============================================================================= 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 -2.218 15.415 1.305 -99.200 -91.000 PHE 8 1.000 -12.462 -4.683 -3.827 -99.200 -91.000 TRP 13 1.040 -3.186 -8.607 -3.471 -99.200 -91.000 TRP6 13 1.020 -3.433 -6.662 -4.852 -99.200 -91.000 PHE 18 1.000 0.148 -9.728 -4.511 -99.200 -91.000 PHE 36 1.000 5.207 -1.433 0.403 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k72A8 TYR 1 HA 0.02 -0.06 0.08 -0.75 4.56 3.84 2k72A8 TYR 1 HB2 0.01 -0.11 0.03 -0.04 3.06 2.96 2k72A8 TYR 1 HB3 0.01 -0.02 0.03 -0.04 2.98 2.97 2k72A8 TYR 1 HD2 0.01 -0.01 -0.13 -0.04 7.15 6.98 2k72A8 TYR 1 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 2k72A8 GLY 2 H 0.19 -0.01 -0.04 -0.55 8.43 8.03 2k72A8 GLY 2 HA2 0.11 -0.12 0.38 -0.51 4.01 3.87 2k72A8 GLY 2 HA3 0.09 0.17 0.56 -0.51 4.01 4.31 2k72A8 CYS 3 H 0.07 0.03 0.07 -0.55 8.50 8.12 2k72A8 CYS 3 HA 0.07 -0.01 0.38 -0.75 4.58 4.26 2k72A8 CYS 3 HB2 0.05 0.22 -0.09 -0.04 2.97 3.10 2k72A8 CYS 3 HB3 0.08 -0.02 -0.04 -0.04 2.97 2.95 2k72A8 LEU 4 H 0.07 0.17 0.06 -0.55 8.37 8.12 2k72A8 LEU 4 HA 0.05 0.14 0.80 -0.75 4.35 4.59 2k72A8 LEU 4 HB2 0.06 -0.09 -0.04 -0.04 1.64 1.53 2k72A8 LEU 4 HB3 0.05 0.08 -0.06 -0.04 1.64 1.67 2k72A8 LEU 4 HG 0.04 0.33 -0.30 -0.04 1.64 1.67 2k72A8 LEU 4 HD13 0.08 0.00 -0.39 -0.04 0.93 0.57 2k72A8 LEU 4 HD23 0.04 -0.00 -0.06 -0.04 0.89 0.83 2k72A8 ASP 5 H 0.06 0.08 0.06 -0.55 8.40 8.06 2k72A8 ASP 5 HA 0.12 -0.04 -0.21 -0.75 4.63 3.75 2k72A8 ASP 5 HB2 0.08 -0.03 0.18 -0.04 2.71 2.90 2k72A8 ASP 5 HB3 0.07 -0.14 0.13 -0.04 2.70 2.71 2k72A8 ARG 6 H 0.13 0.37 0.42 -0.55 8.46 8.83 2k72A8 ARG 6 HA 0.08 0.20 0.74 -0.75 4.34 4.61 2k72A8 ARG 6 HB2 0.13 -0.08 0.19 -0.04 1.90 2.10 2k72A8 ARG 6 HB3 0.09 -0.00 0.17 -0.04 1.80 2.02 2k72A8 ARG 6 HG2 0.09 0.18 -0.05 -0.04 1.67 1.85 2k72A8 ARG 6 HG3 0.09 -0.09 -0.02 -0.04 1.67 1.61 2k72A8 ARG 6 HD2 0.06 -0.03 