============================================================================= 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 0.065 13.479 2.671 -99.200 -91.000 PHE 8 1.000 -12.984 -3.366 -0.353 -99.200 -91.000 TRP 13 1.040 -3.401 -8.484 -3.418 -99.200 -91.000 TRP6 13 1.020 -3.444 -6.502 -4.763 -99.200 -91.000 PHE 18 1.000 0.271 -8.604 -3.953 -99.200 -91.000 PHE 36 1.000 5.111 -1.709 -0.065 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k72A5 TYR 1 HA 0.01 -0.02 0.20 -0.75 4.56 3.99 2k72A5 TYR 1 HB2 0.00 0.00 0.05 -0.04 3.06 3.08 2k72A5 TYR 1 HB3 0.01 -0.06 0.07 -0.04 2.98 2.95 2k72A5 TYR 1 HD2 0.01 0.01 0.01 -0.04 7.15 7.14 2k72A5 TYR 1 HE2 0.01 0.00 -0.01 -0.04 6.85 6.81 2k72A5 GLY 2 H 0.03 0.18 -0.08 -0.55 8.43 8.01 2k72A5 GLY 2 HA2 -0.13 0.06 0.41 -0.51 4.01 3.83 2k72A5 GLY 2 HA3 -0.34 -0.00 0.39 -0.51 4.01 3.54 2k72A5 CYS 3 H -0.08 0.13 0.11 -0.55 8.50 8.11 2k72A5 CYS 3 HA 0.01 0.13 0.69 -0.75 4.58 4.65 2k72A5 CYS 3 HB2 0.05 0.04 0.00 -0.04 2.97 3.01 2k72A5 CYS 3 HB3 0.00 0.02 0.04 -0.04 2.97 3.00 2k72A5 LEU 4 H 0.04 0.17 0.02 -0.55 8.37 8.06 2k72A5 LEU 4 HA 0.04 0.05 0.33 -0.75 4.35 4.01 2k72A5 LEU 4 HB2 0.03 -0.05 0.01 -0.04 1.64 1.59 2k72A5 LEU 4 HB3 0.05 0.21 0.10 -0.04 1.64 1.96 2k72A5 LEU 4 HG 0.03 -0.04 -0.13 -0.04 1.64 1.46 2k72A5 LEU 4 HD13 0.03 0.02 0.03 -0.04 0.93 0.97 2k72A5 LEU 4 HD23 0.05 0.09 -0.44 -0.04 0.89 0.55 2k72A5 ASP 5 H 0.03 0.36 0.20 -0.55 8.40 8.44 2k72A5 ASP 5 HA 0.06 0.17 0.66 -0.75 4.63 4.76 2k72A5 ASP 5 HB2 0.01 -0.11 0.21 -0.04 2.71 2.79 2k72A5 ASP 5 HB3 0.02 0.01 -0.45 -0.04 2.70 2.24 2k72A5 ARG 6 H 0.05 0.32 0.32 -0.55 8.46 8.60 2k72A5 ARG 6 HA 0.03 0.22 0.88 -0.75 4.34 4.71 2k72A5 ARG 6 HB2 0.06 0.05 0.13 -0.04 1.90 2.10 2k72A5 ARG 6 HB3 0.04 -0.02 0.23 -0.04 1.80 2.01 2k72A5 ARG 6 HG2 0.03 0.13 0.00 -0.04 1.67 1.80 2k72A5 ARG 6 HG3 0.04 -0.04 -0.32 -0.04 1.67 1.32 2k72A5 ARG 6 HD2 0.04 -0.00 -0.04 -0.04 3.22 3.17 2k72A5 