============================================================================= 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 3.046 16.523 -1.339 -99.200 -91.000 PHE 8 1.000 -12.582 -1.982 0.569 -99.200 -91.000 TRP 13 1.040 -2.668 -8.696 -3.750 -99.200 -91.000 TRP6 13 1.020 -3.448 -6.807 -5.002 -99.200 -91.000 PHE 18 1.000 0.745 -9.316 -4.789 -99.200 -91.000 PHE 36 1.000 4.179 -1.563 -0.273 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k72A11 TYR 1 HA 0.01 -0.02 0.18 -0.75 4.56 3.98 2k72A11 TYR 1 HB2 0.01 -0.01 0.06 -0.04 3.06 3.08 2k72A11 TYR 1 HB3 0.01 -0.01 -0.07 -0.04 2.98 2.88 2k72A11 TYR 1 HD2 0.01 -0.00 0.03 -0.04 7.15 7.14 2k72A11 TYR 1 HE2 0.01 -0.00 0.01 -0.04 6.85 6.82 2k72A11 GLY 2 H 0.15 0.18 0.03 -0.55 8.43 8.25 2k72A11 GLY 2 HA2 0.08 0.07 0.65 -0.51 4.01 4.30 2k72A11 GLY 2 HA3 0.07 -0.02 0.36 -0.51 4.01 3.90 2k72A11 CYS 3 H 0.07 0.30 0.05 -0.55 8.50 8.38 2k72A11 CYS 3 HA 0.06 0.20 0.88 -0.75 4.58 4.96 2k72A11 CYS 3 HB2 0.06 0.00 0.13 -0.04 2.97 3.13 2k72A11 CYS 3 HB3 0.06 -0.11 -0.01 -0.04 2.97 2.88 2k72A11 LEU 4 H 0.04 0.38 0.05 -0.55 8.37 8.30 2k72A11 LEU 4 HA 0.06 0.00 0.48 -0.75 4.35 4.13 2k72A11 LEU 4 HB2 0.05 -0.05 0.11 -0.04 1.64 1.71 2k72A11 LEU 4 HB3 0.05 0.08 -0.46 -0.04 1.64 1.26 2k72A11 LEU 4 HG 0.04 0.23 -0.39 -0.04 1.64 1.48 2k72A11 LEU 4 HD13 0.03 -0.00 -0.06 -0.04 0.93 0.86 2k72A11 LEU 4 HD23 0.04 -0.02 -0.17 -0.04 0.89 0.70 2k72A11 ASP 5 H 0.06 0.08 0.11 -0.55 8.40 8.11 2k72A11 ASP 5 HA 0.06 0.15 0.18 -0.75 4.63 4.27 2k72A11 ASP 5 HB2 0.11 0.05 0.42 -0.04 2.71 3.24 2k72A11 ASP 5 HB3 0.08 -0.33 0.08 -0.04 2.70 2.48 2k72A11 ARG 6 H 0.11 0.46 0.41 -0.55 8.46 8.89 2k72A11 ARG 6 HA 0.06 0.20 0.84 -0.75 4.34 4.68 2k72A11 ARG 6 HB2 0.05 -0.01 0.19 -0.04 1.90 2.09 2k72A11 ARG 6 HB3 0.05 0.12 -0.10 -0.04 1.80 1.83 2k72A11 ARG 6 HG2 0.11 0.12 0.22 -0.04 1.67 2.08 2k72A11 ARG 6 HG3 0.11 -0.05 -0.12 -0.04 1.67 1.57 2k72A11 ARG 6 HD2 0.05 0.11 0.02 -0.04 3.22 3.35 2k72A11 