============================================================================= 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 0.257 15.268 -4.836 -99.200 -91.000 PHE 8 1.000 -12.614 -1.051 -2.496 -99.200 -91.000 TRP 13 1.040 -2.840 -8.299 -3.807 -99.200 -91.000 TRP6 13 1.020 -2.980 -6.294 -5.117 -99.200 -91.000 PHE 18 1.000 0.680 -9.347 -4.418 -99.200 -91.000 PHE 36 1.000 5.157 -1.308 -0.049 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k72A15 TYR 1 HA 0.01 -0.03 0.14 -0.75 4.56 3.93 2k72A15 TYR 1 HB2 0.01 -0.01 0.05 -0.04 3.06 3.07 2k72A15 TYR 1 HB3 0.01 0.02 0.09 -0.04 2.98 3.06 2k72A15 TYR 1 HD2 0.01 0.00 0.07 -0.04 7.15 7.19 2k72A15 TYR 1 HE2 0.01 0.00 0.00 -0.04 6.85 6.82 2k72A15 GLY 2 H -0.02 0.01 0.11 -0.55 8.43 7.98 2k72A15 GLY 2 HA2 -0.04 -0.00 0.30 -0.51 4.01 3.76 2k72A15 GLY 2 HA3 0.01 0.24 0.91 -0.51 4.01 4.67 2k72A15 CYS 3 H 0.03 -0.00 0.03 -0.55 8.50 8.01 2k72A15 CYS 3 HA 0.05 0.14 0.59 -0.75 4.58 4.61 2k72A15 CYS 3 HB2 0.05 0.04 -0.09 -0.04 2.97 2.93 2k72A15 CYS 3 HB3 0.04 -0.06 0.13 -0.04 2.97 3.04 2k72A15 LEU 4 H 0.03 0.25 0.04 -0.55 8.37 8.14 2k72A15 LEU 4 HA 0.01 0.12 0.84 -0.75 4.35 4.58 2k72A15 LEU 4 HB2 0.00 0.04 0.09 -0.04 1.64 1.73 2k72A15 LEU 4 HB3 0.02 0.04 -0.16 -0.04 1.64 1.49 2k72A15 LEU 4 HG 0.01 -0.01 0.02 -0.04 1.64 1.62 2k72A15 LEU 4 HD13 0.01 0.08 -0.12 -0.04 0.93 0.86 2k72A15 LEU 4 HD23 -0.01 -0.04 0.01 -0.04 0.89 0.82 2k72A15 ASP 5 H -0.01 0.11 0.19 -0.55 8.40 8.13 2k72A15 ASP 5 HA 0.05 0.25 0.81 -0.75 4.63 5.00 2k72A15 ASP 5 HB2 -0.06 -0.14 0.09 -0.04 2.71 2.56 2k72A15 ASP 5 HB3 -0.03 -0.14 0.17 -0.04 2.70 2.66 2k72A15 ARG 6 H 0.09 0.58 0.36 -0.55 8.46 8.93 2k72A15 ARG 6 HA 0.05 0.19 0.78 -0.75 4.34 4.60 2k72A15 ARG 6 HB2 0.10 -0.03 0.33 -0.04 1.90 2.26 2k72A15 ARG 6 HB3 0.09 -0.06 0.11 -0.04 1.80 1.90 2k72A15 ARG 6 HG2 0.04 -0.01 0.11 -0.04 1.67 1.76 2k72A15 ARG 6 HG3 0.04 -0.01 0.09 -0.04 1.67 1.74 2k72A15 ARG 6 HD2 0.03 -0.01 -0.15 -0.04 3.22 3.04 2k72A15 