0.06 -0.04 3.22 3.27 2k72A8 ARG 6 HD3 0.06 0.09 -0.03 -0.04 3.22 3.30 2k72A8 ILE 7 H 0.09 0.08 -0.05 -0.55 8.25 7.83 2k72A8 ILE 7 HA 0.13 0.25 0.69 -0.75 4.18 4.50 2k72A8 ILE 7 HB -0.07 -0.17 0.13 -0.04 1.89 1.73 2k72A8 ILE 7 HG12 0.20 0.07 -0.08 -0.04 1.49 1.63 2k72A8 ILE 7 HG13 0.12 0.03 0.07 -0.04 1.21 1.39 2k72A8 ILE 7 HG23 0.12 0.13 -0.12 -0.04 0.93 1.02 2k72A8 ILE 7 HD13 -0.56 -0.03 -0.13 -0.04 0.88 0.12 2k72A8 PHE 8 H 0.09 0.20 0.03 -0.55 8.34 8.11 2k72A8 PHE 8 HA -0.09 0.20 0.89 -0.75 4.62 4.87 2k72A8 PHE 8 HB2 -0.08 0.04 0.15 -0.04 3.15 3.22 2k72A8 PHE 8 HB3 -0.06 0.06 -0.12 -0.04 3.06 2.90 2k72A8 PHE 8 HD2 -0.09 -0.03 0.09 -0.04 7.28 7.21 2k72A8 PHE 8 HE2 -0.08 0.02 0.02 -0.04 7.38 7.30 2k72A8 PHE 8 HZ -0.08 0.02 0.01 -0.04 7.32 7.23 2k72A8 VAL 9 H -0.40 0.08 -0.06 -0.55 8.24 7.31 2k72A8 VAL 9 HA -0.56 0.17 0.64 -0.75 4.13 3.63 2k72A8 VAL 9 HB -1.14 0.03 -0.38 -0.04 2.12 0.59 2k72A8 VAL 9 HG13 -2.08 0.01 -0.17 -0.04 0.97 -1.31 2k72A8 VAL 9 HG23 -0.75 0.02 0.10 -0.04 0.95 0.28 2k72A8 CYS 10 H -0.22 0.12 0.09 -0.55 8.50 7.94 2k72A8 CYS 10 HA 0.22 0.08 0.35 -0.75 4.58 4.48 2k72A8 CYS 10 HB2 0.01 0.07 0.02 -0.04 2.97 3.03 2k72A8 CYS 10 HB3 0.12 0.03 0.11 -0.04 2.97 3.18 2k72A8 THR 11 H -0.15 -0.00 -0.66 -0.55 8.28 6.92 2k72A8 THR 11 HA -0.01 0.14 0.40 -0.75 4.39 4.16 2k72A8 THR 11 HB -0.10 -0.04 0.07 -0.04 4.32 4.21 2k72A8 THR 11 HG23 -0.03 0.04 -0.04 -0.04 1.22 1.15 2k72A8 SER 12 H -0.20 0.10 -0.02 -0.55 8.46 7.79 2k72A8 SER 12 HA -0.07 0.09 0.29 -0.75 4.49 4.05 2k72A8 SER 12 HB2 -0.19 0.04 0.11 -0.04 3.95 3.87 2k72A8 SER 12 HB3 -0.40 0.00 0.17 -0.04 3.93 3.65 2k72A8 TRP 13 H -0.17 0.39 -0.47 -0.55 7.97 7.17 2k72A8 TRP 13 HA -0.23 0.08 0.31 -0.75 4.62 4.03 2k72A8 TRP 13 HB2 -0.12 0.09 0.04 -0.04 3.23 3.20 2k72A8 TRP 13 HB3 0.01 -0.11 -0.07 -0.04 3.23 3.02 2k72A8 TRP 13 HD1 -0.68 0.03 -0.12 -0.04 7.22 6.41 2k72A8 TRP 13 HE1 -0.62 0.04 -0.08 -0.04 10.20 9.51 2k72A8 TRP 13 