 0.08 -0.37 -0.04 1.22 0.93 1rooA16 ALA 14 H 0.02 0.27 0.15 -0.55 8.40 8.30 1rooA16 ALA 14 HA -0.02 0.14 0.31 -0.75 4.34 4.02 1rooA16 ALA 14 HB3 0.00 0.05 0.09 -0.04 1.41 1.51 1rooA16 PHE 15 H 0.07 -0.04 -0.77 -0.55 8.34 7.06 1rooA16 PHE 15 HA -0.71 0.17 0.51 -0.75 4.62 3.84 1rooA16 PHE 15 HB2 -0.11 0.03 0.05 -0.04 3.15 3.07 1rooA16 PHE 15 HB3 -0.11 -0.05 0.07 -0.04 3.06 2.93 1rooA16 PHE 15 HD2 -0.03 -0.01 -0.08 -0.04 7.28 7.12 1rooA16 PHE 15 HE2 0.09 0.02 -0.02 -0.04 7.38 7.42 1rooA16 PHE 15 HZ 0.08 0.03 -0.01 -0.04 7.32 7.37 1rooA16 GLN 16 H 0.07 0.06 0.05 -0.55 8.47 8.10 1rooA16 GLN 16 HA -0.13 0.02 0.51 -0.75 4.36 4.00 1rooA16 GLN 16 HB2 0.11 -0.27 0.25 -0.04 2.15 2.20 1rooA16 GLN 16 HB3 0.00 0.08 0.13 -0.04 2.02 2.19 1rooA16 GLN 16 HG2 0.09 -0.07 0.06 -0.04 2.40 2.43 1rooA16 GLN 16 HG3 0.10 0.02 -0.09 -0.04 2.39 2.39 1rooA16 GLN 16 HE21 -0.05 0.00 0.01 -0.04 6.97 6.90 1rooA16 GLN 16 HE22 0.10 0.00 -0.08 -0.04 7.69 7.66 1rooA16 CYS 17 H 0.00 0.63 -0.07 -0.55 8.50 8.52 1rooA16 CYS 17 HA 0.04 -0.06 0.17 -0.75 4.58 3.98 1rooA16 CYS 17 HB2 -0.01 -0.02 -0.13 -0.04 2.97 2.77 1rooA16 CYS 17 HB3 0.02 0.37 -0.27 -0.04 2.97 3.05 1rooA16 LYS 18 H -0.17 0.23 -0.49 -0.55 8.42 7.44 1rooA16 LYS 18 HA -0.01 0.20 0.77 -0.75 4.32 4.52 1rooA16 LYS 18 HB2 -0.08 -0.01 0.11 -0.04 1.87 1.84 1rooA16 LYS 18 HB3 -0.20 -0.03 0.12 -0.04 1.79 1.64 1rooA16 LYS 18 HG2 0.10 -0.04 -0.02 -0.04 1.46 1.45 1rooA16 LYS 18 HG3 0.02 0.05 0.08 -0.04 1.46 1.56 1rooA16 LYS 18 HD2 0.04 -0.05 -0.01 -0.04 1.69 1.63 1rooA16 LYS 18 HD3 0.03 -0.02 0.00 -0.04 1.68 1.65 1rooA16 LYS 18 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.92 1rooA16 LYS 18 HE3 0.00 0.08 -0.01 -0.04 2.99 3.02 1rooA16 HIS 19 H -0.32 0.47 0.00 -0.55 8.41 8.02 1rooA16 HIS 19 HA -0.18 0.12 0.76 -0.75 4.63 4.58 1rooA16 HIS 19 HB2 -0.55 0.05 0.17 -0.04 3.26 2.89 1rooA16 HIS 19 HB3 -0.38 -0.07 0.07 -0.04 3.20 2.78 1rooA16 HIS 19 HD2 -2.44 -0.05 0.02 -0.04 6.97 4.45 1rooA16 HIS 19 HE1 -0.14 0.02 -0.05 -0.04 7.75 7.53 1rooA16 SER 20 H -0.12 0.28 0.24 -0.55 8.46 8.32 1rooA16 SER 20 HA -0.07 0.08 0.62 -0.75 4.49 4.36 1rooA16 SER 20 HB2 -0.23 -0.01 0.33 -0.04 3.95 4.01 1rooA16 SER 20 HB3 -0.48 -0.05 0.15 -0.04 3.93 3.51 1rooA16 MET 21 H -0.02 0.61 0.13 -0.55 8.47 8.65 1rooA16 MET 21 HA -0.00 0.16 