ARG 6 HD3 0.05 0.09 0.20 -0.04 3.22 3.52 2k72A15 ILE 7 H 0.03 -0.07 -0.13 -0.55 8.25 7.54 2k72A15 ILE 7 HA 0.13 0.32 0.79 -0.75 4.18 4.67 2k72A15 ILE 7 HB -0.13 -0.28 0.12 -0.04 1.89 1.55 2k72A15 ILE 7 HG12 0.14 0.25 -0.35 -0.04 1.49 1.49 2k72A15 ILE 7 HG13 0.16 -0.15 -0.30 -0.04 1.21 0.88 2k72A15 ILE 7 HG23 0.00 0.05 0.07 -0.04 0.93 1.00 2k72A15 ILE 7 HD13 0.33 -0.00 -0.08 -0.04 0.88 1.09 2k72A15 PHE 8 H -0.02 0.15 0.11 -0.55 8.34 8.02 2k72A15 PHE 8 HA -0.09 0.21 0.77 -0.75 4.62 4.75 2k72A15 PHE 8 HB2 -0.10 0.00 -0.06 -0.04 3.15 2.95 2k72A15 PHE 8 HB3 -0.11 0.02 0.19 -0.04 3.06 3.11 2k72A15 PHE 8 HD2 -0.05 -0.05 -0.18 -0.04 7.28 6.96 2k72A15 PHE 8 HE2 -0.02 0.02 -0.01 -0.04 7.38 7.32 2k72A15 PHE 8 HZ -0.02 0.01 0.01 -0.04 7.32 7.28 2k72A15 VAL 9 H -0.33 0.08 0.06 -0.55 8.24 7.50 2k72A15 VAL 9 HA -0.30 0.27 0.91 -0.75 4.13 4.26 2k72A15 VAL 9 HB -0.99 0.02 0.14 -0.04 2.12 1.25 2k72A15 VAL 9 HG13 -0.36 0.09 -0.22 -0.04 0.97 0.44 2k72A15 VAL 9 HG23 -2.11 -0.01 -0.09 -0.04 0.95 -1.30 2k72A15 CYS 10 H -0.18 0.17 -0.03 -0.55 8.50 7.91 2k72A15 CYS 10 HA 0.27 0.07 0.39 -0.75 4.58 4.56 2k72A15 CYS 10 HB2 -0.03 0.11 0.02 -0.04 2.97 3.03 2k72A15 CYS 10 HB3 0.08 -0.08 0.10 -0.04 2.97 3.02 2k72A15 THR 11 H -0.07 0.05 -0.46 -0.55 8.28 7.25 2k72A15 THR 11 HA 0.02 0.17 0.49 -0.75 4.39 4.32 2k72A15 THR 11 HB -0.03 0.07 -0.05 -0.04 4.32 4.27 2k72A15 THR 11 HG23 -0.01 0.04 -0.02 -0.04 1.22 1.18 2k72A15 SER 12 H -0.10 0.01 -0.10 -0.55 8.46 7.72 2k72A15 SER 12 HA -0.02 0.13 0.38 -0.75 4.49 4.22 2k72A15 SER 12 HB2 -0.17 -0.05 0.19 -0.04 3.95 3.88 2k72A15 SER 12 HB3 -0.26 0.03 0.03 -0.04 3.93 3.69 2k72A15 TRP 13 H 0.03 0.59 -0.25 -0.55 7.97 7.79 2k72A15 TRP 13 HA -0.21 0.10 0.44 -0.75 4.62 4.20 2k72A15 TRP 13 HB2 0.12 0.10 0.12 -0.04 3.23 3.53 2k72A15 TRP 13 HB3 0.44 -0.07 -0.04 -0.04 3.23 3.52 2k72A15 TRP 13 HD1 -0.65 0.05 -0.06 -0.04 7.22 6.52 2k72A15 TRP 13 HE1 -0.42 0.06 -0.04 -0.04 10.20 9.76 2k72A15 TRP 13 HE3 0.22 -0.03 -0.09 -0.04 7.59 7.65 2k72A15 TRP 13 HZ2 0.06 0.07 -0.04 -0.04 7.44 7.49 2k72A15 TRP 13 HZ3 0.14 -0.05 -0.09 -0.04 7.13 7.09 2k72A15 TRP 13 HH2 0.12 0.07 -0.07 -0.04 7.19 7.27 2k72A15 ALA 14 H 0.30 0.44 -0.09 -0.55 8.40 8.51 2k72A15 ALA 14 HA 0.17 -0.26 0.43 -0.75 4.34 3.93 2k72A15 ALA 14 HB3 0.09 0.09 0.06 -0.04 1.41 1.61 2k72A15 ARG 15 H 0.12 0.19 -0.98 -0.55 8.46 7.23 2k72A15 ARG 15 HA 0.04 0.03 0.36 -0.75 4.34 4.02 2k72A15 ARG 15 HB2 0.05 0.05 0.20 -0.04 1.90 2.16 2k72A15 ARG 15 HB3 0.04 -0.02 0.01 -0.04 1.80 1.78 2k72A15 ARG 15 HG2 0.02 -0.01 0.06 -0.04 1.67 1.70 2k72A15 ARG 15 HG3 0.01 -0.04 -0.10 -0.04 1.67 1.50 2k72A15 ARG 15 HD2 0.01 0.02 0.02 -0.04 3.22 3.23 2k72A15 ARG 15 HD3 0.01 -0.01 0.01 -0.04 3.22 3.19 2k72A15 LYS 16 H 0.12 0.23 -0.43 -0.55 8.42 7.79 2k72A15 LYS 16 HA 0.06 0.23 0.89 -0.75 4.32 4.73 2k72A15 LYS 16 HB2 0.06 -0.01 0.10 -0.04 1.87 1.98 2k72A15 LYS 16 HB3 0.06 0.04 -0.08 -0.04 1.79 1.77 2k72A15 LYS 16 HG2 0.17 -0.12 0.10 -0.04 1.46 1.57 2k72A15 LYS 16 HG3 0.13 -0.06 -0.14 -0.04 1.46 1.35 2k72A15 LYS 16 HD2 0.08 0.18 0.11 -0.04 1.69 2.01 2k72A15 LYS 16 HD3 0.04 -0.15 0.16 -0.04 1.68 1.68 2k72A15 LYS 16 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 2k72A15 LYS 16 HE3 0.02 0.03 -0.01 -0.04 2.99 2.99 2k72A15 GLY 17 H 0.13 0.04 0.07 -0.55 8.43 8.13 2k72A15 GLY 17 HA2 0.07 0.08 0.33 -0.51 4.01 3.98 2k72A15 GLY 17 HA3 0.07 0.28 0.93 -0.51 4.01 4.78 2k72A15 PHE 18 H 0.28 0.39 0.12 -0.55 8.34 8.58 2k72A15 PHE 18 HA -0.05 0.02 0.36 -0.75 4.62 4.20 2k72A15 PHE 18 HB2 0.10 0.33 0.11 -0.04 3.15 3.65 2k72A15 PHE 18 HB3 0.08 -0.08 -0.27 -0.04 3.06 2.75 2k72A15 PHE 18 HD2 -0.49 -0.01 -0.04 -0.04 7.28 6.69 2k72A15 PHE 18 HE2 -1.40 0.03 -0.03 -0.04 7.38 5.94 2k72A15 PHE 18 HZ -0.50 0.06 -0.02 -0.04 7.32 6.82 2k72A15 CYS 19 H 0.14 0.09 -0.44 -0.55 8.50 7.74 2k72A15 CYS 19 HA 0.16 0.02 0.34 -0.75 4.58 4.34 2k72A15 CYS 19 HB2 0.00 0.04 -0.01 -0.04 2.97 2.96 2k72A15 CYS 19 HB3 -0.18 0.15 0.10 -0.04 