ARG 6 HD3 0.03 -0.03 0.03 -0.04 3.22 3.21 2k72A5 ILE 7 H 0.02 0.07 0.14 -0.55 8.25 7.92 2k72A5 ILE 7 HA 0.02 0.26 0.70 -0.75 4.18 4.40 2k72A5 ILE 7 HB -0.08 -0.17 0.20 -0.04 1.89 1.80 2k72A5 ILE 7 HG12 -0.02 -0.06 0.09 -0.04 1.49 1.46 2k72A5 ILE 7 HG13 -0.28 -0.33 -0.03 -0.04 1.21 0.53 2k72A5 ILE 7 HG23 0.06 0.03 -0.23 -0.04 0.93 0.75 2k72A5 ILE 7 HD13 0.21 0.05 -0.09 -0.04 0.88 1.02 2k72A5 PHE 8 H -0.03 0.19 0.12 -0.55 8.34 8.06 2k72A5 PHE 8 HA -0.15 0.18 0.81 -0.75 4.62 4.70 2k72A5 PHE 8 HB2 -0.09 0.08 -0.19 -0.04 3.15 2.91 2k72A5 PHE 8 HB3 -0.11 0.03 0.09 -0.04 3.06 3.02 2k72A5 PHE 8 HD2 -0.09 0.04 0.10 -0.04 7.28 7.29 2k72A5 PHE 8 HE2 -0.06 0.02 0.03 -0.04 7.38 7.33 2k72A5 PHE 8 HZ -0.05 0.03 0.02 -0.04 7.32 7.27 2k72A5 VAL 9 H -0.50 0.08 0.07 -0.55 8.24 7.34 2k72A5 VAL 9 HA -0.59 0.28 0.87 -0.75 4.13 3.94 2k72A5 VAL 9 HB -0.37 0.10 -0.08 -0.04 2.12 1.73 2k72A5 VAL 9 HG13 -0.97 0.01 -0.04 -0.04 0.97 -0.07 2k72A5 VAL 9 HG23 -0.77 0.01 0.09 -0.04 0.95 0.24 2k72A5 CYS 10 H -0.62 0.09 0.03 -0.55 8.50 7.46 2k72A5 CYS 10 HA -0.61 0.11 0.49 -0.75 4.58 3.82 2k72A5 CYS 10 HB2 -0.21 0.04 0.11 -0.04 2.97 2.87 2k72A5 CYS 10 HB3 -0.03 0.05 0.07 -0.04 2.97 3.02 2k72A5 THR 11 H -0.37 0.12 -0.13 -0.55 8.28 7.36 2k72A5 THR 11 HA -0.13 0.08 0.29 -0.75 4.39 3.88 2k72A5 THR 11 HB -0.31 -0.01 0.06 -0.04 4.32 4.02 2k72A5 THR 11 HG23 -0.31 -0.00 -0.17 -0.04 1.22 0.70 2k72A5 SER 12 H -0.35 0.07 -0.58 -0.55 8.46 7.05 2k72A5 SER 12 HA -0.05 0.11 0.41 -0.75 4.49 4.20 2k72A5 SER 12 HB2 -0.25 -0.05 0.06 -0.04 3.95 3.68 2k72A5 SER 12 HB3 -0.18 0.07 0.00 -0.04 3.93 3.79 2k72A5 TRP 13 H -0.23 0.23 -0.15 -0.55 7.97 7.28 2k72A5 TRP 13 HA 0.08 0.07 0.44 -0.75 4.62 4.46 2k72A5 TRP 13 HB2 -0.32 0.11 0.37 -0.04 3.23 3.35 2k72A5 TRP 13 HB3 -0.62 -0.12 0.07 -0.04 3.23 2.52 2k72A5 TRP 13 HD1 -0.04 -0.00 -0.08 -0.04 7.22 7.06 2k72A5 TRP 13 HE1 -0.05 0.02 -0.02 -0.04 10.20 10.11 2k72A5 TRP 13 HE3 -0.52 -0.02 -0.02 -0.04 7.59 7.00 2k72A5 TRP 13 HZ2 -0.06 0.04 -0.05 -0.04 7.44 7.33 2k72A5 TRP 13 HZ3 -0.15 0.02 -0.14 -0.04 7.13 6.81 2k72A5 TRP 13 HH2 -0.07 0.04 -0.08 -0.04 7.19 7.05 2k72A5 ALA 14 H 0.16 0.59 0.03 -0.55 8.40 8.63 2k72A5 ALA 14 HA 0.18 -0.20 0.43 -0.75 4.34 3.99 2k72A5 ALA 14 HB3 0.05 0.04 0.03 -0.04 1.41 1.49 2k72A5 ARG 15 H 0.10 0.19 -1.01 -0.55 8.46 7.19 2k72A5 ARG 15 HA 0.04 0.05 0.45 -0.75 4.34 4.12 2k72A5 ARG 15 HB2 0.01 0.24 0.21 -0.04 1.90 2.31 2k72A5 ARG 15 HB3 0.05 0.18 0.12 -0.04 1.80 2.11 2k72A5 ARG 15 HG2 0.02 -0.01 0.08 -0.04 1.67 1.72 2k72A5 ARG 15 HG3 0.01 -0.01 0.13 -0.04 1.67 1.76 2k72A5 ARG 15 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.13 2k72A5 ARG 15 HD3 -0.02 -0.05 -0.01 -0.04 3.22 3.10 2k72A5 LYS 16 H 0.15 0.25 -0.31 -0.55 8.42 7.95 2k72A5 LYS 16 HA 0.07 0.22 0.89 -0.75 4.32 4.74 2k72A5 LYS 16 HB2 0.13 0.06 -0.09 -0.04 1.87 1.93 2k72A5 LYS 16 HB3 0.15 -0.08 0.02 -0.04 1.79 1.84 2k72A5 LYS 16 HG2 0.08 -0.04 0.02 -0.04 1.46 1.47 2k72A5 LYS 16 HG3 0.05 -0.02 0.14 -0.04 1.46 1.59 2k72A5 LYS 16 HD2 0.05 0.20 0.14 -0.04 1.69 2.04 2k72A5 LYS 16 HD3 0.06 -0.03 0.01 -0.04 1.68 1.67 2k72A5 LYS 16 HE2 0.03 -0.03 0.04 -0.04 2.99 2.99 2k72A5 LYS 16 HE3 0.03 -0.03 0.07 -0.04 2.99 3.01 2k72A5 GLY 17 H 0.14 0.08 0.10 -0.55 8.43 8.20 2k72A5 GLY 17 HA2 0.09 0.05 0.31 -0.51 4.01 3.94 2k72A5 GLY 17 HA3 0.05 0.28 0.93 -0.51 4.01 4.77 2k72A5 PHE 18 H 0.28 0.43 0.13 -0.55 8.34 8.62 2k72A5 PHE 18 HA -0.05 0.07 0.32 -0.75 4.62 4.22 2k72A5 PHE 18 HB2 0.12 0.25 0.15 -0.04 3.15 3.62 2k72A5 PHE 18 HB3 0.16 -0.11 -0.19 -0.04 3.06 2.88 2k72A5 PHE 18 HD2 -0.18 0.05 -0.21 -0.04 7.28 6.89 2k72A5 PHE 18 HE2 -0.69 0.01 -0.07 -0.04 7.38 6.58 2k72A5 PHE 18 HZ -1.01 0.04 -0.06 -0.04 7.32 6.26 2k72A5 CYS 19 H 0.33 0.09 -0.25 -0.55 8.50 8.13 2k72A5 CYS 19 HA 0.52 0.04 0.20 -0.75 4.58 4.59 2k72A5 CYS 19 HB2 0.23 -0.04 0.04 -0.04 2.97 3.15 2k72A5 CYS 19 HB3 0.20 -0.06 0.02 -0.04 