============================================================================= 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 -3.433 13.427 4.729 -99.200 -91.000 PHE 8 1.000 -11.720 -4.861 -6.746 -99.200 -91.000 TRP 13 1.040 -3.175 -8.748 -3.145 -99.200 -91.000 TRP6 13 1.020 -3.302 -6.941 -4.714 -99.200 -91.000 PHE 18 1.000 0.054 -10.034 -3.792 -99.200 -91.000 PHE 36 1.000 5.150 -1.454 0.477 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k72A2 TYR 1 HA 0.00 -0.02 0.13 -0.75 4.56 3.92 2k72A2 TYR 1 HB2 0.00 -0.02 0.05 -0.04 3.06 3.06 2k72A2 TYR 1 HB3 0.00 -0.01 -0.03 -0.04 2.98 2.90 2k72A2 TYR 1 HD2 -0.00 -0.01 0.02 -0.04 7.15 7.12 2k72A2 TYR 1 HE2 -0.00 -0.01 0.02 -0.04 6.85 6.81 2k72A2 GLY 2 H 0.03 0.16 0.12 -0.55 8.43 8.19 2k72A2 GLY 2 HA2 -0.12 0.18 0.94 -0.51 4.01 4.51 2k72A2 GLY 2 HA3 -0.02 -0.04 0.31 -0.51 4.01 3.74 2k72A2 CYS 3 H 0.01 0.03 0.15 -0.55 8.50 8.14 2k72A2 CYS 3 HA -0.00 0.08 0.45 -0.75 4.58 4.35 2k72A2 CYS 3 HB2 0.03 -0.02 0.09 -0.04 2.97 3.03 2k72A2 CYS 3 HB3 0.03 -0.00 -0.01 -0.04 2.97 2.95 2k72A2 LEU 4 H 0.00 0.28 0.23 -0.55 8.37 8.34 2k72A2 LEU 4 HA -0.01 -0.05 0.53 -0.75 4.35 4.07 2k72A2 LEU 4 HB2 -0.03 -0.06 0.12 -0.04 1.64 1.63 2k72A2 LEU 4 HB3 -0.05 0.21 -0.27 -0.04 1.64 1.48 2k72A2 LEU 4 HG -0.02 -0.06 0.02 -0.04 1.64 1.54 2k72A2 LEU 4 HD13 -0.03 0.06 -0.05 -0.04 0.93 0.87 2k72A2 LEU 4 HD23 -0.05 0.06 -0.10 -0.04 0.89 0.76 2k72A2 ASP 5 H -0.01 0.03 0.19 -0.55 8.40 8.06 2k72A2 ASP 5 HA 0.02 0.53 0.85 -0.75 4.63 5.27 2k72A2 ASP 5 HB2 -0.01 -0.01 0.35 -0.04 2.71 3.00 2k72A2 ASP 5 HB3 0.00 -0.24 0.20 -0.04 2.70 2.62 2k72A2 ARG 6 H -0.03 0.22 0.29 -0.55 8.46 8.40 2k72A2 ARG 6 HA -0.07 0.15 0.68 -0.75 4.34 4.35 2k72A2 ARG 6 HB2 -0.06 -0.04 0.22 -0.04 1.90 1.98 2k72A2 ARG 6 HB3 -0.04 0.13 -0.06 -0.04 1.80 1.79 2k72A2 ARG 6 HG2 -0.01 0.04 -0.03 -0.04 1.67 1.63 2k72A2 ARG 6 HG3 -0.00 0.05 0.06 -0.04 1.67 1.74 2k72A2 ARG 6 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 