============================================================================= 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 2.095 15.598 -2.350 -99.200 -91.000 PHE 8 1.000 -11.607 -5.858 -2.630 -99.200 -91.000 TRP 13 1.040 -3.028 -8.745 -3.837 -99.200 -91.000 TRP6 13 1.020 -3.222 -6.728 -5.114 -99.200 -91.000 PHE 18 1.000 0.690 -8.430 -4.528 -99.200 -91.000 PHE 36 1.000 4.261 -1.936 1.346 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k72A13 TYR 1 HA 0.01 -0.01 0.13 -0.75 4.56 3.95 2k72A13 TYR 1 HB2 0.01 -0.01 0.02 -0.04 3.06 3.04 2k72A13 TYR 1 HB3 0.01 -0.01 0.04 -0.04 2.98 2.99 2k72A13 TYR 1 HD2 0.01 0.01 -0.05 -0.04 7.15 7.08 2k72A13 TYR 1 HE2 0.01 0.00 -0.01 -0.04 6.85 6.81 2k72A13 GLY 2 H -0.78 0.21 0.06 -0.55 8.43 7.37 2k72A13 GLY 2 HA2 -0.36 -0.01 0.47 -0.51 4.01 3.60 2k72A13 GLY 2 HA3 -0.43 -0.03 0.35 -0.51 4.01 3.39 2k72A13 CYS 3 H -0.07 0.17 0.31 -0.55 8.50 8.37 2k72A13 CYS 3 HA -0.02 0.21 0.89 -0.75 4.58 4.91 2k72A13 CYS 3 HB2 0.01 0.10 -0.10 -0.04 2.97 2.94 2k72A13 CYS 3 HB3 0.02 -0.09 0.08 -0.04 2.97 2.94 2k72A13 LEU 4 H 0.02 0.39 0.17 -0.55 8.37 8.40 2k72A13 LEU 4 HA 0.02 -0.04 0.41 -0.75 4.35 3.98 2k72A13 LEU 4 HB2 0.00 -0.05 0.07 -0.04 1.64 1.63 2k72A13 LEU 4 HB3 -0.01 0.23 -0.22 -0.04 1.64 1.60 2k72A13 LEU 4 HG 0.00 -0.01 -0.17 -0.04 1.64 1.43 2k72A13 LEU 4 HD13 0.00 0.04 -0.29 -0.04 0.93 0.64 2k72A13 LEU 4 HD23 -0.03 0.02 -0.29 -0.04 0.89 0.55 2k72A13 ASP 5 H 0.01 0.13 0.11 -0.55 8.40 8.10 2k72A13 ASP 5 HA 0.04 -0.02 0.06 -0.75 4.63 3.96 2k72A13 ASP 5 HB2 0.00 0.03 0.09 -0.04 2.71 2.79 2k72A13 ASP 5 HB3 0.00 -0.24 0.04 -0.04 2.70 2.46 2k72A13 ARG 6 H 0.06 0.19 0.41 -0.55 8.46 8.56 2k72A13 ARG 6 HA 0.03 0.16 0.69 -0.75 4.34 4.46 2k72A13 ARG 6 HB2 0.07 -0.06 0.24 -0.04 1.90 2.10 2k72A13 ARG 6 HB3 0.05 -0.03 0.08 -0.04 1.80 1.85 2k72A13 ARG 6 HG2 0.03 -0.01 0.06 -0.04 1.67 1.70 2k72A13 ARG 6 HG3 0.03 0.06 -0.08 -0.04 1.67 1.63 2k72A13 ARG 6 HD2 0.03 0.06 0.00 -0.04 3.22 3.27 