2.97 3.00 2k72A15 ASP 20 H 0.01 0.26 -0.77 -0.55 8.40 7.35 2k72A15 ASP 20 HA 0.05 0.25 0.87 -0.75 4.63 5.05 2k72A15 ASP 20 HB2 0.02 -0.01 0.06 -0.04 2.71 2.75 2k72A15 ASP 20 HB3 0.01 0.02 0.08 -0.04 2.70 2.77 2k72A15 VAL 21 H -0.01 0.35 0.18 -0.55 8.24 8.21 2k72A15 VAL 21 HA -0.04 0.08 0.38 -0.75 4.13 3.80 2k72A15 VAL 21 HB -0.01 0.03 0.02 -0.04 2.12 2.11 2k72A15 VAL 21 HG13 0.02 0.03 0.08 -0.04 0.97 1.06 2k72A15 VAL 21 HG23 0.05 -0.03 0.01 -0.04 0.95 0.94 2k72A15 ARG 22 H -0.33 0.12 -0.07 -0.55 8.46 7.62 2k72A15 ARG 22 HA -0.30 0.21 0.75 -0.75 4.34 4.25 2k72A15 ARG 22 HB2 -1.21 -0.03 0.11 -0.04 1.90 0.73 2k72A15 ARG 22 HB3 -1.50 -0.10 0.05 -0.04 1.80 0.20 2k72A15 ARG 22 HG2 -0.22 -0.01 0.02 -0.04 1.67 1.42 2k72A15 ARG 22 HG3 -0.28 0.03 0.08 -0.04 1.67 1.45 2k72A15 ARG 22 HD2 -0.12 -0.10 -0.28 -0.04 3.22 2.68 2k72A15 ARG 22 HD3 0.07 0.01 -0.05 -0.04 3.22 3.21 2k72A15 GLN 23 H -0.22 0.14 -0.76 -0.55 8.47 7.09 2k72A15 GLN 23 HA -0.07 -0.11 0.23 -0.75 4.36 3.65 2k72A15 GLN 23 HB2 0.22 0.06 0.03 -0.04 2.15 2.42 2k72A15 GLN 23 HB3 0.04 -0.11 -0.56 -0.04 2.02 1.35 2k72A15 GLN 23 HG2 -0.02 0.05 0.02 -0.04 2.40 2.40 2k72A15 GLN 23 HG3 -0.12 -0.23 -0.16 -0.04 2.39 1.84 2k72A15 GLN 23 HE21 -0.05 0.01 -0.06 -0.04 6.97 6.83 2k72A15 GLN 23 HE22 -0.11 -0.01 -0.09 -0.04 7.69 7.44 2k72A15 ARG 24 H -0.20 0.13 -0.84 -0.55 8.46 6.99 2k72A15 ARG 24 HA -0.20 0.04 0.30 -0.75 4.34 3.73 2k72A15 ARG 24 HB2 -0.16 0.00 0.03 -0.04 1.90 1.73 2k72A15 ARG 24 HB3 -0.13 -0.01 -0.03 -0.04 1.80 1.59 2k72A15 ARG 24 HG2 -0.12 -0.00 -0.00 -0.04 1.67 1.51 2k72A15 ARG 24 HG3 -0.10 0.01 0.02 -0.04 1.67 1.56 2k72A15 ARG 24 HD2 -0.12 0.01 0.06 -0.04 3.22 3.14 2k72A15 ARG 24 HD3 -0.08 -0.00 0.01 -0.04 3.22 3.11 2k72A15 LEU 25 H -0.31 0.88 -0.31 -0.55 8.37 8.08 2k72A15 LEU 25 HA -0.15 0.18 0.74 -0.75 4.35 4.36 2k72A15 LEU 25 HB2 -0.20 0.03 0.01 -0.04 1.64 1.45 2k72A15 LEU 25 HB3 -0.41 0.05 0.15 -0.04 1.64 1.39 2k72A15 LEU 25 HG -0.12 -0.03 -0.29 -0.04 