HE3 -0.04 -0.02 -0.14 -0.04 7.59 7.35 2k72A8 TRP 13 HZ2 -0.17 0.04 -0.07 -0.04 7.44 7.19 2k72A8 TRP 13 HZ3 0.01 0.02 -0.18 -0.04 7.13 6.93 2k72A8 TRP 13 HH2 -0.03 0.03 -0.10 -0.04 7.19 7.06 2k72A8 ALA 14 H 0.19 0.55 -0.08 -0.55 8.40 8.52 2k72A8 ALA 14 HA 0.16 -0.26 0.49 -0.75 4.34 3.98 2k72A8 ALA 14 HB3 0.07 0.05 0.15 -0.04 1.41 1.63 2k72A8 ARG 15 H 0.09 0.39 -0.76 -0.55 8.46 7.62 2k72A8 ARG 15 HA 0.04 0.10 0.63 -0.75 4.34 4.36 2k72A8 ARG 15 HB2 0.02 0.06 0.07 -0.04 1.90 2.01 2k72A8 ARG 15 HB3 0.02 -0.03 0.09 -0.04 1.80 1.84 2k72A8 ARG 15 HG2 0.02 0.01 -0.15 -0.04 1.67 1.50 2k72A8 ARG 15 HG3 -0.00 -0.08 -0.17 -0.04 1.67 1.37 2k72A8 ARG 15 HD2 0.01 0.02 0.05 -0.04 3.22 3.26 2k72A8 ARG 15 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 2k72A8 LYS 16 H 0.14 0.36 -0.28 -0.55 8.42 8.09 2k72A8 LYS 16 HA 0.08 0.19 0.86 -0.75 4.32 4.70 2k72A8 LYS 16 HB2 0.12 0.11 -0.08 -0.04 1.87 1.98 2k72A8 LYS 16 HB3 0.22 -0.06 -0.04 -0.04 1.79 1.87 2k72A8 LYS 16 HG2 0.12 -0.04 0.04 -0.04 1.46 1.54 2k72A8 LYS 16 HG3 0.08 0.04 0.14 -0.04 1.46 1.68 2k72A8 LYS 16 HD2 0.05 0.02 -0.02 -0.04 1.69 1.70 2k72A8 LYS 16 HD3 0.07 -0.00 -0.08 -0.04 1.68 1.63 2k72A8 LYS 16 HE2 0.09 -0.03 -0.03 -0.04 2.99 2.98 2k72A8 LYS 16 HE3 0.07 0.00 0.00 -0.04 2.99 3.02 2k72A8 GLY 17 H 0.14 0.12 -0.05 -0.55 8.43 8.09 2k72A8 GLY 17 HA2 0.09 -0.02 0.35 -0.51 4.01 3.92 2k72A8 GLY 17 HA3 0.07 0.20 0.69 -0.51 4.01 4.46 2k72A8 PHE 18 H 0.24 0.17 0.14 -0.55 8.34 8.34 2k72A8 PHE 18 HA -0.09 0.22 0.89 -0.75 4.62 4.89 2k72A8 PHE 18 HB2 0.08 0.25 -0.03 -0.04 3.15 3.41 2k72A8 PHE 18 HB3 0.01 -0.02 -0.18 -0.04 3.06 2.83 2k72A8 PHE 18 HD2 -0.42 0.04 -0.17 -0.04 7.28 6.68 2k72A8 PHE 18 HE2 -0.70 0.03 -0.07 -0.04 7.38 6.60 2k72A8 PHE 18 HZ -0.44 0.03 -0.04 -0.04 7.32 6.84 2k72A8 CYS 19 H 0.21 0.10 0.06 -0.55 8.50 8.32 2k72A8 CYS 19 HA 0.27 0.13 0.51 -0.75 4.58 4.73 2k72A8 CYS 19 HB2 0.40 0.09 0.11 -0.04 2.97 3.53 2k72A8 CYS 19 HB3 