============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 1 0.840 -3.195 15.197 -2.982 -99.200 -91.000 PHE 8 1.000 -12.871 -4.020 -0.983 -99.200 -91.000 TRP 13 1.040 -3.249 -8.237 -3.508 -99.200 -91.000 TRP6 13 1.020 -3.177 -6.165 -4.711 -99.200 -91.000 PHE 18 1.000 0.346 -8.936 -4.230 -99.200 -91.000 PHE 36 1.000 5.288 -1.384 0.191 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k72A18 TYR 1 HA 0.01 -0.09 0.18 -0.75 4.56 3.91 2k72A18 TYR 1 HB2 0.01 0.01 -0.01 -0.04 3.06 3.04 2k72A18 TYR 1 HB3 0.01 -0.02 0.04 -0.04 2.98 2.97 2k72A18 TYR 1 HD2 0.01 -0.01 0.03 -0.04 7.15 7.14 2k72A18 TYR 1 HE2 0.01 -0.01 0.01 -0.04 6.85 6.82 2k72A18 GLY 2 H 0.16 0.02 0.06 -0.55 8.43 8.13 2k72A18 GLY 2 HA2 0.07 0.20 0.64 -0.51 4.01 4.42 2k72A18 GLY 2 HA3 0.07 -0.03 0.37 -0.51 4.01 3.91 2k72A18 CYS 3 H 0.07 0.15 0.14 -0.55 8.50 8.32 2k72A18 CYS 3 HA 0.08 0.02 0.32 -0.75 4.58 4.24 2k72A18 CYS 3 HB2 0.06 -0.03 0.01 -0.04 2.97 2.97 2k72A18 CYS 3 HB3 0.06 0.03 -0.82 -0.04 2.97 2.20 2k72A18 LEU 4 H 0.07 0.03 -0.64 -0.55 8.37 7.28 2k72A18 LEU 4 HA 0.05 0.05 0.82 -0.75 4.35 4.52 2k72A18 LEU 4 HB2 0.07 0.23 -0.11 -0.04 1.64 1.79 2k72A18 LEU 4 HB3 0.05 0.00 0.10 -0.04 1.64 1.75 2k72A18 LEU 4 HG 0.05 0.04 -0.16 -0.04 1.64 1.53 2k72A18 LEU 4 HD13 0.09 0.05 -0.15 -0.04 0.93 0.88 2k72A18 LEU 4 HD23 0.05 -0.03 0.03 -0.04 0.89 0.89 2k72A18 ASP 5 H 0.03 0.07 0.19 -0.55 8.40 8.14 2k72A18 ASP 5 HA 0.04 0.48 0.78 -0.75 4.63 5.18 2k72A18 ASP 5 HB2 0.02 0.01 0.32 -0.04 2.71 3.02 2k72A18 ASP 5 HB3 0.02 -0.27 0.12 -0.04 2.70 2.54 2k72A18 ARG 6 H 0.04 0.35 0.31 -0.55 8.46 8.61 2k72A18 ARG 6 HA 0.01 0.17 0.77 -0.75 4.34 4.54 2k72A18 ARG 6 HB2 0.02 -0.05 0.20 -0.04 1.90 2.03 2k72A18 ARG 6 HB3 0.02 0.13 -0.11 -0.04 1.80 1.79 2k72A18 ARG 6 HG2 0.05 0.19 -0.03 -0.04 1.67 1.83 2k72A18 ARG 6 HG3 0.05 -0.05 -0.00 -0.04 1.67 1.63 2k72A18 ARG 6 HD2 0.05 -0.07 -0.04 -0.04 3.22 3.12 2k72A18 ARG 6 HD3 0.03 -0.03 0.02 -0.04 3.22 3.20 2k72A18 ILE 