ARG 6 HD3 0.08 -0.05 0.00 -0.04 3.22 3.21 2k72A11 ILE 7 H 0.12 0.12 0.25 -0.55 8.25 8.19 2k72A11 ILE 7 HA 0.07 0.21 0.62 -0.75 4.18 4.33 2k72A11 ILE 7 HB 0.00 -0.04 0.04 -0.04 1.89 1.85 2k72A11 ILE 7 HG12 0.19 -0.04 -0.09 -0.04 1.49 1.50 2k72A11 ILE 7 HG13 0.11 -0.23 -0.06 -0.04 1.21 0.98 2k72A11 ILE 7 HG23 0.08 0.06 -0.06 -0.04 0.93 0.97 2k72A11 ILE 7 HD13 0.30 0.04 -0.11 -0.04 0.88 1.06 2k72A11 PHE 8 H 0.14 0.26 0.09 -0.55 8.34 8.29 2k72A11 PHE 8 HA -0.06 0.13 0.73 -0.75 4.62 4.67 2k72A11 PHE 8 HB2 -0.06 0.03 0.15 -0.04 3.15 3.23 2k72A11 PHE 8 HB3 -0.08 0.04 0.25 -0.04 3.06 3.23 2k72A11 PHE 8 HD2 -0.03 0.00 -0.06 -0.04 7.28 7.15 2k72A11 PHE 8 HE2 -0.01 0.03 -0.00 -0.04 7.38 7.35 2k72A11 PHE 8 HZ -0.01 0.03 0.00 -0.04 7.32 7.30 2k72A11 VAL 9 H -0.13 0.20 -0.58 -0.55 8.24 7.19 2k72A11 VAL 9 HA -0.38 0.23 0.81 -0.75 4.13 4.04 2k72A11 VAL 9 HB -0.48 -0.05 -0.12 -0.04 2.12 1.44 2k72A11 VAL 9 HG13 -2.21 0.01 -0.09 -0.04 0.97 -1.36 2k72A11 VAL 9 HG23 -0.40 0.06 -0.03 -0.04 0.95 0.54 2k72A11 CYS 10 H -0.12 0.17 0.01 -0.55 8.50 8.01 2k72A11 CYS 10 HA 0.42 0.13 0.43 -0.75 4.58 4.81 2k72A11 CYS 10 HB2 0.02 -0.04 0.19 -0.04 2.97 3.10 2k72A11 CYS 10 HB3 0.16 0.07 0.13 -0.04 2.97 3.28 2k72A11 THR 11 H -0.09 0.12 -0.04 -0.55 8.28 7.72 2k72A11 THR 11 HA 0.02 0.11 0.34 -0.75 4.39 4.11 2k72A11 THR 11 HB -0.12 0.05 -0.01 -0.04 4.32 4.20 2k72A11 THR 11 HG23 -0.05 0.04 0.03 -0.04 1.22 1.19 2k72A11 SER 12 H -0.18 0.06 -0.37 -0.55 8.46 7.42 2k72A11 SER 12 HA -0.09 0.06 0.29 -0.75 4.49 3.99 2k72A11 SER 12 HB2 -0.21 0.02 0.07 -0.04 3.95 3.79 2k72A11 SER 12 HB3 -0.41 0.01 0.04 -0.04 3.93 3.53 2k72A11 TRP 13 H -0.08 0.36 -0.42 -0.55 7.97 7.28 2k72A11 TRP 13 HA -0.20 0.06 0.41 -0.75 4.62 4.13 2k72A11 TRP 13 HB2 -0.02 0.23 0.27 -0.04 3.23 3.67 2k72A11 TRP 13 HB3 0.17 -0.13 -0.05 -0.04 3.23 3.17 2k72A11 TRP 13 HD1 -0.84 0.01 -0.04 -0.04 7.22 6.31 2k72A11 TRP 13 HE1 -0.72 0.02 -0.05 -0.04 10.20 9.41 2k72A11 TRP 13 HE3 0.01 -0.08 -0.12 -0.04 7.59 7.36 2k72A11 TRP 13 HZ2 -0.11 0.03 -0.06 -0.04 7.44 7.26 2k72A11 TRP 13 HZ3 0.01 -0.06 -0.19 -0.04 7.13 6.85 2k72A11 TRP 13 HH2 0.00 0.02 -0.09 -0.04 7.19 7.08 2k72A11 ALA 14 H 0.24 0.60 -0.00 -0.55 8.40 8.68 2k72A11 ALA 14 HA 0.21 -0.17 0.40 -0.75 4.34 4.03 2k72A11 ALA 14 HB3 0.11 0.03 0.09 -0.04 1.41 1.61 2k72A11 ARG 15 H 0.08 0.45 -0.30 -0.55 8.46 8.14 2k72A11 ARG 15 HA 0.06 0.08 0.58 -0.75 4.34 4.30 2k72A11 ARG 15 HB2 0.02 0.08 0.08 -0.04 1.90 2.04 2k72A11 ARG 15 HB3 0.02 -0.00 0.05 -0.04 1.80 1.83 2k72A11 ARG 15 HG2 0.03 -0.04 -0.06 -0.04 1.67 1.56 2k72A11 ARG 15 HG3 0.01 -0.02 -0.01 -0.04 1.67 1.61 2k72A11 ARG 15 HD2 0.02 -0.00 0.04 -0.04 3.22 3.23 2k72A11 ARG 15 HD3 0.03 0.02 0.07 -0.04 3.22 3.31 2k72A11 LYS 16 H 0.14 0.28 -0.38 -0.55 8.42 7.91 2k72A11 LYS 16 HA 0.09 0.11 0.61 -0.75 4.32 4.37 2k72A11 LYS 16 HB2 0.07 0.07 0.09 -0.04 1.87 2.06 2k72A11 LYS 16 HB3 0.22 -0.06 0.20 -0.04 1.79 2.11 2k72A11 LYS 16 HG2 0.11 -0.06 0.00 -0.04 1.46 1.47 2k72A11 LYS 16 HG3 0.22 -0.02 0.05 -0.04 1.46 1.67 2k72A11 LYS 16 HD2 0.08 0.07 0.15 -0.04 1.69 1.95 2k72A11 LYS 16 HD3 0.06 -0.03 0.03 -0.04 1.68 1.70 2k72A11 LYS 16 HE2 0.13 0.01 0.07 -0.04 2.99 3.16 2k72A11 LYS 16 HE3 0.07 -0.00 0.04 -0.04 2.99 3.06 2k72A11 GLY 17 H 0.15 0.23 -0.55 -0.55 8.43 7.71 2k72A11 GLY 17 HA2 0.11 -0.02 0.33 -0.51 4.01 3.92 2k72A11 GLY 17 HA3 0.11 0.14 0.51 -0.51 4.01 4.27 2k72A11 PHE 18 H 0.31 0.38 0.04 -0.55 8.34 8.51 2k72A11 PHE 18 HA -0.04 0.16 0.79 -0.75 4.62 4.78 2k72A11 PHE 18 HB2 0.17 0.21 -0.04 -0.04 3.15 3.45 2k72A11 PHE 18 HB3 0.03 -0.03 -0.23 -0.04 3.06 2.79 2k72A11 PHE 18 HD2 -0.47 0.06 -0.17 -0.04 7.28 6.66 2k72A11 PHE 18 HE2 -0.79 0.02 -0.06 -0.04 7.38 6.51 2k72A11 PHE 18 HZ -0.36 0.02 -0.04 -0.04 7.32 6.90 2k72A11 CYS 19 H 0.23 0.15 0.05 -0.55 8.50 8.38 2k72A11 CYS 19 HA 0.47 0.15 0.47 -0.75 4.58 4.91 2k72A11 CYS 19 HB2 0.17 0.01 0.14 -0.04 2.97 3.25 2k72A11 CYS 19 HB3 0.11 0.12 0.02 -0.04 2.97 3.18 