0.22 -0.05 0.08 -0.04 2.97 3.18 2k72A8 ASP 20 H 0.05 -0.14 -0.69 -0.55 8.40 7.07 2k72A8 ASP 20 HA 0.07 0.32 0.84 -0.75 4.63 5.10 2k72A8 ASP 20 HB2 0.02 0.10 -0.04 -0.04 2.71 2.75 2k72A8 ASP 20 HB3 0.06 0.10 -0.06 -0.04 2.70 2.75 2k72A8 VAL 21 H -0.05 0.07 -0.07 -0.55 8.24 7.63 2k72A8 VAL 21 HA -0.08 0.20 0.62 -0.75 4.13 4.12 2k72A8 VAL 21 HB -0.09 0.04 0.08 -0.04 2.12 2.11 2k72A8 VAL 21 HG13 -0.03 0.01 -0.00 -0.04 0.97 0.90 2k72A8 VAL 21 HG23 -0.16 -0.03 0.09 -0.04 0.95 0.80 2k72A8 ARG 22 H -0.26 0.01 -0.05 -0.55 8.46 7.60 2k72A8 ARG 22 HA -0.37 0.18 0.71 -0.75 4.34 4.11 2k72A8 ARG 22 HB2 -1.11 -0.04 0.29 -0.04 1.90 1.00 2k72A8 ARG 22 HB3 -1.29 -0.10 0.13 -0.04 1.80 0.50 2k72A8 ARG 22 HG2 -0.51 0.03 -0.10 -0.04 1.67 1.05 2k72A8 ARG 22 HG3 -1.15 0.06 0.05 -0.04 1.67 0.59 2k72A8 ARG 22 HD2 -0.82 0.01 0.01 -0.04 3.22 2.38 2k72A8 ARG 22 HD3 -0.69 -0.08 0.07 -0.04 3.22 2.48 2k72A8 GLN 23 H -0.14 -0.03 -0.81 -0.55 8.47 6.94 2k72A8 GLN 23 HA -0.06 -0.06 0.24 -0.75 4.36 3.72 2k72A8 GLN 23 HB2 -0.25 0.08 -0.08 -0.04 2.15 1.86 2k72A8 GLN 23 HB3 -0.03 -0.02 -0.73 -0.04 2.02 1.20 2k72A8 GLN 23 HG2 -0.21 0.01 -0.53 -0.04 2.40 1.63 2k72A8 GLN 23 HG3 -0.15 0.05 -0.15 -0.04 2.39 2.10 2k72A8 GLN 23 HE21 -0.07 -0.08 -0.01 -0.04 6.97 6.77 2k72A8 GLN 23 HE22 -0.08 -0.04 0.06 -0.04 7.69 7.60 2k72A8 ARG 24 H -0.19 0.10 -0.93 -0.55 8.46 6.90 2k72A8 ARG 24 HA -0.16 0.05 0.29 -0.75 4.34 3.76 2k72A8 ARG 24 HB2 -0.16 -0.00 0.03 -0.04 1.90 1.73 2k72A8 ARG 24 HB3 -0.12 -0.00 -0.01 -0.04 1.80 1.63 2k72A8 ARG 24 HG2 -0.11 0.01 0.01 -0.04 1.67 1.54 2k72A8 ARG 24 HG3 -0.13 -0.00 -0.05 -0.04 1.67 1.44 2k72A8 ARG 24 HD2 -0.12 -0.01 0.02 -0.04 3.22 3.07 2k72A8 ARG 24 HD3 -0.09 -0.01 0.00 -0.04 3.22 3.08 2k72A8 LEU 25 H -0.20 0.77 -0.12 -0.55 8.37 8.28 2k72A8 LEU 25 HA -0.07 0.15 0.79 -0.75 4.35 4.46 2k72A8 LEU 25 HB2 -0.13 0.02 0.02 -0.04 1.64 1.52 2k72A8 LEU 25 HB3 -0.22 0.07 0.08 -0.04 1.64 1.53 2k72A8 LEU 25 