7 H 0.01 0.09 0.17 -0.55 8.25 7.97 2k72A18 ILE 7 HA 0.01 0.27 0.82 -0.75 4.18 4.52 2k72A18 ILE 7 HB -0.09 -0.09 0.12 -0.04 1.89 1.79 2k72A18 ILE 7 HG12 -0.03 0.02 0.07 -0.04 1.49 1.51 2k72A18 ILE 7 HG13 -0.30 -0.30 -0.18 -0.04 1.21 0.39 2k72A18 ILE 7 HG23 0.07 0.01 -0.24 -0.04 0.93 0.73 2k72A18 ILE 7 HD13 0.22 0.02 -0.15 -0.04 0.88 0.93 2k72A18 PHE 8 H -0.05 0.20 0.04 -0.55 8.34 7.98 2k72A18 PHE 8 HA -0.18 0.16 0.85 -0.75 4.62 4.70 2k72A18 PHE 8 HB2 -0.10 0.10 -0.14 -0.04 3.15 2.97 2k72A18 PHE 8 HB3 -0.12 0.03 0.14 -0.04 3.06 3.06 2k72A18 PHE 8 HD2 -0.11 -0.01 0.07 -0.04 7.28 7.20 2k72A18 PHE 8 HE2 -0.08 0.01 0.02 -0.04 7.38 7.29 2k72A18 PHE 8 HZ -0.07 0.02 0.02 -0.04 7.32 7.25 2k72A18 VAL 9 H -0.49 0.13 -0.05 -0.55 8.24 7.28 2k72A18 VAL 9 HA -0.71 0.20 0.67 -0.75 4.13 3.53 2k72A18 VAL 9 HB -0.55 0.13 -0.23 -0.04 2.12 1.44 2k72A18 VAL 9 HG13 -1.71 -0.01 -0.10 -0.04 0.97 -0.89 2k72A18 VAL 9 HG23 -0.73 -0.00 0.10 -0.04 0.95 0.27 2k72A18 CYS 10 H -0.42 0.18 0.08 -0.55 8.50 7.78 2k72A18 CYS 10 HA -0.32 0.12 0.56 -0.75 4.58 4.19 2k72A18 CYS 10 HB2 -0.10 0.07 0.09 -0.04 2.97 3.00 2k72A18 CYS 10 HB3 -0.01 0.03 0.08 -0.04 2.97 3.04 2k72A18 THR 11 H -0.23 0.10 -0.06 -0.55 8.28 7.54 2k72A18 THR 11 HA -0.05 0.11 0.32 -0.75 4.39 4.02 2k72A18 THR 11 HB -0.11 -0.01 0.09 -0.04 4.32 4.25 2k72A18 THR 11 HG23 -0.21 0.01 -0.13 -0.04 1.22 0.85 2k72A18 SER 12 H -0.29 0.05 -0.43 -0.55 8.46 7.25 2k72A18 SER 12 HA -0.04 0.14 0.39 -0.75 4.49 4.23 2k72A18 SER 12 HB2 -0.14 0.03 0.03 -0.04 3.95 3.83 2k72A18 SER 12 HB3 -0.31 0.01 0.03 -0.04 3.93 3.63 2k72A18 TRP 13 H -0.17 0.14 -0.35 -0.55 7.97 7.05 2k72A18 TRP 13 HA -0.31 0.10 0.45 -0.75 4.62 4.10 2k72A18 TRP 13 HB2 -0.22 0.02 0.31 -0.04 3.23 3.30 2k72A18 TRP 13 HB3 -0.25 -0.10 0.01 -0.04 3.23 2.86 2k72A18 TRP 13 HD1 -0.55 -0.03 -0.21 -0.04 7.22 6.39 2k72A18 TRP 13 HE1 -0.42 0.02 -0.02 -0.04 10.20 9.73 2k72A18 TRP 13 HE3 -0.14 -0.04 -0.09 -0.04 7.59 7.28 2k72A18 TRP 13 HZ2 -0.14 