2k72A2 ARG 6 HD3 -0.06 -0.03 -0.32 -0.04 3.22 2.76 2k72A2 ILE 7 H -0.12 0.04 0.15 -0.55 8.25 7.77 2k72A2 ILE 7 HA -0.50 0.29 0.84 -0.75 4.18 4.05 2k72A2 ILE 7 HB -0.29 -0.04 0.13 -0.04 1.89 1.65 2k72A2 ILE 7 HG12 -0.14 -0.02 -0.01 -0.04 1.49 1.28 2k72A2 ILE 7 HG13 -0.36 -0.29 -0.12 -0.04 1.21 0.40 2k72A2 ILE 7 HG23 -0.04 0.07 -0.20 -0.04 0.93 0.72 2k72A2 ILE 7 HD13 0.10 0.03 -0.13 -0.04 0.88 0.84 2k72A2 PHE 8 H -0.34 0.19 0.03 -0.55 8.34 7.66 2k72A2 PHE 8 HA -0.18 0.15 0.78 -0.75 4.62 4.61 2k72A2 PHE 8 HB2 -0.12 0.02 0.20 -0.04 3.15 3.21 2k72A2 PHE 8 HB3 -0.09 0.13 -0.08 -0.04 3.06 2.97 2k72A2 PHE 8 HD2 -0.12 0.01 -0.14 -0.04 7.28 6.99 2k72A2 PHE 8 HE2 -0.03 0.03 -0.01 -0.04 7.38 7.32 2k72A2 PHE 8 HZ -0.02 0.03 0.00 -0.04 7.32 7.30 2k72A2 VAL 9 H -0.39 0.04 0.03 -0.55 8.24 7.38 2k72A2 VAL 9 HA -0.37 0.17 0.52 -0.75 4.13 3.69 2k72A2 VAL 9 HB -0.16 0.19 -0.30 -0.04 2.12 1.80 2k72A2 VAL 9 HG13 -1.60 -0.02 -0.14 -0.04 0.97 -0.84 2k72A2 VAL 9 HG23 -0.48 0.01 0.10 -0.04 0.95 0.54 2k72A2 CYS 10 H -0.42 0.12 0.12 -0.55 8.50 7.76 2k72A2 CYS 10 HA -0.40 0.12 0.47 -0.75 4.58 4.02 2k72A2 CYS 10 HB2 -0.14 0.04 0.13 -0.04 2.97 2.96 2k72A2 CYS 10 HB3 -0.04 0.06 0.06 -0.04 2.97 3.01 2k72A2 THR 11 H -0.19 0.13 -0.06 -0.55 8.28 7.60 2k72A2 THR 11 HA -0.04 0.09 0.31 -0.75 4.39 4.00 2k72A2 THR 11 HB -0.09 -0.01 0.09 -0.04 4.32 4.26 2k72A2 THR 11 HG23 -0.11 -0.01 -0.17 -0.04 1.22 0.90 2k72A2 SER 12 H -0.25 0.04 -0.55 -0.55 8.46 7.15 2k72A2 SER 12 HA 0.02 0.10 0.36 -0.75 4.49 4.21 2k72A2 SER 12 HB2 -0.29 0.15 0.02 -0.04 3.95 3.79 2k72A2 SER 12 HB3 0.03 0.04 0.06 -0.04 3.93 4.01 2k72A2 TRP 13 H -0.14 0.26 -0.40 -0.55 7.97 7.14 2k72A2 TRP 13 HA -0.07 0.12 0.63 -0.75 4.62 4.55 2k72A2 TRP 13 HB2 -0.19 0.01 0.30 -0.04 3.23 3.32 2k72A2 TRP 13 HB3 -0.24 -0.09 -0.01 -0.04 3.23 2.85 2k72A2 TRP 13 HD1 -0.51 0.02 -0.45 -0.04 7.22 6.25 2k72A2 TRP 13 HE1 -0.33 0.02 -0.05 -0.04 10.20 9.79 