2k72A13 ARG 6 HD3 0.05 -0.03 -0.00 -0.04 3.22 3.19 2k72A13 ILE 7 H 0.03 0.21 0.04 -0.55 8.25 7.98 2k72A13 ILE 7 HA 0.04 0.28 0.87 -0.75 4.18 4.62 2k72A13 ILE 7 HB -0.24 -0.21 0.11 -0.04 1.89 1.52 2k72A13 ILE 7 HG12 0.08 0.13 -0.24 -0.04 1.49 1.43 2k72A13 ILE 7 HG13 0.09 0.02 0.01 -0.04 1.21 1.29 2k72A13 ILE 7 HG23 -0.03 0.04 0.10 -0.04 0.93 1.00 2k72A13 ILE 7 HD13 0.28 -0.00 -0.06 -0.04 0.88 1.05 2k72A13 PHE 8 H -0.05 0.06 0.20 -0.55 8.34 7.99 2k72A13 PHE 8 HA -0.14 0.24 0.87 -0.75 4.62 4.83 2k72A13 PHE 8 HB2 -0.11 0.06 0.12 -0.04 3.15 3.18 2k72A13 PHE 8 HB3 -0.11 0.06 -0.17 -0.04 3.06 2.79 2k72A13 PHE 8 HD2 -0.14 -0.02 0.03 -0.04 7.28 7.11 2k72A13 PHE 8 HE2 -0.13 0.03 -0.02 -0.04 7.38 7.22 2k72A13 PHE 8 HZ -0.12 0.04 -0.03 -0.04 7.32 7.16 2k72A13 VAL 9 H -0.81 0.05 0.13 -0.55 8.24 7.06 2k72A13 VAL 9 HA -1.11 0.17 0.64 -0.75 4.13 3.07 2k72A13 VAL 9 HB -1.42 0.05 0.11 -0.04 2.12 0.82 2k72A13 VAL 9 HG13 -1.07 0.01 0.02 -0.04 0.97 -0.11 2k72A13 VAL 9 HG23 -2.63 0.01 -0.11 -0.04 0.95 -1.82 2k72A13 CYS 10 H -0.42 0.17 -0.72 -0.55 8.50 6.97 2k72A13 CYS 10 HA -0.02 0.09 0.35 -0.75 4.58 4.24 2k72A13 CYS 10 HB2 -0.13 0.04 0.01 -0.04 2.97 2.86 2k72A13 CYS 10 HB3 -0.08 0.04 0.01 -0.04 2.97 2.90 2k72A13 THR 11 H -0.23 0.19 -0.21 -0.55 8.28 7.49 2k72A13 THR 11 HA -0.07 0.12 0.49 -0.75 4.39 4.17 2k72A13 THR 11 HB -0.14 -0.01 0.11 -0.04 4.32 4.24 2k72A13 THR 11 HG23 -0.06 0.03 -0.09 -0.04 1.22 1.06 2k72A13 SER 12 H -0.31 0.08 -0.12 -0.55 8.46 7.56 2k72A13 SER 12 HA -0.10 0.09 0.31 -0.75 4.49 4.04 2k72A13 SER 12 HB2 -0.58 0.03 0.06 -0.04 3.95 3.42 2k72A13 SER 12 HB3 -0.23 0.06 0.08 -0.04 3.93 3.80 2k72A13 TRP 13 H -0.10 0.20 -0.94 -0.55 7.97 6.58 2k72A13 TRP 13 HA -0.04 0.14 0.61 -0.75 4.62 4.58 2k72A13 TRP 13 HB2 -0.36 0.19 0.15 -0.04 3.23 3.17 2k72A13 TRP 13 HB3 -0.44 -0.13 -0.03 -0.04 3.23 2.59 2k72A13 TRP 13 HD1 -0.08 0.07 -0.08 -0.04 7.22 7.10 2k72A13 TRP 13 HE1 -0.09 0.03 -0.05 -0.04 10.20 10.05 2k72A13 TRP 13 HE3 -0.56 -0.00 -0.14 -0.04 7.59 6.85 2k72A13 TRP 13 HZ2 -0.11 0.05 -0.04 -0.04 7.44 7.29 2k72A13 TRP 13 HZ3 -0.22 -0.01 -0.18 -0.04 7.13 6.68 2k72A13 TRP 13 HH2 -0.12 0.04 -0.07 -0.04 7.19 7.00 2k72A13 ALA 14 H 0.12 0.56 0.12 -0.55 8.40 8.65 2k72A13 ALA 14 HA 0.15 -0.29 0.49 -0.75 4.34 3.93 2k72A13 ALA 14 HB3 0.01 0.07 0.15 -0.04 1.41 1.60 2k72A13 ARG 15 H 0.08 0.28 -0.85 -0.55 8.46 7.41 2k72A13 ARG 15 HA 0.04 0.10 0.52 -0.75 4.34 4.25 2k72A13 ARG 15 HB2 0.02 0.12 -0.00 -0.04 1.90 1.99 2k72A13 ARG 15 HB3 0.03 0.02 -0.04 -0.04 1.80 1.78 2k72A13 ARG 15 HG2 0.01 -0.01 -0.04 -0.04 1.67 1.59 2k72A13 ARG 15 HG3 -0.00 -0.04 -0.05 -0.04 1.67 1.53 2k72A13 ARG 15 HD2 0.01 -0.00 0.02 -0.04 3.22 3.21 2k72A13 ARG 15 HD3 0.02 0.02 0.10 -0.04 3.22 3.32 2k72A13 LYS 16 H 0.15 0.45 -0.27 -0.55 8.42 8.19 2k72A13 LYS 16 HA 0.07 0.22 0.85 -0.75 4.32 4.70 2k72A13 LYS 16 HB2 0.20 0.08 0.12 -0.04 1.87 2.23 2k72A13 LYS 16 HB3 0.13 -0.05 0.06 -0.04 1.79 1.89 2k72A13 LYS 16 HG2 0.08 0.05 -0.14 -0.04 1.46 1.41 2k72A13 LYS 16 HG3 0.11 -0.02 0.01 -0.04 1.46 1.52 2k72A13 LYS 16 HD2 0.06 -0.04 0.07 -0.04 1.69 1.75 2k72A13 LYS 16 HD3 0.05 0.04 0.12 -0.04 1.68 1.86 2k72A13 LYS 16 HE2 0.06 -0.01 0.01 -0.04 2.99 3.00 2k72A13 LYS 16 HE3 0.04 -0.02 0.03 -0.04 2.99 2.99 2k72A13 GLY 17 H 0.11 0.13 -0.15 -0.55 8.43 7.97 2k72A13 GLY 17 HA2 0.07 0.03 0.31 -0.51 4.01 3.91 2k72A13 GLY 17 HA3 0.03 0.24 0.75 -0.51 4.01 4.52 2k72A13 PHE 18 H 0.23 0.27 0.09 -0.55 8.34 8.38 2k72A13 PHE 18 HA -0.08 0.13 0.66 -0.75 4.62 4.58 2k72A13 PHE 18 HB2 0.02 0.25 -0.03 -0.04 3.15 3.34 2k72A13 PHE 18 HB3 0.07 -0.04 -0.31 -0.04 3.06 2.75 2k72A13 PHE 18 HD2 -0.30 0.02 -0.08 -0.04 7.28 6.88 2k72A13 PHE 18 HE2 -0.67 -0.06 -0.01 -0.04 7.38 6.60 2k72A13 PHE 18 HZ -0.91 0.05 -0.02 -0.04 7.32 6.40 2k72A13 CYS 19 H 0.20 0.13 -0.04 -0.55 8.50 8.24 2k72A13 CYS 19 HA 0.49 0.13 0.62 -0.75 4.58 5.07 2k72A13 CYS 19 HB2 0.14 -0.03 0.14 -0.04 2.97 3.18 2k72A13 CYS 19 HB3 0.38 0.14 0.14 -0.04 2.97 3.58 2k72A13 ASP 20 H 0.08 -0.11 -0.58 -0.55 8.40 7.24 2k72A13 ASP 20 HA 0.05 0.29 0.84 -0.75 4.63 5.05 2k72A13 ASP 20 HB2 0.05 -0.12 -0.04 -0.04 2.71 2.55 2k72A13 ASP 20 HB3 0.01 0.08 -0.06 -0.04 2.70 2.69 2k72A13 VAL 21 H -0.05 0.01 0.03 -0.55 8.24 7.68 2k72A13 VAL 21 HA -0.08 0.25 0.86 -0.75 4.13 4.41 2k72A13 VAL 21 HB -0.07 0.02 0.11 -0.04 2.12 2.14 2k72A13 VAL 21 HG13 -0.22 0.00 0.07 -0.04 0.97 0.78 2k72A13 VAL 21 HG23 -0.09 0.01 0.04 -0.04 0.95 0.87 2k72A13 ARG 22 H -0.27 0.06 0.14 -0.55 8.46 7.83 2k72A13 ARG 22 HA -0.30 0.23 0.76 -0.75 4.34 4.27 2k72A13 ARG 22 HB2 -1.11 0.02 0.18 -0.04 1.90 0.94 2k72A13 ARG 22 HB3 -1.67 -0.02 0.10 -0.04 1.80 0.17 2k72A13 ARG 22 HG2 -1.21 0.01 0.05 -0.04 1.67 0.48 2k72A13 ARG 22 HG3 -0.48 -0.04 0.13 -0.04 1.67 1.24 2k72A13 ARG 22 HD2 -0.30 0.07 -0.02 -0.04 3.22 2.94 2k72A13 ARG 22 HD3 -0.46 -0.01 -0.08 -0.04 3.22 2.63 2k72A13 GLN 23 H -0.05 0.01 -0.50 -0.55 8.47 7.39 2k72A13 GLN 23 HA 0.26 -0.03 0.30 -0.75 4.36 4.14 2k72A13 GLN 23 HB2 -0.20 0.07 -0.12 -0.04 2.15 1.86 2k72A13 GLN 23 HB3 0.02 0.07 -0.40 -0.04 2.02 1.67 2k72A13 GLN 23 HG2 -0.06 0.01 -0.51 -0.04 2.40 1.79 2k72A13 GLN 23 HG3 -0.08 -0.03 -0.30 -0.04 2.39 1.94 2k72A13 GLN 23 HE21 -0.09 -0.04 -0.14 -0.04 6.97 6.67 2k72A13 GLN 23 HE22 -0.09 0.02 -0.07 -0.04 7.69 7.51 2k72A13 ARG 24 H -0.07 0.07 -0.91 -0.55 8.46 7.00 2k72A13 ARG 24 HA -0.04 0.05 0.26 -0.75 4.34 3.86 2k72A13 ARG 24 HB2 -0.08 -0.01 0.01 -0.04 1.90 1.79 2k72A13 ARG 24 HB3 -0.04 0.01 -0.03 -0.04 1.80 1.70 2k72A13 ARG 24 HG2 -0.05 0.01 -0.00 -0.04 1.67 1.59 2k72A13 ARG 24 HG3 -0.06 -0.01 -0.04 -0.04 1.67 1.52 2k72A13 ARG 24 HD2 -0.06 0.02 -0.02 -0.04 3.22 3.11 2k72A13 ARG 24 HD3 -0.09 0.01 -0.06 -0.04 3.22 3.05 2k72A13 LEU 25 H 0.01 0.86 -0.22 -0.55 8.37 8.47 2k72A13 LEU 25 HA 0.04 0.19 0.76 -0.75 4.35 4.59 2k72A13 LEU 25 HB2 -0.01 0.03 0.02 -0.04 1.64 1.65 2k72A13 LEU 25 HB3 0.11 -0.04 0.14 -0.04 1.64 1.82 2k72A13 LEU 25 HG 0.05 -0.05 -0.10 -0.04 1.64 1.50 2k72A13 LEU 25 HD13 0.02 0.01 -0.03 -0.04 0.93 0.90 2k72A13 LEU 25 HD23 -0.13 -0.02 -0.14 -0.04 0.89 0.56 2k72A13 MET 26 H 0.27 0.24 -0.03 -0.55 8.47 8.41 2k72A13 MET 26 HA 0.16 -0.06 0.25 -0.75 4.52 4.11 2k72A13 MET 26 HB2 0.29 -0.02 -0.03 -0.04 2.15 2.34 2k72A13 MET 26 HB3 0.45 0.05 0.01 -0.04 2.03 2.50 2k72A13 MET 26 HG2 0.13 0.01 -0.16 -0.04 2.63 2.56 2k72A13 MET 26 HG3 0.14 -0.07 -0.40 -0.04 2.56 2.19 2k72A13 MET 26 HE3 0.25 0.01 -0.34 -0.04 2.10 1.98 2k72A13 LYS 27 H 0.24 0.51 -0.42 -0.55 8.42 8.20 2k72A13 LYS 27 HA 0.46 -0.08 0.20 -0.75 4.32 4.15 2k72A13 LYS 27 HB2 -0.10 -0.05 0.01 -0.04 1.87 1.68 2k72A13 LYS 27 HB3 0.04 0.20 -0.10 -0.04 1.79 1.89 2k72A13 LYS 27 HG2 -0.04 -0.00 -0.09 -0.04 1.46 1.29 2k72A13 LYS 27 HG3 0.05 0.03 -0.30 -0.04 1.46 1.19 2k72A13 LYS 27 HD2 0.08 -0.03 -0.01 -0.04 1.69 1.69 2k72A13 LYS 27 HD3 0.04 -0.09 0.00 -0.04 1.68 1.59 2k72A13 LYS 27 HE2 -0.13 -0.02 0.00 -0.04 2.99 2.80 2k72A13 LYS 27 HE3 -0.04 -0.03 -0.03 -0.04 2.99 2.85 2k72A13 ARG 28 H 0.13 0.76 -0.63 -0.55 8.46 8.16 2k72A13 ARG 28 HA 0.06 0.15 0.78 -0.75 4.34 4.59 2k72A13 ARG 28 HB2 0.07 0.15 0.21 -0.04 1.90 2.28 2k72A13 ARG 28 HB3 0.05 -0.07 0.02 -0.04 1.80 1.77 2k72A13 ARG 28 HG2 0.04 0.02 -0.13 -0.04 1.67 1.56 2k72A13 ARG 28 HG3 0.04 0.18 0.03 -0.04 1.67 1.87 2k72A13 ARG 28 HD2 0.03 -0.06 0.02 -0.04 3.22 3.18 2k72A13 ARG 28 HD3 0.03 -0.01 0.02 -0.04 3.22 3.21 2k72A13 LEU 29 H 0.12 0.25 0.08 -0.55 8.37 8.28 2k72A13 LEU 29 HA 0.08 0.35 1.08 -0.75 4.35 5.10 2k72A13 LEU 29 HB2 0.14 -0.18 0.19 -0.04 1.64 1.74 2k72A13 LEU 29 HB3 0.10 0.14 0.01 -0.04 1.64 1.84 2k72A13 LEU 29 HG 0.19 -0.01 -0.12 -0.04 1.64 1.66 2k72A13 LEU 29 HD13 0.25 -0.01 -0.08 -0.04 0.93 1.05 2k72A13 LEU 29 HD23 0.09 0.08 -0.11 -0.04 0.89 0.91 2k72A13 CYS 30 H 0.13 0.77 0.04 -0.55 8.50 8.90 2k72A13 CYS 30 HA 0.03 -0.00 0.56 -0.75 4.58 4.41 2k72A13 CYS 30 HB2 0.28 -0.02 -0.17 -0.04 2.97 3.01 2k72A13 CYS 30 HB3 0.13 -0.05 0.21 -0.04 