0.04 -0.05 -0.04 7.44 7.25 2k72A18 TRP 13 HZ3 -0.03 -0.02 -0.19 -0.04 7.13 6.85 2k72A18 TRP 13 HH2 -0.03 0.04 -0.09 -0.04 7.19 7.07 2k72A18 ALA 14 H 0.18 0.71 0.09 -0.55 8.40 8.83 2k72A18 ALA 14 HA 0.18 -0.14 0.36 -0.75 4.34 3.97 2k72A18 ALA 14 HB3 0.09 0.07 0.01 -0.04 1.41 1.53 2k72A18 ARG 15 H 0.09 0.21 -0.91 -0.55 8.46 7.29 2k72A18 ARG 15 HA 0.06 0.09 0.56 -0.75 4.34 4.29 2k72A18 ARG 15 HB2 0.04 0.10 0.11 -0.04 1.90 2.11 2k72A18 ARG 15 HB3 0.04 -0.04 0.10 -0.04 1.80 1.86 2k72A18 ARG 15 HG2 0.03 -0.04 -0.04 -0.04 1.67 1.58 2k72A18 ARG 15 HG3 0.01 0.26 0.07 -0.04 1.67 1.97 2k72A18 ARG 15 HD2 0.02 -0.00 0.03 -0.04 3.22 3.23 2k72A18 ARG 15 HD3 0.01 -0.03 -0.00 -0.04 3.22 3.16 2k72A18 LYS 16 H 0.16 0.65 -0.22 -0.55 8.42 8.45 2k72A18 LYS 16 HA 0.09 0.21 0.87 -0.75 4.32 4.73 2k72A18 LYS 16 HB2 0.17 0.24 0.15 -0.04 1.87 2.39 2k72A18 LYS 16 HB3 0.26 -0.13 0.10 -0.04 1.79 1.98 2k72A18 LYS 16 HG2 0.13 -0.06 0.07 -0.04 1.46 1.56 2k72A18 LYS 16 HG3 0.09 0.04 0.14 -0.04 1.46 1.69 2k72A18 LYS 16 HD2 0.10 0.08 -0.02 -0.04 1.69 1.81 2k72A18 LYS 16 HD3 0.09 -0.05 0.00 -0.04 1.68 1.68 2k72A18 LYS 16 HE2 0.04 -0.04 -0.01 -0.04 2.99 2.94 2k72A18 LYS 16 HE3 0.05 -0.00 0.02 -0.04 2.99 3.02 2k72A18 GLY 17 H 0.13 0.30 -0.21 -0.55 8.43 8.10 2k72A18 GLY 17 HA2 0.09 0.06 0.32 -0.51 4.01 3.97 2k72A18 GLY 17 HA3 0.06 0.18 0.54 -0.51 4.01 4.28 2k72A18 PHE 18 H 0.29 0.49 -0.15 -0.55 8.34 8.41 2k72A18 PHE 18 HA -0.09 -0.01 0.40 -0.75 4.62 4.16 2k72A18 PHE 18 HB2 0.07 0.24 -0.01 -0.04 3.15 3.41 2k72A18 PHE 18 HB3 0.05 -0.00 -0.22 -0.04 3.06 2.84 2k72A18 PHE 18 HD2 -0.32 0.04 -0.07 -0.04 7.28 6.88 2k72A18 PHE 18 HE2 -0.82 0.04 -0.04 -0.04 7.38 6.52 2k72A18 PHE 18 HZ -0.73 0.05 -0.02 -0.04 7.32 6.58 2k72A18 CYS 19 H 0.20 0.14 -0.31 -0.55 8.50 7.98 2k72A18 CYS 19 HA 0.23 0.05 0.30 -0.75 4.58 4.41 2k72A18 CYS 19 HB2 0.17 0.04 -0.03 -0.04 2.97 3.10 2k72A18 CYS 19 HB3 0.32 0.13 0.03 -0.04 2.97 3.41 2k72A18 ASP 20 H 0.07 0.11 -0.62 -0.55 