2k72A11 ASP 20 H 0.07 -0.08 -0.28 -0.55 8.40 7.56 2k72A11 ASP 20 HA -0.03 0.29 0.83 -0.75 4.63 4.97 2k72A11 ASP 20 HB2 0.03 -0.08 0.03 -0.04 2.71 2.64 2k72A11 ASP 20 HB3 -0.00 0.07 -0.06 -0.04 2.70 2.66 2k72A11 VAL 21 H 0.01 -0.09 -0.24 -0.55 8.24 7.36 2k72A11 VAL 21 HA -0.03 0.20 0.70 -0.75 4.13 4.24 2k72A11 VAL 21 HB 0.01 0.09 0.17 -0.04 2.12 2.36 2k72A11 VAL 21 HG13 -0.06 -0.01 -0.05 -0.04 0.97 0.81 2k72A11 VAL 21 HG23 -0.00 0.00 0.03 -0.04 0.95 0.94 2k72A11 ARG 22 H -0.19 0.06 -0.01 -0.55 8.46 7.76 2k72A11 ARG 22 HA -0.29 0.18 0.66 -0.75 4.34 4.13 2k72A11 ARG 22 HB2 -1.15 0.04 0.22 -0.04 1.90 0.98 2k72A11 ARG 22 HB3 -1.13 -0.11 0.12 -0.04 1.80 0.64 2k72A11 ARG 22 HG2 -0.37 0.03 -0.06 -0.04 1.67 1.22 2k72A11 ARG 22 HG3 -1.25 0.01 0.02 -0.04 1.67 0.42 2k72A11 ARG 22 HD2 -0.31 0.04 0.04 -0.04 3.22 2.95 2k72A11 ARG 22 HD3 -0.21 0.03 -0.02 -0.04 3.22 2.98 2k72A11 GLN 23 H -0.06 0.01 -0.78 -0.55 8.47 7.09 2k72A11 GLN 23 HA 0.36 0.06 0.22 -0.75 4.36 4.25 2k72A11 GLN 23 HB2 0.10 0.02 -0.16 -0.04 2.15 2.07 2k72A11 GLN 23 HB3 0.04 0.29 -0.08 -0.04 2.02 2.23 2k72A11 GLN 23 HG2 -0.02 0.28 -0.42 -0.04 2.40 2.20 2k72A11 GLN 23 HG3 -0.04 -0.26 -0.49 -0.04 2.39 1.56 2k72A11 GLN 23 HE21 -0.03 0.12 -0.02 -0.04 6.97 7.00 2k72A11 GLN 23 HE22 -0.02 -0.04 -0.03 -0.04 7.69 7.56 2k72A11 ARG 24 H -0.05 0.10 -0.57 -0.55 8.46 7.39 2k72A11 ARG 24 HA -0.01 0.02 0.29 -0.75 4.34 3.88 2k72A11 ARG 24 HB2 -0.10 0.02 0.02 -0.04 1.90 1.80 2k72A11 ARG 24 HB3 -0.06 -0.01 0.01 -0.04 1.80 1.69 2k72A11 ARG 24 HG2 -0.03 0.01 0.01 -0.04 1.67 1.62 2k72A11 ARG 24 HG3 -0.04 -0.02 -0.03 -0.04 1.67 1.55 2k72A11 ARG 24 HD2 -0.05 -0.02 -0.01 -0.04 3.22 3.11 2k72A11 ARG 24 HD3 -0.03 -0.00 -0.01 -0.04 3.22 3.14 2k72A11 LEU 25 H -0.21 1.07 -0.22 -0.55 8.37 8.47 2k72A11 LEU 25 HA -0.16 0.12 0.79 -0.75 4.35 4.35 2k72A11 LEU 25 HB2 -0.23 0.01 0.02 -0.04 1.64 1.40 2k72A11 LEU 25 HB3 -0.46 0.05 0.07 -0.04 1.64 1.26 2k72A11 LEU 25 HG -0.21 -0.10 0.02 -0.04 