0.26 -0.75 4.52 4.18 1rooA16 MET 21 HB2 -0.01 -0.09 0.13 -0.04 2.15 2.14 1rooA16 MET 21 HB3 -0.01 0.02 -0.01 -0.04 2.03 1.98 1rooA16 MET 21 HG2 -0.01 0.05 0.02 -0.04 2.63 2.64 1rooA16 MET 21 HG3 -0.02 0.18 0.03 -0.04 2.56 2.71 1rooA16 MET 21 HE3 -0.03 0.03 0.13 -0.04 2.10 2.19 1rooA16 LYS 22 H 0.01 0.15 -0.18 -0.55 8.42 7.84 1rooA16 LYS 22 HA -0.08 0.10 0.24 -0.75 4.32 3.82 1rooA16 LYS 22 HB2 -0.04 0.04 0.05 -0.04 1.87 1.88 1rooA16 LYS 22 HB3 0.01 -0.01 -0.02 -0.04 1.79 1.73 1rooA16 LYS 22 HG2 -0.42 -0.03 -0.12 -0.04 1.46 0.84 1rooA16 LYS 22 HG3 -0.16 0.04 0.01 -0.04 1.46 1.31 1rooA16 LYS 22 HD2 -0.05 0.02 -0.02 -0.04 1.69 1.60 1rooA16 LYS 22 HD3 -0.06 -0.01 -0.04 -0.04 1.68 1.53 1rooA16 LYS 22 HE2 -0.18 -0.02 -0.04 -0.04 2.99 2.71 1rooA16 LYS 22 HE3 -0.09 0.03 -0.02 -0.04 2.99 2.87 1rooA16 TYR 23 H 0.16 0.34 -0.66 -0.55 8.29 7.58 1rooA16 TYR 23 HA -0.41 -0.01 0.56 -0.75 4.56 3.95 1rooA16 TYR 23 HB2 -0.04 0.36 0.20 -0.04 3.06 3.54 1rooA16 TYR 23 HB3 0.03 -0.11 -0.10 -0.04 2.98 2.76 1rooA16 TYR 23 HD2 0.02 -0.00 0.03 -0.04 7.15 7.16 1rooA16 TYR 23 HE2 0.11 0.06 0.04 -0.04 6.85 7.02 1rooA16 ARG 24 H 0.08 0.69 -0.02 -0.55 8.46 8.65 1rooA16 ARG 24 HA 0.05 -0.15 0.26 -0.75 4.34 3.75 1rooA16 ARG 24 HB2 0.02 0.08 0.12 -0.04 1.90 2.08 1rooA16 ARG 24 HB3 0.03 0.08 0.07 -0.04 1.80 1.94 1rooA16 ARG 24 HG2 0.00 -0.02 -0.05 -0.04 1.67 1.57 1rooA16 ARG 24 HG3 0.00 -0.05 -0.13 -0.04 1.67 1.45 1rooA16 ARG 24 HD2 0.00 0.16 -0.27 -0.04 3.22 3.07 1rooA16 ARG 24 HD3 0.01 -0.06 -0.18 -0.04 3.22 2.95 1rooA16 LEU 25 H -0.02 0.81 -0.16 -0.55 8.37 8.45 1rooA16 LEU 25 HA -0.01 -0.03 0.52 -0.75 4.35 4.08 1rooA16 LEU 25 HB2 -0.03 0.14 -0.14 -0.04 1.64 1.57 1rooA16 LEU 25 HB3 -0.03 -0.02 -0.00 -0.04 1.64 1.54 1rooA16 LEU 25 HG -0.01 0.08 -0.17 -0.04 1.64 1.50 1rooA16 LEU 25 HD13 -0.01 -0.00 -0.08 -0.04 0.93 0.80 1rooA16 LEU 25 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.84 1rooA16 SER 26 H -0.11 0.09 -0.55 -0.55 8.46 7.35 1rooA16 SER 26 HA -0.04 0.17 0.86 -0.75 4.49 4.71 1rooA16 SER 26 HB2 -0.22 -0.09 -0.01 -0.04 3.95 3.58 1rooA16 SER 26 HB3 -0.63 -0.05 0.12 -0.04 3.93 3.33 1rooA16 PHE 27 H -0.27 0.29 0.33 -0.55 8.34 8.14 1rooA16 PHE 27 HA -0.07 0.11 0.78 -0.75 4.62 4.68 1rooA16 PHE 27 HB2 -0.13 -0.03 0.26 -0.04 3.15 3.21 1rooA16 PHE 27 