2k72A2 TRP 13 HE3 -0.15 -0.04 -0.10 -0.04 7.59 7.27 2k72A2 TRP 13 HZ2 -0.08 0.04 -0.06 -0.04 7.44 7.30 2k72A2 TRP 13 HZ3 -0.04 0.00 -0.12 -0.04 7.13 6.93 2k72A2 TRP 13 HH2 -0.03 0.04 -0.07 -0.04 7.19 7.08 2k72A2 ALA 14 H 0.20 0.66 0.17 -0.55 8.40 8.88 2k72A2 ALA 14 HA 0.18 -0.07 0.30 -0.75 4.34 4.00 2k72A2 ALA 14 HB3 0.06 0.02 0.00 -0.04 1.41 1.45 2k72A2 ARG 15 H 0.13 0.23 -0.82 -0.55 8.46 7.44 2k72A2 ARG 15 HA 0.08 0.15 0.73 -0.75 4.34 4.54 2k72A2 ARG 15 HB2 0.07 0.25 0.07 -0.04 1.90 2.24 2k72A2 ARG 15 HB3 0.06 -0.01 0.02 -0.04 1.80 1.83 2k72A2 ARG 15 HG2 0.04 -0.07 -0.15 -0.04 1.67 1.46 2k72A2 ARG 15 HG3 0.03 -0.02 -0.01 -0.04 1.67 1.62 2k72A2 ARG 15 HD2 0.05 0.03 0.09 -0.04 3.22 3.35 2k72A2 ARG 15 HD3 0.03 -0.01 -0.01 -0.04 3.22 3.19 2k72A2 LYS 16 H 0.23 0.37 -0.18 -0.55 8.42 8.28 2k72A2 LYS 16 HA 0.14 0.16 0.71 -0.75 4.32 4.58 2k72A2 LYS 16 HB2 0.25 0.22 0.24 -0.04 1.87 2.55 2k72A2 LYS 16 HB3 0.49 -0.13 0.32 -0.04 1.79 2.43 2k72A2 LYS 16 HG2 0.21 -0.09 0.19 -0.04 1.46 1.73 2k72A2 LYS 16 HG3 0.16 0.02 0.16 -0.04 1.46 1.76 2k72A2 LYS 16 HD2 0.30 0.07 0.06 -0.04 1.69 2.09 2k72A2 LYS 16 HD3 0.51 -0.08 0.04 -0.04 1.68 2.11 2k72A2 LYS 16 HE2 0.12 -0.00 0.05 -0.04 2.99 3.11 2k72A2 LYS 16 HE3 0.14 0.01 0.03 -0.04 2.99 3.14 2k72A2 GLY 17 H 0.15 0.24 -0.58 -0.55 8.43 7.69 2k72A2 GLY 17 HA2 0.10 0.07 0.24 -0.51 4.01 3.90 2k72A2 GLY 17 HA3 0.06 0.14 0.43 -0.51 4.01 4.13 2k72A2 PHE 18 H 0.34 0.44 -0.40 -0.55 8.34 8.17 2k72A2 PHE 18 HA -0.05 0.01 0.35 -0.75 4.62 4.17 2k72A2 PHE 18 HB2 0.18 0.18 0.04 -0.04 3.15 3.50 2k72A2 PHE 18 HB3 0.13 -0.01 -0.25 -0.04 3.06 2.89 2k72A2 PHE 18 HD2 -0.21 0.04 -0.08 -0.04 7.28 7.00 2k72A2 PHE 18 HE2 -0.58 0.04 -0.03 -0.04 7.38 6.77 2k72A2 PHE 18 HZ -0.57 0.04 -0.02 -0.04 7.32 6.72 2k72A2 CYS 19 H 0.27 0.18 -0.38 -0.55 8.50 8.03 2k72A2 CYS 19 HA 0.36 0.04 0.36 -0.75 4.58 4.59 2k72A2 CYS 19 HB2 0.23 0.01 -0.01 -0.04 2.97 3.16 2k72A2 CYS 19 HB3 0.45 0.12 