8.40 7.42 2k72A18 ASP 20 HA 0.05 0.24 0.85 -0.75 4.63 5.01 2k72A18 ASP 20 HB2 0.04 -0.08 0.02 -0.04 2.71 2.65 2k72A18 ASP 20 HB3 0.01 0.05 -0.04 -0.04 2.70 2.67 2k72A18 VAL 21 H -0.05 0.64 0.24 -0.55 8.24 8.52 2k72A18 VAL 21 HA -0.09 0.14 0.61 -0.75 4.13 4.04 2k72A18 VAL 21 HB -0.23 -0.13 0.12 -0.04 2.12 1.85 2k72A18 VAL 21 HG13 -0.15 -0.01 -0.03 -0.04 0.97 0.75 2k72A18 VAL 21 HG23 -0.03 -0.02 0.08 -0.04 0.95 0.94 2k72A18 ARG 22 H -0.46 0.14 0.17 -0.55 8.46 7.75 2k72A18 ARG 22 HA -0.37 0.20 0.68 -0.75 4.34 4.09 2k72A18 ARG 22 HB2 -2.08 -0.02 0.16 -0.04 1.90 -0.08 2k72A18 ARG 22 HB3 -1.10 -0.13 0.07 -0.04 1.80 0.59 2k72A18 ARG 22 HG2 -0.55 0.10 0.01 -0.04 1.67 1.18 2k72A18 ARG 22 HG3 -1.28 0.04 0.00 -0.04 1.67 0.38 2k72A18 ARG 22 HD2 -0.30 0.04 0.01 -0.04 3.22 2.93 2k72A18 ARG 22 HD3 -0.44 -0.15 0.06 -0.04 3.22 2.65 2k72A18 GLN 23 H -0.07 0.13 -0.71 -0.55 8.47 7.27 2k72A18 GLN 23 HA 0.28 -0.05 0.21 -0.75 4.36 4.04 2k72A18 GLN 23 HB2 0.30 0.02 -0.04 -0.04 2.15 2.39 2k72A18 GLN 23 HB3 0.20 0.16 -0.40 -0.04 2.02 1.95 2k72A18 GLN 23 HG2 0.00 0.19 -0.11 -0.04 2.40 2.44 2k72A18 GLN 23 HG3 0.00 -0.26 -0.31 -0.04 2.39 1.78 2k72A18 GLN 23 HE21 -0.11 0.06 -0.05 -0.04 6.97 6.82 2k72A18 GLN 23 HE22 -0.07 -0.02 -0.10 -0.04 7.69 7.46 2k72A18 ARG 24 H -0.03 0.11 -0.85 -0.55 8.46 7.14 2k72A18 ARG 24 HA 0.05 0.05 0.32 -0.75 4.34 4.00 2k72A18 ARG 24 HB2 -0.06 -0.01 0.04 -0.04 1.90 1.83 2k72A18 ARG 24 HB3 -0.02 -0.00 -0.02 -0.04 1.80 1.71 2k72A18 ARG 24 HG2 -0.02 0.01 -0.03 -0.04 1.67 1.59 2k72A18 ARG 24 HG3 -0.03 0.01 0.01 -0.04 1.67 1.62 2k72A18 ARG 24 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 2k72A18 ARG 24 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.18 2k72A18 LEU 25 H -0.08 0.99 -0.07 -0.55 8.37 8.66 2k72A18 LEU 25 HA -0.00 0.16 0.76 -0.75 4.35 4.51 2k72A18 LEU 25 HB2 -0.08 0.03 0.03 -0.04 1.64 1.57 2k72A18 LEU 25 HB3 -0.15 -0.01 0.13 -0.04 1.64 1.57 2k72A18 LEU 25 HG 0.01 -0.10 -0.15 -0.04 1.64 