HB3 -0.10 0.05 0.13 -0.04 3.06 3.10 1rooA16 PHE 27 HD2 -0.47 0.05 -0.10 -0.04 7.28 6.72 1rooA16 PHE 27 HE2 -0.48 0.01 -0.04 -0.04 7.38 6.83 1rooA16 PHE 27 HZ -0.19 0.00 -0.03 -0.04 7.32 7.06 1rooA16 CYS 28 H 0.13 0.74 0.25 -0.55 8.50 9.07 1rooA16 CYS 28 HA 0.07 0.06 0.64 -0.75 4.58 4.61 1rooA16 CYS 28 HB2 0.07 -0.01 0.07 -0.04 2.97 3.06 1rooA16 CYS 28 HB3 0.08 -0.13 0.12 -0.04 2.97 3.00 1rooA16 ARG 29 H 0.05 0.34 -0.70 -0.55 8.46 7.60 1rooA16 ARG 29 HA 0.02 -0.05 0.45 -0.75 4.34 4.01 1rooA16 ARG 29 HB2 0.02 -0.19 -0.00 -0.04 1.90 1.68 1rooA16 ARG 29 HB3 0.01 -0.06 0.05 -0.04 1.80 1.77 1rooA16 ARG 29 HG2 0.01 -0.18 -0.76 -0.04 1.67 0.69 1rooA16 ARG 29 HG3 0.04 0.22 -0.41 -0.04 1.67 1.48 1rooA16 ARG 29 HD2 0.01 0.11 -0.03 -0.04 3.22 3.28 1rooA16 ARG 29 HD3 0.02 -0.15 -0.05 -0.04 3.22 3.00 1rooA16 LYS 30 H 0.03 -0.03 -1.21 -0.55 8.42 6.66 1rooA16 LYS 30 HA 0.02 0.36 0.38 -0.75 4.32 4.32 1rooA16 LYS 30 HB2 0.01 0.07 -0.06 -0.04 1.87 1.85 1rooA16 LYS 30 HB3 0.02 -0.12 -0.13 -0.04 1.79 1.52 1rooA16 LYS 30 HG2 0.03 0.02 -0.11 -0.04 1.46 1.36 1rooA16 LYS 30 HG3 0.03 -0.20 -0.06 -0.04 1.46 1.19 1rooA16 LYS 30 HD2 0.02 -0.12 -0.01 -0.04 1.69 1.54 1rooA16 LYS 30 HD3 0.02 0.09 -0.16 -0.04 1.68 1.58 1rooA16 LYS 30 HE2 0.01 0.07 -0.04 -0.04 2.99 2.98 1rooA16 LYS 30 HE3 0.01 -0.04 -0.05 -0.04 2.99 2.87 1rooA16 THR 31 H 0.02 0.12 -0.12 -0.55 8.28 7.76 1rooA16 THR 31 HA 0.01 0.20 0.26 -0.75 4.39 4.10 1rooA16 THR 31 HB 0.01 0.23 -0.30 -0.04 4.32 4.22 1rooA16 THR 31 HG23 0.02 -0.04 -0.14 -0.04 1.22 1.01 1rooA16 CYS 32 H 0.03 -0.00 0.13 -0.55 8.50 8.11 1rooA16 CYS 32 HA 0.02 0.08 0.37 -0.75 4.58 4.29 1rooA16 CYS 32 HB2 0.05 -0.10 0.14 -0.04 2.97 3.01 1rooA16 CYS 32 HB3 0.05 0.04 -0.14 -0.04 2.97 2.87 1rooA16 GLY 33 H 0.03 0.20 -0.14 -0.55 8.43 7.97 1rooA16 GLY 33 HA2 0.02 0.29 0.84 -0.51 4.01 4.65 1rooA16 GLY 33 HA3 0.03 -0.09 0.25 -0.51 4.01 3.68 1rooA16 THR 34 H 0.02 0.09 0.02 -0.55 8.28 7.86 1rooA16 THR 34 HA 0.01 0.13 0.35 -0.75 4.39 4.12 1rooA16 THR 34 HB 0.01 -0.06 -0.45 -0.04 4.32 3.79 1rooA16 THR 34 HG23 0.01 0.02 -0.36 -0.04 1.22 0.85 1rooA16 CYS 35 H 0.00 0.12 -0.17 -0.55 8.50 7.91 1rooA16 CYS 35 HA -0.00 -0.03 0.06 -0.75 4.58 3.85 1rooA16 CYS 35 HB2 0.00 0.16 -0.16 -0.04 2.97 2.92 1rooA16 CYS 35 HB3 -0.00 -0.00 0.04 -0.04 2.97 2.96