0.05 -0.04 2.97 3.55 2k72A2 ASP 20 H 0.07 0.23 -0.85 -0.55 8.40 7.30 2k72A2 ASP 20 HA 0.04 0.24 0.88 -0.75 4.63 5.03 2k72A2 ASP 20 HB2 0.06 -0.11 -0.03 -0.04 2.71 2.59 2k72A2 ASP 20 HB3 0.01 0.04 0.00 -0.04 2.70 2.71 2k72A2 VAL 21 H -0.06 0.39 0.22 -0.55 8.24 8.24 2k72A2 VAL 21 HA -0.08 0.24 0.89 -0.75 4.13 4.42 2k72A2 VAL 21 HB -0.18 -0.00 0.03 -0.04 2.12 1.93 2k72A2 VAL 21 HG13 -0.07 0.02 0.04 -0.04 0.97 0.91 2k72A2 VAL 21 HG23 -0.07 0.03 0.08 -0.04 0.95 0.94 2k72A2 ARG 22 H -0.29 0.15 0.23 -0.55 8.46 8.00 2k72A2 ARG 22 HA -0.30 0.14 0.61 -0.75 4.34 4.05 2k72A2 ARG 22 HB2 -1.19 -0.01 0.12 -0.04 1.90 0.78 2k72A2 ARG 22 HB3 -0.96 -0.02 0.14 -0.04 1.80 0.92 2k72A2 ARG 22 HG2 -0.71 0.01 0.08 -0.04 1.67 1.01 2k72A2 ARG 22 HG3 -1.47 0.04 0.03 -0.04 1.67 0.22 2k72A2 ARG 22 HD2 -0.32 -0.07 -0.50 -0.04 3.22 2.29 2k72A2 ARG 22 HD3 -0.35 0.06 -0.05 -0.04 3.22 2.83 2k72A2 GLN 23 H -0.09 0.03 -0.61 -0.55 8.47 7.25 2k72A2 GLN 23 HA 0.06 -0.08 0.25 -0.75 4.36 3.84 2k72A2 GLN 23 HB2 -0.30 0.03 -0.07 -0.04 2.15 1.77 2k72A2 GLN 23 HB3 -0.05 0.00 -0.62 -0.04 2.02 1.32 2k72A2 GLN 23 HG2 -0.12 -0.18 -0.31 -0.04 2.40 1.74 2k72A2 GLN 23 HG3 -0.19 -0.01 -0.31 -0.04 2.39 1.83 2k72A2 GLN 23 HE21 -0.16 -0.03 -0.05 -0.04 6.97 6.69 2k72A2 GLN 23 HE22 -0.06 0.02 0.02 -0.04 7.69 7.63 2k72A2 ARG 24 H -0.12 0.13 -0.95 -0.55 8.46 6.98 2k72A2 ARG 24 HA -0.09 0.05 0.30 -0.75 4.34 3.84 2k72A2 ARG 24 HB2 -0.10 0.07 0.06 -0.04 1.90 1.89 2k72A2 ARG 24 HB3 -0.09 -0.02 0.05 -0.04 1.80 1.70 2k72A2 ARG 24 HG2 -0.06 -0.01 -0.02 -0.04 1.67 1.54 2k72A2 ARG 24 HG3 -0.05 -0.01 -0.01 -0.04 1.67 1.56 2k72A2 ARG 24 HD2 -0.06 -0.00 0.02 -0.04 3.22 3.13 2k72A2 ARG 24 HD3 -0.07 0.03 0.01 -0.04 3.22 3.15 2k72A2 LEU 25 H -0.06 0.53 -0.10 -0.55 8.37 8.19 2k72A2 LEU 25 HA 0.00 0.17 0.72 -0.75 4.35 4.48 2k72A2 LEU 25 HB2 -0.02 -0.05 0.09 -0.04 1.64 1.62 2k72A2 LEU 25 HB3 -0.04 0.03 0.03 -0.04 1.64 1.63 2k72A2 LEU 25 HG -0.10 0.05 0.10 -0.04 1.64 1.64 2k72A2 LEU 25 HD13 0.03 -0.05 -0.28 -0.04 0.93 0.59 2k72A2 LEU 25 HD23 -0.17 -0.01 -0.03 -0.04 0.89 0.63 2k72A2 MET 26 H 0.05 0.41 -0.34 -0.55 8.47 8.05 2k72A2 MET 26 HA 0.26 -0.06 0.49 -0.75 4.52 4.46 2k72A2 MET 26 HB2 0.24 0.08 0.02 -0.04 2.15 2.45 2k72A2 MET 26 HB3 0.58 0.06 -0.18 -0.04 2.03 2.45 2k72A2 MET 26 HG2 0.28 0.01 -0.25 -0.04 2.63 2.63 2k72A2 MET 26 HG3 0.44 -0.06 -0.39 -0.04 2.56 2.51 2k72A2 MET 26 HE3 0.38 -0.03 -0.08 -0.04 2.10 2.33 2k72A2 LYS 27 H 0.01 0.55 -0.06 -0.55 8.42 8.37 2k72A2 LYS 27 HA 0.32 -0.01 0.22 -0.75 4.32 4.10 2k72A2 LYS 27 HB2 -0.20 0.09 0.07 -0.04 1.87 1.79 2k72A2 LYS 27 HB3 -0.02 0.02 -0.05 -0.04 1.79 1.70 2k72A2 LYS 27 HG2 0.02 0.00 -0.11 -0.04 1.46 1.34 2k72A2 LYS 27 HG3 -0.04 0.00 0.04 -0.04 1.46 1.42 2k72A2 LYS 27 HD2 -0.14 -0.00 -0.02 -0.04 1.69 1.48 2k72A2 LYS 27 HD3 -0.05 -0.02 -0.03 -0.04 1.68 1.54 2k72A2 LYS 27 HE2 -0.03 0.02 0.02 -0.04 2.99 2.95 2k72A2 LYS 27 HE3 -0.14 0.02 0.04 -0.04 2.99 2.86 2k72A2 ARG 28 H 0.08 0.02 -0.73 -0.55 8.46 7.28 2k72A2 ARG 28 HA 0.07 0.17 0.70 -0.75 4.34 4.53 2k72A2 ARG 28 HB2 0.05 -0.03 0.02 -0.04 1.90 1.90 2k72A2 ARG 28 HB3 0.04 0.02 -0.02 -0.04 1.80 1.79 2k72A2 ARG 28 HG2 0.03 0.05 -0.28 -0.04 1.67 1.43 2k72A2 ARG 28 HG3 0.02 0.03 -0.09 -0.04 1.67 1.59 2k72A2 ARG 28 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.16 2k72A2 ARG 28 HD3 0.01 0.01 -0.05 -0.04 3.22 3.16 2k72A2 LEU 29 H 0.12 0.27 -0.04 -0.55 8.37 8.17 2k72A2 LEU 29 HA 0.09 0.03 0.44 -0.75 4.35 4.16 2k72A2 LEU 29 HB2 0.25 0.18 0.29 -0.04 1.64 2.32 2k72A2 LEU 29 HB3 0.34 -0.17 0.01 -0.04 1.64 1.78 2k72A2 LEU 29 HG 0.10 -0.01 0.12 -0.04 1.64 1.81 2k72A2 LEU 29 HD13 0.12 -0.05 0.01 -0.04 0.93 0.97 2k72A2 LEU 29 HD23 0.10 -0.02 -0.00 -0.04 0.89 0.93 2k72A2 CYS 30 H 0.23 0.30 -0.08 -0.55 8.50 8.40 2k72A2 CYS 30 HA 0.07 0.10 0.81 -0.75 4.58 4.81 2k72A2 CYS 30 HB2 0.23 -0.04 -0.15 -0.04 2.97 2.97 2k72A2 CYS 30 HB3 0.19 -0.03 