1.64 1.16 2k72A15 LEU 25 HD13 -0.07 0.01 -0.04 -0.04 0.93 0.79 2k72A15 LEU 25 HD23 -0.50 -0.05 -0.09 -0.04 0.89 0.21 2k72A15 MET 26 H -0.37 0.21 -0.04 -0.55 8.47 7.72 2k72A15 MET 26 HA 0.06 -0.15 0.34 -0.75 4.52 4.01 2k72A15 MET 26 HB2 -0.04 0.11 0.02 -0.04 2.15 2.20 2k72A15 MET 26 HB3 0.37 0.08 -0.11 -0.04 2.03 2.33 2k72A15 MET 26 HG2 0.37 -0.12 0.01 -0.04 2.63 2.86 2k72A15 MET 26 HG3 -0.46 0.03 -0.05 -0.04 2.56 2.04 2k72A15 MET 26 HE3 0.62 -0.00 0.02 -0.04 2.10 2.69 2k72A15 LYS 27 H -0.35 0.46 -0.41 -0.55 8.42 7.56 2k72A15 LYS 27 HA -0.54 -0.06 0.21 -0.75 4.32 3.17 2k72A15 LYS 27 HB2 -0.43 0.15 -0.10 -0.04 1.87 1.45 2k72A15 LYS 27 HB3 -0.36 0.02 -0.12 -0.04 1.79 1.29 2k72A15 LYS 27 HG2 -2.95 -0.11 0.02 -0.04 1.46 -1.62 2k72A15 LYS 27 HG3 -1.03 0.10 -0.05 -0.04 1.46 0.43 2k72A15 LYS 27 HD2 -0.41 0.01 -0.01 -0.04 1.69 1.23 2k72A15 LYS 27 HD3 -0.49 0.00 -0.02 -0.04 1.68 1.14 2k72A15 LYS 27 HE2 -0.24 0.01 -0.07 -0.04 2.99 2.65 2k72A15 LYS 27 HE3 -0.19 -0.01 -0.03 -0.04 2.99 2.72 2k72A15 ARG 28 H -0.10 0.65 -0.47 -0.55 8.46 7.98 2k72A15 ARG 28 HA -0.03 0.14 0.69 -0.75 4.34 4.39 2k72A15 ARG 28 HB2 -0.04 0.07 0.06 -0.04 1.90 1.95 2k72A15 ARG 28 HB3 -0.02 -0.06 0.08 -0.04 1.80 1.77 2k72A15 ARG 28 HG2 -0.06 0.02 -0.06 -0.04 1.67 1.53 2k72A15 ARG 28 HG3 -0.11 0.01 -0.11 -0.04 1.67 1.42 2k72A15 ARG 28 HD2 -0.07 0.00 0.01 -0.04 3.22 3.12 2k72A15 ARG 28 HD3 -0.06 -0.00 0.04 -0.04 3.22 3.15 2k72A15 LEU 29 H 0.07 0.49 -0.02 -0.55 8.37 8.36 2k72A15 LEU 29 HA 0.10 0.24 0.99 -0.75 4.35 4.94 2k72A15 LEU 29 HB2 0.34 -0.17 0.08 -0.04 1.64 1.85 2k72A15 LEU 29 HB3 0.26 -0.07 -0.00 -0.04 1.64 1.78 2k72A15 LEU 29 HG 0.05 0.12 -0.23 -0.04 1.64 1.54 2k72A15 LEU 29 HD13 0.13 -0.02 -0.14 -0.04 0.93 0.86 2k72A15 LEU 29 HD23 0.08 0.05 -0.16 -0.04 0.89 0.82 2k72A15 CYS 30 H 0.26 0.22 0.18 -0.55 8.50 8.61 2k72A15 CYS 30 HA 0.15 0.08 0.93 -0.75 4.58 4.99 2k72A15 CYS 30 HB2 0.54 0.05 0.17 -0.04 2.97 3.70 2k72A15 CYS 30 HB3 0.31 -0.08 0.25 -0.04 2.97 3.41 2k72A15 PRO 31 HA 0.40 0.08 0.33 -0.51 4.44 4.74 2k72A15 PRO 31 HB2 0.13 -0.05 -0.14 -0.04 2.28 2.18 2k72A15 PRO 31 HB3 0.19 0.30 -0.05 -0.04 2.02 2.42 2k72A15 PRO 31 HG2 0.07 -0.10 -0.40 -0.04 2.03 1.56 2k72A15 PRO 31 HG3 0.08 0.20 -0.20 -0.04 2.03 2.07 2k72A15 PRO 31 HD2 0.09 0.03 -0.32 -0.04 3.68 3.43 2k72A15 PRO 31 HD3 0.12 0.16 -0.88 -0.04 3.65 3.02 2k72A15 ARG 32 H 0.07 0.11 -0.36 -0.55 8.46 7.73 2k72A15 ARG 32 HA 0.01 0.19 0.31 -0.75 4.34 4.09 2k72A15 ARG 32 HB2 0.01 0.02 0.02 -0.04 1.90 1.91 2k72A15 ARG 32 HB3 0.00 -0.18 0.05 -0.04 1.80 1.63 2k72A15 ARG 32 HG2 -0.02 0.00 -0.21 -0.04 1.67 1.40 2k72A15 ARG 32 HG3 -0.01 0.10 0.00 -0.04 1.67 1.72 2k72A15 ARG 32 HD2 -0.03 0.09 0.02 -0.04 3.22 3.26 2k72A15 ARG 32 HD3 -0.04 -0.10 0.06 -0.04 3.22 3.10 2k72A15 SER 33 H 0.03 -0.03 -0.21 -0.55 8.46 7.71 2k72A15 SER 33 HA -0.01 0.13 0.35 -0.75 4.49 4.20 2k72A15 SER 33 HB2 0.09 -0.11 0.12 -0.04 3.95 4.01 2k72A15 SER 33 HB3 0.05 0.13 -0.03 -0.04 3.93 4.04 2k72A15 CYS 34 H -0.03 0.18 -0.13 -0.55 8.50 7.98 2k72A15 CYS 34 HA -0.27 0.04 0.37 -0.75 4.58 3.97 2k72A15 CYS 34 HB2 -0.67 -0.01 0.02 -0.04 2.97 2.27 2k72A15 CYS 34 HB3 -1.67 0.10 0.08 -0.04 2.97 1.43 2k72A15 ASP 35 H -0.13 0.06 -0.98 -0.55 8.40 6.80 2k72A15 ASP 35 HA -0.06 0.02 0.27 -0.75 4.63 4.11 2k72A15 ASP 35 HB2 -0.14 0.02 -0.75 -0.04 2.71 1.80 2k72A15 ASP 35 HB3 -0.12 0.01 0.23 -0.04 2.70 2.78 2k72A15 PHE 36 H -0.10 0.09 -0.18 -0.55 8.34 7.59 2k72A15 PHE 36 HA 0.00 0.11 0.35 -0.75 4.62 4.33 2k72A15 PHE 36 HB2 0.01 -0.15 0.08 -0.04 3.15 3.05 2k72A15 PHE 36 HB3 -0.00 0.09 -0.01 -0.04 3.06 3.10 2k72A15 PHE 36 HD2 0.00 0.01 -0.14 -0.04 7.28 7.11 2k72A15 PHE 36 HE2 -0.03 -0.08 -0.04 -0.04 7.38 7.19 2k72A15 PHE 36 HZ -0.06 0.28 0.16 -0.04 7.32 7.66 2k72A15 CYS 37 H 0.12 0.03 -0.31 -0.55 8.50 7.79 2k72A15 CYS 37 HA 0.08 0.13 0.15 -0.75 4.58 4.18 2k72A15 CYS 37 HB2 0.06 -0.08 0.00 -0.04 2.97 2.91 2k72A15 CYS 37 HB3 0.04 0.01 -0.07 -0.04 2.97 2.91