1.36 2k72A18 LEU 25 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.89 2k72A18 LEU 25 HD23 -0.09 -0.01 -0.08 -0.04 0.89 0.66 2k72A18 MET 26 H -0.08 0.33 -0.12 -0.55 8.47 8.05 2k72A18 MET 26 HA 0.06 -0.11 0.20 -0.75 4.52 3.92 2k72A18 MET 26 HB2 -0.03 0.03 -0.19 -0.04 2.15 1.93 2k72A18 MET 26 HB3 -0.52 0.14 -0.19 -0.04 2.03 1.41 2k72A18 MET 26 HG2 -0.25 0.23 -0.19 -0.04 2.63 2.38 2k72A18 MET 26 HG3 0.21 -0.12 -0.06 -0.04 2.56 2.56 2k72A18 MET 26 HE3 0.34 -0.01 -0.04 -0.04 2.10 2.35 2k72A18 LYS 27 H 0.01 0.41 -0.73 -0.55 8.42 7.55 2k72A18 LYS 27 HA 0.12 -0.05 0.21 -0.75 4.32 3.86 2k72A18 LYS 27 HB2 0.26 0.26 -0.01 -0.04 1.87 2.34 2k72A18 LYS 27 HB3 0.12 -0.06 0.01 -0.04 1.79 1.83 2k72A18 LYS 27 HG2 0.45 -0.06 -0.02 -0.04 1.46 1.80 2k72A18 LYS 27 HG3 0.24 0.03 -0.02 -0.04 1.46 1.67 2k72A18 LYS 27 HD2 0.10 0.01 -0.05 -0.04 1.69 1.71 2k72A18 LYS 27 HD3 0.11 -0.01 -0.20 -0.04 1.68 1.54 2k72A18 LYS 27 HE2 0.11 -0.09 -0.12 -0.04 2.99 2.85 2k72A18 LYS 27 HE3 0.18 0.03 -0.11 -0.04 2.99 3.04 2k72A18 ARG 28 H 0.05 0.26 -0.14 -0.55 8.46 8.07 2k72A18 ARG 28 HA 0.05 0.07 0.61 -0.75 4.34 4.32 2k72A18 ARG 28 HB2 0.05 0.02 0.13 -0.04 1.90 2.06 2k72A18 ARG 28 HB3 0.05 0.00 0.01 -0.04 1.80 1.82 2k72A18 ARG 28 HG2 0.06 -0.04 -0.10 -0.04 1.67 1.54 2k72A18 ARG 28 HG3 0.05 0.03 0.03 -0.04 1.67 1.73 2k72A18 ARG 28 HD2 0.04 0.03 0.03 -0.04 3.22 3.28 2k72A18 ARG 28 HD3 0.05 -0.09 0.04 -0.04 3.22 3.18 2k72A18 LEU 29 H 0.06 0.42 -0.09 -0.55 8.37 8.21 2k72A18 LEU 29 HA 0.13 0.01 0.37 -0.75 4.35 4.10 2k72A18 LEU 29 HB2 0.13 0.08 -0.21 -0.04 1.64 1.60 2k72A18 LEU 29 HB3 0.47 -0.10 -0.12 -0.04 1.64 1.85 2k72A18 LEU 29 HG 0.11 -0.03 -0.13 -0.04 1.64 1.55 2k72A18 LEU 29 HD13 0.38 -0.01 -0.06 -0.04 0.93 1.19 2k72A18 LEU 29 HD23 0.09 0.01 -0.07 -0.04 0.89 0.88 2k72A18 CYS 30 H 0.05 0.49 -0.08 -0.55 8.50 8.42 2k72A18 CYS 30 HA 0.04 0.08 0.63 -0.75 4.58 4.57 2k72A18 CYS 30 HB2 0.22 -0.02 -0.37 -0.04 2.97 2.77 2k72A18 CYS 30 HB3 0.17 -0.05 0.13 -0.04 2.97 3.18 2k72A18 PRO 31 HA -0.41 0.03 0.30 -0.51 4.44 3.85 2k72A18 PRO 31 HB2 0.11 -0.21 -0.01 -0.04 2.28 2.13 2k72A18 PRO 31 HB3 0.07 0.21 0.15 -0.04 2.02 2.41 2k72A18 PRO 31 HG2 0.04 -0.00 -0.54 -0.04 2.03 1.49 2k72A18 PRO 31 HG3 0.05 0.11 -0.15 -0.04 2.03 2.00 2k72A18 PRO 31 HD2 0.02 -0.06 -0.71 -0.04 3.68 2.89 2k72A18 PRO 31 HD3 0.01 0.26 -0.54 -0.04 3.65 3.34 2k72A18 ARG 32 H 0.01 0.10 -0.49 -0.55 8.46 7.51 2k72A18 ARG 32 HA 0.05 0.17 0.42 -0.75 4.34 4.22 2k72A18 ARG 32 HB2 0.03 0.00 0.10 -0.04 1.90 1.99 2k72A18 ARG 32 HB3 0.02 -0.17 0.12 -0.04 1.80 1.73 2k72A18 ARG 32 HG2 0.03 0.06 0.02 -0.04 1.67 1.74 2k72A18 ARG 32 HG3 0.03 0.05 0.04 -0.04 1.67 1.75 2k72A18 ARG 32 HD2 0.02 -0.05 -0.11 -0.04 3.22 3.04 2k72A18 ARG 32 HD3 0.02 0.05 -0.05 -0.04 3.22 3.20 2k72A18 SER 33 H 0.02 0.05 -0.06 -0.55 8.46 7.93 2k72A18 SER 33 HA 0.04 0.07 0.29 -0.75 4.49 4.14 2k72A18 SER 33 HB2 0.05 0.00 0.06 -0.04 3.95 4.02 2k72A18 SER 33 HB3 0.05 0.03 -0.02 -0.04 3.93 3.95 2k72A18 CYS 34 H 0.02 0.10 -0.40 -0.55 8.50 7.67 2k72A18 CYS 34 HA 0.16 0.09 0.52 -0.75 4.58 4.59 2k72A18 CYS 34 HB2 0.14 0.03 -0.09 -0.04 2.97 3.00 2k72A18 CYS 34 HB3 0.46 0.03 0.04 -0.04 2.97 3.46 2k72A18 ASP 35 H 0.12 -0.01 -0.56 -0.55 8.40 7.40 2k72A18 ASP 35 HA 0.12 -0.06 0.42 -0.75 4.63 4.36 2k72A18 ASP 35 HB2 0.10 -0.01 -0.55 -0.04 2.71 2.22 2k72A18 ASP 35 HB3 0.12 0.07 0.39 -0.04 2.70 3.24 2k72A18 PHE 36 H 0.37 0.35 0.17 -0.55 8.34 8.68 2k72A18 PHE 36 HA 0.03 0.09 0.39 -0.75 4.62 4.38 2k72A18 PHE 36 HB2 0.05 -0.09 0.16 -0.04 3.15 3.23 2k72A18 PHE 36 HB3 0.03 0.01 -0.02 -0.04 3.06 3.04 2k72A18 PHE 36 HD2 0.04 -0.02 -0.24 -0.04 7.28 7.02 2k72A18 PHE 36 HE2 0.03 0.09 -0.00 -0.04 7.38 7.46 2k72A18 PHE 36 HZ 0.02 0.14 0.09 -0.04 7.32 7.52 2k72A18 CYS 37 H 0.19 0.05 -0.20 -0.55 8.50 7.99 2k72A18 CYS 37 HA 0.09 0.09 0.33 -0.75 4.58 4.33 2k72A18 CYS 37 HB2 0.09 -0.09 0.14 -0.04 2.97 3.07 2k72A18 CYS 37 HB3 0.08 0.03 0.08 -0.04 2.97 3.12