1.64 1.31 2k72A11 LEU 25 HD13 -0.12 0.01 -0.00 -0.04 0.93 0.77 2k72A11 LEU 25 HD23 -0.41 -0.02 -0.15 -0.04 0.89 0.28 2k72A11 MET 26 H -0.29 0.28 -0.23 -0.55 8.47 7.68 2k72A11 MET 26 HA -0.37 -0.07 0.35 -0.75 4.52 3.68 2k72A11 MET 26 HB2 -0.10 0.12 -0.03 -0.04 2.15 2.09 2k72A11 MET 26 HB3 -0.58 -0.02 0.09 -0.04 2.03 1.48 2k72A11 MET 26 HG2 -0.23 -0.01 -0.20 -0.04 2.63 2.15 2k72A11 MET 26 HG3 0.16 -0.09 -0.46 -0.04 2.56 2.13 2k72A11 MET 26 HE3 0.37 -0.03 -0.06 -0.04 2.10 2.33 2k72A11 LYS 27 H -0.33 0.35 -0.82 -0.55 8.42 7.06 2k72A11 LYS 27 HA -0.58 0.16 0.81 -0.75 4.32 3.95 2k72A11 LYS 27 HB2 0.01 0.15 -0.18 -0.04 1.87 1.80 2k72A11 LYS 27 HB3 -0.08 0.00 -0.01 -0.04 1.79 1.66 2k72A11 LYS 27 HG2 0.03 -0.00 -0.13 -0.04 1.46 1.31 2k72A11 LYS 27 HG3 0.08 -0.05 -0.04 -0.04 1.46 1.41 2k72A11 LYS 27 HD2 0.29 0.02 -0.10 -0.04 1.69 1.87 2k72A11 LYS 27 HD3 0.09 -0.01 -0.06 -0.04 1.68 1.66 2k72A11 LYS 27 HE2 0.11 -0.01 -0.09 -0.04 2.99 2.96 2k72A11 LYS 27 HE3 0.29 -0.01 -0.06 -0.04 2.99 3.17 2k72A11 ARG 28 H -0.14 0.15 0.14 -0.55 8.46 8.06 2k72A11 ARG 28 HA -0.03 0.25 0.79 -0.75 4.34 4.60 2k72A11 ARG 28 HB2 -0.04 -0.01 0.07 -0.04 1.90 1.88 2k72A11 ARG 28 HB3 -0.01 0.03 0.10 -0.04 1.80 1.88 2k72A11 ARG 28 HG2 -0.04 -0.13 -0.17 -0.04 1.67 1.28 2k72A11 ARG 28 HG3 -0.03 0.04 0.04 -0.04 1.67 1.67 2k72A11 ARG 28 HD2 -0.00 -0.01 0.03 -0.04 3.22 3.20 2k72A11 ARG 28 HD3 0.00 0.08 -0.06 -0.04 3.22 3.20 2k72A11 LEU 29 H -0.11 0.05 0.04 -0.55 8.37 7.81 2k72A11 LEU 29 HA 0.03 0.27 0.86 -0.75 4.35 4.77 2k72A11 LEU 29 HB2 0.13 -0.08 0.01 -0.04 1.64 1.66 2k72A11 LEU 29 HB3 0.03 0.08 0.00 -0.04 1.64 1.71 2k72A11 LEU 29 HG -0.10 -0.18 0.12 -0.04 1.64 1.43 2k72A11 LEU 29 HD13 -0.13 -0.02 -0.11 -0.04 0.93 0.63 2k72A11 LEU 29 HD23 -0.10 -0.05 0.14 -0.04 0.89 0.84 2k72A11 CYS 30 H -0.11 0.09 -0.26 -0.55 8.50 7.68 2k72A11 CYS 30 HA 0.09 0.02 0.71 -0.75 4.58 4.65 2k72A11 CYS 30 HB2 0.19 0.05 -0.11 -0.04 2.97 3.06 2k72A11 CYS 30 HB3 0.24 -0.06 