2.97 3.09 2k72A5 ASP 20 H 0.12 0.14 -0.70 -0.55 8.40 7.42 2k72A5 ASP 20 HA 0.06 0.15 0.60 -0.75 4.63 4.69 2k72A5 ASP 20 HB2 0.06 -0.09 0.11 -0.04 2.71 2.76 2k72A5 ASP 20 HB3 0.01 -0.00 0.17 -0.04 2.70 2.84 2k72A5 VAL 21 H -0.04 0.45 0.18 -0.55 8.24 8.29 2k72A5 VAL 21 HA -0.09 0.10 0.49 -0.75 4.13 3.87 2k72A5 VAL 21 HB -0.07 0.02 0.11 -0.04 2.12 2.14 2k72A5 VAL 21 HG13 -0.17 -0.01 -0.02 -0.04 0.97 0.74 2k72A5 VAL 21 HG23 -0.14 -0.01 -0.02 -0.04 0.95 0.74 2k72A5 ARG 22 H -0.25 0.51 -0.03 -0.55 8.46 8.14 2k72A5 ARG 22 HA -0.34 0.16 0.75 -0.75 4.34 4.16 2k72A5 ARG 22 HB2 -1.10 0.13 0.01 -0.04 1.90 0.90 2k72A5 ARG 22 HB3 -1.03 -0.13 0.10 -0.04 1.80 0.70 2k72A5 ARG 22 HG2 -0.81 -0.01 -0.03 -0.04 1.67 0.78 2k72A5 ARG 22 HG3 -2.02 -0.02 -0.01 -0.04 1.67 -0.43 2k72A5 ARG 22 HD2 -0.37 0.15 -0.51 -0.04 3.22 2.45 2k72A5 ARG 22 HD3 -0.44 0.02 -0.10 -0.04 3.22 2.67 2k72A5 GLN 23 H -0.10 0.27 -0.73 -0.55 8.47 7.36 2k72A5 GLN 23 HA -0.20 -0.07 0.28 -0.75 4.36 3.62 2k72A5 GLN 23 HB2 -0.07 0.25 0.20 -0.04 2.15 2.49 2k72A5 GLN 23 HB3 -0.18 -0.07 -0.06 -0.04 2.02 1.67 2k72A5 GLN 23 HG2 -0.40 -0.05 0.17 -0.04 2.40 2.08 2k72A5 GLN 23 HG3 -0.09 -0.05 0.10 -0.04 2.39 2.31 2k72A5 GLN 23 HE21 -0.19 0.01 -0.08 -0.04 6.97 6.67 2k72A5 GLN 23 HE22 -0.26 -0.02 -0.08 -0.04 7.69 7.28 2k72A5 ARG 24 H -0.15 0.10 -0.84 -0.55 8.46 7.01 2k72A5 ARG 24 HA -0.14 0.08 0.41 -0.75 4.34 3.94 2k72A5 ARG 24 HB2 -0.09 -0.00 0.05 -0.04 1.90 1.83 2k72A5 ARG 24 HB3 -0.11 0.03 0.03 -0.04 1.80 1.71 2k72A5 ARG 24 HG2 -0.14 -0.12 0.02 -0.04 1.67 1.39 2k72A5 ARG 24 HG3 -0.09 -0.02 -0.16 -0.04 1.67 1.35 2k72A5 ARG 24 HD2 -0.10 0.02 0.02 -0.04 3.22 3.12 2k72A5 ARG 24 HD3 -0.15 0.10 0.09 -0.04 3.22 3.22 2k72A5 LEU 25 H -0.12 0.85 0.02 -0.55 8.37 8.57 2k72A5 LEU 25 HA -0.03 0.16 0.78 -0.75 4.35 4.51 2k72A5 LEU 25 HB2 -0.09 0.02 0.04 -0.04 1.64 1.57 2k72A5 LEU 25 HB3 -0.11 0.02 0.17 -0.04 1.64 1.68 2k72A5 LEU 25 HG 0.00 -0.06 -0.06 -0.04 1.64 1.48 2k72A5 LEU 25 HD13 -0.04 0.01 -0.01 -0.04 0.93 0.85 2k72A5 LEU 25 HD23 -0.02 -0.02 -0.17 -0.04 0.89 0.64 2k72A5 MET 26 H 0.08 0.46 -0.07 -0.55 8.47 8.39 2k72A5 MET 26 HA 0.18 -0.05 0.24 -0.75 4.52 4.14 2k72A5 MET 26 HB2 0.55 -0.05 -0.14 -0.04 2.15 2.47 2k72A5 MET 26 HB3 0.43 0.12 -0.23 -0.04 2.03 2.31 2k72A5 MET 26 HG2 0.54 0.05 -0.06 -0.04 2.63 3.12 2k72A5 MET 26 HG3 0.33 -0.05 0.07 -0.04 2.56 2.87 2k72A5 MET 26 HE3 0.24 -0.02 -0.01 -0.04 2.10 2.27 2k72A5 LYS 27 H -0.04 0.16 -1.08 -0.55 8.42 6.90 2k72A5 LYS 27 HA 0.02 0.02 0.25 -0.75 4.32 3.86 2k72A5 LYS 27 HB2 -0.16 0.18 -0.05 -0.04 1.87 1.80 2k72A5 LYS 27 HB3 -0.04 -0.04 -0.12 -0.04 1.79 1.56 2k72A5 LYS 27 HG2 -0.20 -0.05 0.04 -0.04 1.46 1.21 2k72A5 LYS 27 HG3 -0.35 0.08 0.02 -0.04 1.46 1.17 2k72A5 LYS 27 HD2 -0.09 -0.01 -0.01 -0.04 1.69 1.54 2k72A5 LYS 27 HD3 -0.04 -0.04 -0.07 -0.04 1.68 1.48 2k72A5 LYS 27 HE2 0.04 -0.07 -0.09 -0.04 2.99 2.83 2k72A5 LYS 27 HE3 0.03 0.09 0.00 -0.04 2.99 3.08 2k72A5 ARG 28 H 0.07 0.24 -0.24 -0.55 8.46 7.97 2k72A5 ARG 28 HA 0.08 0.19 0.70 -0.75 4.34 4.57 2k72A5 ARG 28 HB2 0.05 -0.00 0.12 -0.04 1.90 2.03 2k72A5 ARG 28 HB3 0.05 0.01 -0.06 -0.04 1.80 1.76 2k72A5 ARG 28 HG2 0.03 -0.01 -0.23 -0.04 1.67 1.42 2k72A5 ARG 28 HG3 0.02 0.01 -0.03 -0.04 1.67 1.63 2k72A5 ARG 28 HD2 0.02 -0.00 -0.04 -0.04 3.22 3.16 2k72A5 ARG 28 HD3 0.04 -0.02 -0.02 -0.04 3.22 3.18 2k72A5 LEU 29 H 0.10 0.21 0.03 -0.55 8.37 8.16 2k72A5 LEU 29 HA 0.11 0.07 0.33 -0.75 4.35 4.10 2k72A5 LEU 29 HB2 0.23 -0.08 -0.01 -0.04 1.64 1.74 2k72A5 LEU 29 HB3 0.13 0.04 0.08 -0.04 1.64 1.85 2k72A5 LEU 29 HG 0.15 -0.09 0.04 -0.04 1.64 1.69 2k72A5 LEU 29 HD13 0.24 -0.02 -0.18 -0.04 0.93 0.92 2k72A5 LEU 29 HD23 0.06 0.02 -0.05 -0.04 0.89 0.88 2k72A5 CYS 30 H 0.20 0.23 -0.73 -0.55 8.50 7.65 2k72A5 CYS 30 HA 0.11 0.08 0.73 -0.75 4.58 4.74 2k72A5 CYS 30 HB2 0.32 -0.06 -0.44 -0.04 2.97 2.75 2k72A5 CYS 30 HB3 0.25 -0.03 0.20 -0.04 2.97 3.35 2k72A5 PRO 31 HA 0.26 0.11 0.42 -0.51 4.44 4.71 2k72A5 PRO 31 HB2 0.11 -0.15 -0.07 -0.04 2.28 2.13 2k72A5 PRO 31 HB3 0.22 0.39 0.07 -0.04 2.02 2.66 2k72A5 PRO 31 HG2 0.07 -0.10 -0.15 -0.04 2.03 1.80 2k72A5 PRO 31 HG3 0.10 0.09 -0.02 -0.04 2.03 2.15 2k72A5 PRO 31 HD2 0.08 0.08 -0.36 -0.04 3.68 3.45 2k72A5 PRO 31 HD3 0.13 0.41 -0.28 -0.04 3.65 3.86 2k72A5 ARG 32 H 0.02 0.52 -0.23 -0.55 8.46 8.22 2k72A5 ARG 32 HA -0.02 0.08 0.41 -0.75 4.34 4.05 2k72A5 ARG 32 HB2 0.01 -0.10 -0.15 -0.04 1.90 1.61 2k72A5 ARG 32 HB3 -0.01 -0.18 0.06 -0.04 1.80 1.63 2k72A5 ARG 32 HG2 -0.02 -0.06 -0.09 -0.04 1.67 1.46 2k72A5 ARG 32 HG3 -0.04 0.06 -0.40 -0.04 1.67 1.25 2k72A5 ARG 32 HD2 0.01 0.01 0.03 -0.04 3.22 3.22 2k72A5 ARG 32 HD3 0.00 -0.00 -0.04 -0.04 3.22 3.14 2k72A5 SER 33 H -0.06 0.08 -0.09 -0.55 8.46 7.84 2k72A5 SER 33 HA -0.07 0.04 0.30 -0.75 4.49 4.00 2k72A5 SER 33 HB2 -0.08 0.08 0.11 -0.04 3.95 4.02 2k72A5 SER 33 HB3 -0.05 0.02 0.04 -0.04 3.93 3.90 2k72A5 CYS 34 H -0.52 0.06 -0.12 -0.55 8.50 7.37 2k72A5 CYS 34 HA -0.20 0.13 0.51 -0.75 4.58 4.26 2k72A5 CYS 34 HB2 -1.43 -0.07 0.04 -0.04 2.97 1.47 2k72A5 CYS 34 HB3 -0.39 0.10 0.07 -0.04 2.97 2.70 2k72A5 ASP 35 H -0.27 0.32 -1.01 -0.55 8.40 6.88 2k72A5 ASP 35 HA -0.08 0.05 0.41 -0.75 4.63 4.26 2k72A5 ASP 35 HB2 -0.06 0.11 -0.30 -0.04 2.71 2.42 2k72A5 ASP 35 HB3 -0.01 -0.06 0.18 -0.04 2.70 2.76 2k72A5 PHE 36 H -0.31 0.17 -0.11 -0.55 8.34 7.54 2k72A5 PHE 36 HA 0.03 0.08 0.33 -0.75 4.62 4.31 2k72A5 PHE 36 HB2 0.04 -0.03 0.11 -0.04 3.15 3.23 2k72A5 PHE 36 HB3 0.03 -0.01 0.09 -0.04 3.06 3.13 2k72A5 PHE 36 HD2 0.05 0.17 -0.16 -0.04 7.28 7.30 2k72A5 PHE 36 HE2 0.07 -0.05 -0.12 -0.04 7.38 7.24 2k72A5 PHE 36 HZ 0.07 -0.08 0.06 -0.04 7.32 7.33 2k72A5 CYS 37 H 0.10 -0.04 -0.78 -0.55 8.50 7.23 2k72A5 CYS 37 HA 0.10 0.08 0.22 -0.75 4.58 4.23 2k72A5 CYS 37 HB2 0.08 -0.06 -0.11 -0.04 2.97 2.85 2k72A5 CYS 37 HB3 0.08 0.05 -0.03 -0.04 2.97 3.03