0.18 -0.04 2.97 3.26 2k72A2 PRO 31 HA 0.16 0.08 0.27 -0.51 4.44 4.43 2k72A2 PRO 31 HB2 0.09 -0.11 -0.18 -0.04 2.28 2.04 2k72A2 PRO 31 HB3 0.19 0.50 0.02 -0.04 2.02 2.69 2k72A2 PRO 31 HG2 0.04 -0.12 -0.24 -0.04 2.03 1.68 2k72A2 PRO 31 HG3 0.07 0.21 -0.04 -0.04 2.03 2.24 2k72A2 PRO 31 HD2 0.05 0.00 -0.48 -0.04 3.68 3.21 2k72A2 PRO 31 HD3 0.10 0.30 -0.79 -0.04 3.65 3.23 2k72A2 ARG 32 H 0.01 0.14 -0.30 -0.55 8.46 7.76 2k72A2 ARG 32 HA -0.02 0.16 0.29 -0.75 4.34 4.01 2k72A2 ARG 32 HB2 -0.01 -0.10 0.10 -0.04 1.90 1.84 2k72A2 ARG 32 HB3 -0.02 -0.02 0.03 -0.04 1.80 1.74 2k72A2 ARG 32 HG2 -0.00 0.04 -0.01 -0.04 1.67 1.66 2k72A2 ARG 32 HG3 -0.01 0.18 0.01 -0.04 1.67 1.81 2k72A2 ARG 32 HD2 -0.02 0.10 0.09 -0.04 3.22 3.35 2k72A2 ARG 32 HD3 -0.02 -0.11 0.05 -0.04 3.22 3.10 2k72A2 SER 33 H -0.04 0.03 -0.17 -0.55 8.46 7.72 2k72A2 SER 33 HA -0.05 0.07 0.30 -0.75 4.49 4.05 2k72A2 SER 33 HB2 -0.03 -0.08 0.07 -0.04 3.95 3.86 2k72A2 SER 33 HB3 -0.05 0.03 -0.01 -0.04 3.93 3.86 2k72A2 CYS 34 H -0.26 0.11 -0.35 -0.55 8.50 7.46 2k72A2 CYS 34 HA -0.29 0.12 0.54 -0.75 4.58 4.21 2k72A2 CYS 34 HB2 -1.50 0.01 -0.02 -0.04 2.97 1.41 2k72A2 CYS 34 HB3 -1.54 0.06 0.06 -0.04 2.97 1.51 2k72A2 ASP 35 H -0.21 0.36 -0.63 -0.55 8.40 7.38 2k72A2 ASP 35 HA -0.06 -0.06 0.35 -0.75 4.63 4.11 2k72A2 ASP 35 HB2 -0.07 0.07 -0.12 -0.04 2.71 2.55 2k72A2 ASP 35 HB3 -0.06 0.10 0.01 -0.04 2.70 2.71 2k72A2 PHE 36 H -0.10 0.29 -0.12 -0.55 8.34 7.85 2k72A2 PHE 36 HA 0.03 0.16 0.46 -0.75 4.62 4.51 2k72A2 PHE 36 HB2 0.04 -0.03 0.04 -0.04 3.15 3.16 2k72A2 PHE 36 HB3 0.03 -0.01 0.11 -0.04 3.06 3.14 2k72A2 PHE 36 HD2 0.05 0.05 -0.26 -0.04 7.28 7.07 2k72A2 PHE 36 HE2 0.06 -0.06 -0.07 -0.04 7.38 7.28 2k72A2 PHE 36 HZ 0.06 0.01 0.08 -0.04 7.32 7.43 2k72A2 CYS 37 H 0.09 0.04 -0.73 -0.55 8.50 7.35 2k72A2 CYS 37 HA 0.08 0.25 0.68 -0.75 4.58 4.84 2k72A2 CYS 37 HB2 0.08 -0.00 -0.16 -0.04 2.97 2.84 2k72A2 CYS 37 HB3 0.05 -0.01 -0.01 -0.04 2.97 2.97