0.21 -0.04 2.97 3.31 2k72A11 PRO 31 HA 0.05 0.24 0.48 -0.51 4.44 4.69 2k72A11 PRO 31 HB2 0.12 -0.10 -0.03 -0.04 2.28 2.23 2k72A11 PRO 31 HB3 0.00 0.30 0.10 -0.04 2.02 2.38 2k72A11 PRO 31 HG2 0.05 -0.11 -0.29 -0.04 2.03 1.64 2k72A11 PRO 31 HG3 0.00 0.36 -0.02 -0.04 2.03 2.32 2k72A11 PRO 31 HD2 0.03 0.01 -0.97 -0.04 3.68 2.71 2k72A11 PRO 31 HD3 -0.05 -0.06 -0.56 -0.04 3.65 2.94 2k72A11 ARG 32 H 0.08 0.06 -0.50 -0.55 8.46 7.54 2k72A11 ARG 32 HA 0.08 0.21 0.45 -0.75 4.34 4.34 2k72A11 ARG 32 HB2 0.07 -0.09 0.05 -0.04 1.90 1.89 2k72A11 ARG 32 HB3 0.06 -0.02 -0.00 -0.04 1.80 1.80 2k72A11 ARG 32 HG2 0.05 0.02 -0.01 -0.04 1.67 1.69 2k72A11 ARG 32 HG3 0.06 0.07 0.05 -0.04 1.67 1.81 2k72A11 ARG 32 HD2 0.05 0.13 0.04 -0.04 3.22 3.41 2k72A11 ARG 32 HD3 0.06 -0.08 0.01 -0.04 3.22 3.17 2k72A11 SER 33 H 0.10 0.05 -0.13 -0.55 8.46 7.93 2k72A11 SER 33 HA 0.05 0.11 0.35 -0.75 4.49 4.25 2k72A11 SER 33 HB2 0.13 0.01 0.00 -0.04 3.95 4.05 2k72A11 SER 33 HB3 0.11 0.09 -0.18 -0.04 3.93 3.90 2k72A11 CYS 34 H 0.22 -0.04 -0.66 -0.55 8.50 7.47 2k72A11 CYS 34 HA 0.10 0.23 0.82 -0.75 4.58 4.97 2k72A11 CYS 34 HB2 0.63 0.01 0.00 -0.04 2.97 3.57 2k72A11 CYS 34 HB3 0.07 0.08 0.04 -0.04 2.97 3.12 2k72A11 ASP 35 H 0.17 0.03 -0.26 -0.55 8.40 7.79 2k72A11 ASP 35 HA 0.10 0.01 0.38 -0.75 4.63 4.38 2k72A11 ASP 35 HB2 0.04 -0.03 -0.76 -0.04 2.71 1.92 2k72A11 ASP 35 HB3 0.01 0.04 0.23 -0.04 2.70 2.94 2k72A11 PHE 36 H 0.52 0.08 -0.02 -0.55 8.34 8.36 2k72A11 PHE 36 HA 0.01 0.08 0.30 -0.75 4.62 4.25 2k72A11 PHE 36 HB2 0.02 -0.14 0.20 -0.04 3.15 3.19 2k72A11 PHE 36 HB3 0.01 0.03 0.04 -0.04 3.06 3.09 2k72A11 PHE 36 HD2 0.01 -0.16 -0.03 -0.04 7.28 7.06 2k72A11 PHE 36 HE2 0.00 -0.11 -0.03 -0.04 7.38 7.20 2k72A11 PHE 36 HZ -0.02 -0.17 0.11 -0.04 7.32 7.20 2k72A11 CYS 37 H 0.16 -0.04 -0.58 -0.55 8.50 7.49 2k72A11 CYS 37 HA 0.07 0.15 0.37 -0.75 4.58 4.42 2k72A11 CYS 37 HB2 0.09 -0.10 -0.04 -0.04 2.97 2.88 2k72A11 CYS 37 HB3 0.05 0.02 -0.02 -0.04 2.97 2.98