HG -0.04 -0.11 -0.02 -0.04 1.64 1.42 2k72A8 LEU 25 HD13 -0.02 0.01 0.02 -0.04 0.93 0.90 2k72A8 LEU 25 HD23 -0.18 -0.00 -0.10 -0.04 0.89 0.57 2k72A8 MET 26 H -0.11 0.34 -0.16 -0.55 8.47 7.99 2k72A8 MET 26 HA 0.16 -0.02 0.30 -0.75 4.52 4.20 2k72A8 MET 26 HB2 0.15 0.01 -0.23 -0.04 2.15 2.04 2k72A8 MET 26 HB3 0.21 0.05 -0.09 -0.04 2.03 2.17 2k72A8 MET 26 HG2 0.50 0.05 0.05 -0.04 2.63 3.19 2k72A8 MET 26 HG3 0.37 -0.05 0.09 -0.04 2.56 2.92 2k72A8 MET 26 HE3 0.29 0.01 0.12 -0.04 2.10 2.48 2k72A8 LYS 27 H -0.09 0.21 -0.88 -0.55 8.42 7.11 2k72A8 LYS 27 HA -0.07 0.07 0.46 -0.75 4.32 4.02 2k72A8 LYS 27 HB2 -0.21 0.16 -0.01 -0.04 1.87 1.76 2k72A8 LYS 27 HB3 -0.14 -0.01 -0.10 -0.04 1.79 1.50 2k72A8 LYS 27 HG2 -1.47 -0.06 -0.04 -0.04 1.46 -0.15 2k72A8 LYS 27 HG3 -0.57 0.04 -0.11 -0.04 1.46 0.78 2k72A8 LYS 27 HD2 -0.16 -0.01 -0.01 -0.04 1.69 1.47 2k72A8 LYS 27 HD3 -0.33 0.02 0.02 -0.04 1.68 1.36 2k72A8 LYS 27 HE2 -0.22 0.00 -0.05 -0.04 2.99 2.68 2k72A8 LYS 27 HE3 -0.12 -0.01 -0.02 -0.04 2.99 2.80 2k72A8 ARG 28 H 0.03 0.19 -0.16 -0.55 8.46 7.96 2k72A8 ARG 28 HA 0.07 0.21 0.74 -0.75 4.34 4.60 2k72A8 ARG 28 HB2 0.04 -0.06 0.17 -0.04 1.90 2.01 2k72A8 ARG 28 HB3 0.04 0.03 0.03 -0.04 1.80 1.86 2k72A8 ARG 28 HG2 0.00 0.02 -0.27 -0.04 1.67 1.38 2k72A8 ARG 28 HG3 -0.01 0.08 0.04 -0.04 1.67 1.73 2k72A8 ARG 28 HD2 0.00 0.01 0.02 -0.04 3.22 3.21 2k72A8 ARG 28 HD3 0.02 -0.01 0.01 -0.04 3.22 3.19 2k72A8 LEU 29 H 0.10 0.27 0.10 -0.55 8.37 8.29 2k72A8 LEU 29 HA 0.12 0.23 0.58 -0.75 4.35 4.53 2k72A8 LEU 29 HB2 0.23 -0.12 0.16 -0.04 1.64 1.87 2k72A8 LEU 29 HB3 0.13 0.09 0.13 -0.04 1.64 1.94 2k72A8 LEU 29 HG 0.15 0.06 0.07 -0.04 1.64 1.87 2k72A8 LEU 29 HD13 0.23 -0.03 -0.11 -0.04 0.93 0.98 2k72A8 LEU 29 HD23 0.06 -0.00 0.12 -0.04 0.89 1.03 2k72A8 CYS 30 H 0.19 0.17 -0.98 -0.55 8.50 7.33 2k72A8 CYS 30 HA 0.18 -0.01 0.55 -0.75 4.58 4.54 2k72A8 CYS 30 HB2 0.37 -0.01 -0.19 -0.04 2.97 3.10 2k72A8 CYS 30 HB3 0.34 -0.05 0.23 -0.04 2.97 3.46 2k72A8 PRO 31 HA 0.33 0.16 0.54 -0.51 4.44 4.97 2k72A8 PRO 31 HB2 0.13 0.00 -0.10 -0.04 2.28 2.27 2k72A8 PRO 31 HB3 0.22 0.45 0.06 -0.04 2.02 2.72 2k72A8 PRO 31 HG2 0.09 0.10 -0.55 -0.04 2.03 1.63 2k72A8 PRO 31 HG3 0.11 0.17 -0.13 -0.04 2.03 2.14 2k72A8 PRO 31 HD2 0.11 -0.04 -0.35 -0.04 3.68 3.37 2k72A8 PRO 31 HD3 0.14 0.18 -0.60 -0.04 3.65 3.33 2k72A8 ARG 32 H 0.07 0.04 -0.39 -0.55 8.46 7.64 2k72A8 ARG 32 HA -0.01 0.24 0.59 -0.75 4.34 4.40 2k72A8 ARG 32 HB2 0.00 0.10 0.11 -0.04 1.90 2.07 2k72A8 ARG 32 HB3 0.03 0.01 0.05 -0.04 1.80 1.84 2k72A8 ARG 32 HG2 0.05 -0.15 -0.06 -0.04 1.67 1.46 2k72A8 ARG 32 HG3 0.01 0.05 -0.40 -0.04 1.67 1.29 2k72A8 ARG 32 HD2 0.03 0.00 0.05 -0.04 3.22 3.26 2k72A8 ARG 32 HD3 0.02 -0.08 -0.00 -0.04 3.22 3.12 2k72A8 SER 33 H -0.01 0.11 -0.36 -0.55 8.46 7.65 2k72A8 SER 33 HA -0.04 0.22 0.72 -0.75 4.49 4.64 2k72A8 SER 33 HB2 0.05 0.04 0.15 -0.04 3.95 4.14 2k72A8 SER 33 HB3 0.02 0.07 -0.02 -0.04 3.93 3.96 2k72A8 CYS 34 H -0.26 0.15 0.06 -0.55 8.50 7.89 2k72A8 CYS 34 HA -0.27 0.15 0.53 -0.75 4.58 4.23 2k72A8 CYS 34 HB2 -0.42 -0.10 0.13 -0.04 2.97 2.54 2k72A8 CYS 34 HB3 -2.84 0.06 -0.04 -0.04 2.97 0.10 2k72A8 ASP 35 H -0.28 -0.03 -0.65 -0.55 8.40 6.89 2k72A8 ASP 35 HA -0.11 0.07 0.28 -0.75 4.63 4.12 2k72A8 ASP 35 HB2 -0.13 -0.01 -0.51 -0.04 2.71 2.02 2k72A8 ASP 35 HB3 -0.12 0.16 0.33 -0.04 2.70 3.03 2k72A8 PHE 36 H -0.14 0.22 0.05 -0.55 8.34 7.91 2k72A8 PHE 36 HA 0.01 0.16 0.50 -0.75 4.62 4.54 2k72A8 PHE 36 HB2 0.03 -0.04 0.18 -0.04 3.15 3.28 2k72A8 PHE 36 HB3 0.02 0.02 0.20 -0.04 3.06 3.26 2k72A8 PHE 36 HD2 0.03 0.15 -0.03 -0.04 7.28 7.39 2k72A8 PHE 36 HE2 0.03 -0.04 -0.07 -0.04 7.38 7.26 2k72A8 PHE 36 HZ 0.01 0.28 0.14 -0.04 7.32 7.71 2k72A8 CYS 37 H 0.05 0.03 -0.83 -0.55 8.50 7.21 2k72A8 CYS 37 HA 0.07 0.16 0.47 -0.75 4.58 4.53 2k72A8 CYS 37 HB2 0.09 -0.04 -0.41 -0.04 2.97 2.57 2k72A8 CYS 37 HB3 0.04 0.09 -0.06 -0.04 2.97 2.99