2.97 3.21 2k72A13 PRO 31 HA -0.03 0.12 0.35 -0.51 4.44 4.38 2k72A13 PRO 31 HB2 0.14 -0.11 -0.26 -0.04 2.28 2.00 2k72A13 PRO 31 HB3 0.24 0.22 -0.11 -0.04 2.02 2.34 2k72A13 PRO 31 HG2 0.05 -0.06 -0.24 -0.04 2.03 1.74 2k72A13 PRO 31 HG3 0.09 0.30 -0.21 -0.04 2.03 2.17 2k72A13 PRO 31 HD2 0.04 -0.04 -0.48 -0.04 3.68 3.16 2k72A13 PRO 31 HD3 0.09 0.15 -0.31 -0.04 3.65 3.54 2k72A13 ARG 32 H 0.00 0.17 -0.17 -0.55 8.46 7.90 2k72A13 ARG 32 HA -0.01 0.10 0.25 -0.75 4.34 3.93 2k72A13 ARG 32 HB2 -0.03 -0.12 0.01 -0.04 1.90 1.72 2k72A13 ARG 32 HB3 -0.02 0.10 -0.05 -0.04 1.80 1.79 2k72A13 ARG 32 HG2 0.00 0.08 0.04 -0.04 1.67 1.75 2k72A13 ARG 32 HG3 0.00 -0.14 0.07 -0.04 1.67 1.56 2k72A13 ARG 32 HD2 -0.01 0.01 0.04 -0.04 3.22 3.23 2k72A13 ARG 32 HD3 -0.00 0.06 0.03 -0.04 3.22 3.26 2k72A13 SER 33 H -0.09 -0.00 -0.51 -0.55 8.46 7.31 2k72A13 SER 33 HA -0.08 0.07 0.32 -0.75 4.49 4.05 2k72A13 SER 33 HB2 -0.14 0.03 -0.05 -0.04 3.95 3.75 2k72A13 SER 33 HB3 -0.13 0.08 -0.13 -0.04 3.93 3.71 2k72A13 CYS 34 H -0.41 0.11 -0.10 -0.55 8.50 7.55 2k72A13 CYS 34 HA -0.16 0.13 0.51 -0.75 4.58 4.30 2k72A13 CYS 34 HB2 -2.34 -0.02 0.12 -0.04 2.97 0.69 2k72A13 CYS 34 HB3 -0.47 0.07 0.18 -0.04 2.97 2.71 2k72A13 ASP 35 H -0.09 0.38 -0.97 -0.55 8.40 7.17 2k72A13 ASP 35 HA 0.03 -0.04 0.20 -0.75 4.63 4.08 2k72A13 ASP 35 HB2 0.04 -0.03 -0.59 -0.04 2.71 2.09 2k72A13 ASP 35 HB3 0.08 0.03 0.10 -0.04 2.70 2.87 2k72A13 PHE 36 H 0.02 0.12 -0.82 -0.55 8.34 7.11 2k72A13 PHE 36 HA 0.02 0.09 0.29 -0.75 4.62 4.27 2k72A13 PHE 36 HB2 0.04 -0.24 0.01 -0.04 3.15 2.92 2k72A13 PHE 36 HB3 0.03 0.05 -0.03 -0.04 3.06 3.07 2k72A13 PHE 36 HD2 0.04 0.10 -0.18 -0.04 7.28 7.20 2k72A13 PHE 36 HE2 0.06 -0.05 0.04 -0.04 7.38 7.38 2k72A13 PHE 36 HZ 0.05 0.08 0.22 -0.04 7.32 7.63 2k72A13 CYS 37 H 0.14 -0.11 -0.86 -0.55 8.50 7.12 2k72A13 CYS 37 HA 0.09 0.28 0.66 -0.75 4.58 4.85 2k72A13 CYS 37 HB2 0.08 -0.15 -0.21 -0.04 2.97 2.65 2k72A13 CYS 37 HB3 0.06 0.07 -0.05 -0.04 2.97 3.01