============================================================================= 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 4.133 12.838 -0.925 -99.200 -91.000 PHE 8 1.000 -12.284 -3.410 -0.275 -99.200 -91.000 TRP 13 1.040 -3.095 -8.886 -3.340 -99.200 -91.000 TRP6 13 1.020 -3.435 -6.894 -4.629 -99.200 -91.000 PHE 18 1.000 0.454 -9.534 -4.150 -99.200 -91.000 PHE 36 1.000 4.733 -1.287 0.058 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k72A3 TYR 1 HA 0.02 -0.09 0.15 -0.75 4.56 3.90 2k72A3 TYR 1 HB2 0.01 0.01 0.03 -0.04 3.06 3.07 2k72A3 TYR 1 HB3 0.02 0.02 -0.11 -0.04 2.98 2.86 2k72A3 TYR 1 HD2 0.02 0.02 -0.01 -0.04 7.15 7.14 2k72A3 TYR 1 HE2 0.01 0.02 -0.01 -0.04 6.85 6.83 2k72A3 GLY 2 H -0.14 0.09 -0.05 -0.55 8.43 7.78 2k72A3 GLY 2 HA2 0.08 0.04 0.33 -0.51 4.01 3.95 2k72A3 GLY 2 HA3 0.04 0.21 0.65 -0.51 4.01 4.41 2k72A3 CYS 3 H -0.03 0.24 -0.03 -0.55 8.50 8.13 2k72A3 CYS 3 HA -0.02 -0.04 0.21 -0.75 4.58 3.97 2k72A3 CYS 3 HB2 -0.08 -0.09 -0.69 -0.04 2.97 2.07 2k72A3 CYS 3 HB3 -0.01 0.07 0.17 -0.04 2.97 3.16 2k72A3 LEU 4 H 0.03 0.10 -0.52 -0.55 8.37 7.44 2k72A3 LEU 4 HA 0.04 0.10 0.88 -0.75 4.35 4.61 2k72A3 LEU 4 HB2 0.04 -0.01 0.05 -0.04 1.64 1.69 2k72A3 LEU 4 HB3 0.04 0.11 -0.19 -0.04 1.64 1.55 2k72A3 LEU 4 HG 0.05 -0.06 -0.06 -0.04 1.64 1.53 2k72A3 LEU 4 HD13 0.05 0.05 -0.12 -0.04 0.93 0.86 2k72A3 LEU 4 HD23 0.05 -0.03 -0.01 -0.04 0.89 0.85 2k72A3 ASP 5 H 0.06 0.09 0.14 -0.55 8.40 8.15 2k72A3 ASP 5 HA 0.11 0.18 0.60 -0.75 4.63 4.77 2k72A3 ASP 5 HB2 0.12 -0.08 0.16 -0.04 2.71 2.87 2k72A3 ASP 5 HB3 0.08 -0.16 0.12 -0.04 2.70 2.70 2k72A3 ARG 6 H 0.14 0.71 0.45 -0.55 8.46 9.21 2k72A3 ARG 6 HA 0.08 0.17 0.82 -0.75 4.34 4.65 2k72A3 ARG 6 HB2 0.13 0.05 0.32 -0.04 1.90 2.35 2k72A3 ARG 6 HB3 0.11 -0.09 0.06 -0.04 1.80 1.83 2k72A3 ARG 6 HG2 0.07 -0.05 0.11 -0.04 1.67 1.75 2k72A3 ARG 6 HG3 0.07 0.13 -0.00 -0.04 1.67 1.83 2k72A3 ARG 6 HD2 0.05 -0.04 0.04 -0.04 3.22 3.24 2k72A3 ARG 6 HD3 0.07 0.20 0.06 -0.04 3.22 3.51 2k72A3 ILE 7 H 0.13 0.01 0.03 -0.55 8.25 7.88 2k72A3 ILE 7 HA 0.09 0.26 0.75 -0.75 4.18 4.53 2k72A3 ILE 7 HB 0.05 -0.23 0.18 -0.04 1.89 1.85 2k72A3 ILE 7 HG12 0.35 0.08 -0.12 -0.04 1.49 1.76 2k72A3 ILE 7 HG13 0.20 -0.02 -0.08 -0.04 1.21 1.27 2k72A3 ILE 7 HG23 0.14 0.13 -0.29 -0.04 0.93 0.87 2k72A3 ILE 7 HD13 -0.28 -0.03 -0.38 -0.04 0.88 0.15 2k72A3 PHE 8 H 0.04 0.00 0.16 -0.55 8.34 7.99 2k72A3 PHE 8 HA -0.08 0.25 0.90 -0.75 4.62 4.93 2k72A3 PHE 8 HB2 -0.06 0.09 -0.16 -0.04 3.15 2.99 2k72A3 PHE 8 HB3 -0.11 -0.01 0.04 -0.04 3.06 2.95 2k72A3 PHE 8 HD2 -0.07 0.05 0.03 -0.04 7.28 7.25 2k72A3 PHE 8 HE2 -0.05 0.03 0.02 -0.04 7.38 7.34 2k72A3 PHE 8 HZ -0.04 0.03 0.02 -0.04 7.32 7.29 2k72A3 VAL 9 H -0.24 0.01 0.13 -0.55 8.24 7.59 2k72A3 VAL 9 HA -0.55 0.08 0.44 -0.75 4.13 3.35 2k72A3 VAL 9 HB -0.34 0.03 0.17 -0.04 2.12 1.94 2k72A3 VAL 9 HG13 -1.19 0.02 0.04 -0.04 0.97 -0.20 2k72A3 VAL 9 HG23 -0.55 0.01 0.07 -0.04 0.95 0.44 2k72A3 CYS 10 H -0.53 0.90 -0.12 -0.55 8.50 8.19 2k72A3 CYS 10 HA -0.13 0.15 0.67 -0.75 4.58 4.52 2k72A3 CYS 10 HB2 -0.16 0.11 0.01 -0.04 2.97 2.88 2k72A3 CYS 10 HB3 0.07 -0.00 -0.06 -0.04 2.97 2.94 2k72A3 THR 11 H -0.39 0.20 0.13 -0.55 8.28 7.67 2k72A3 THR 11 HA -0.11 0.11 0.34 -0.75 4.39 3.97 2k72A3 THR 11 HB -0.30 -0.09 0.18 -0.04 4.32 4.06 2k72A3 THR 11 HG23 -0.12 0.03 -0.10 -0.04 1.22 1.00 2k72A3 SER 12 H -0.27 0.09 -0.16 -0.55 8.46 7.58 2k72A3 SER 12 HA -0.07 0.08 0.28 -0.75 4.49 4.03 2k72A3 SER 12 HB2 -0.36 -0.05 -0.02 -0.04 3.95 3.48 2k72A3 SER 12 HB3 -0.11 0.08 -0.05 -0.04 3.93 3.80 2k72A3 TRP 13 H -0.26 0.09 -0.48 -0.55 7.97 6.76 2k72A3 TRP 13 HA -0.33 0.02 0.30 -0.75 4.62 3.86 2k72A3 TRP 13 HB2 -0.05 0.21 0.18 -0.04 3.23 3.52 2k72A3 TRP 13 HB3 0.17 -0.10 -0.02 -0.04 3.23 3.23 2k72A3 TRP 13 HD1 -0.73 -0.04 -0.05 -0.04 7.22 6.36 2k72A3 TRP 13 HE1 -0.50 -0.01 0.00 -0.04 10.20 9.66 2k72A3 TRP 13 HE3 0.13 -0.08 -0.04 -0.04 7.59 7.56 2k72A3 TRP 13 HZ2 -0.01 -0.00 -0.00 -0.04 7.44 7.38 2k72A3 TRP 13 HZ3 0.11 -0.05 -0.19 -0.04 7.13 6.97 2k72A3 TRP 13 HH2 0.09 -0.00 -0.07 -0.04 7.19 7.16 2k72A3 ALA 14 H 0.19 0.72 -0.09 -0.55 8.40 8.67 2k72A3 ALA 14 HA 0.13 -0.13 0.35 -0.75 4.34 3.94 2k72A3 ALA 14 HB3 0.03 0.07 0.09 -0.04 1.41 1.56 2k72A3 ARG 15 H 0.04 0.49 -0.21 -0.55 8.46 8.24 2k72A3 ARG 15 HA 0.03 0.02 0.45 -0.75 4.34 4.09 2k72A3 ARG 15 HB2 -0.00 0.04 0.13 -0.04 1.90 2.03 2k72A3 ARG 15 HB3 0.01 -0.02 0.03 -0.04 1.80 1.78 2k72A3 ARG 15 HG2 0.00 -0.00 0.05 -0.04 1.67 1.68 2k72A3 ARG 15 HG3 -0.01 -0.05 0.01 -0.04 1.67 1.58 2k72A3 ARG 15 HD2 0.00 -0.02 0.04 -0.04 3.22 3.20 2k72A3 ARG 15 HD3 0.01 0.02 0.13 -0.04 3.22 3.34 2k72A3 LYS 16 H 0.12 0.61 -0.57 -0.55 8.42 8.03 2k72A3 LYS 16 HA 0.07 0.18 0.84 -0.75 4.32 4.65 2k72A3 LYS 16 HB2 0.12 0.08 0.13 -0.04 1.87 2.16 2k72A3 LYS 16 HB3 0.15 -0.10 0.15 -0.04 1.79 1.95 2k72A3 LYS 16 HG2 0.06 -0.02 0.03 -0.04 1.46 1.49 2k72A3 LYS 16 HG3 0.05 0.08 -0.19 -0.04 1.46 1.35 2k72A3 LYS 16 HD2 0.03 -0.02 -0.19 -0.04 1.69 1.47 2k72A3 LYS 16 HD3 0.04 -0.07 -0.12 -0.04 1.68 1.49 2k72A3 LYS 16 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 2k72A3 LYS 16 HE3 0.02 0.01 -0.05 -0.04 2.99 2.94 2k72A3 GLY 17 H 0.10 0.50 -0.12 -0.55 8.43 8.37 2k72A3 GLY 17 HA2 0.08 0.06 0.37 -0.51 4.01 4.00 2k72A3 GLY 17 HA3 0.07 0.11 0.42 -0.51 4.01 4.11 2k72A3 PHE 18 H 0.28 0.47 -0.49 -0.55 8.34 8.05 2k72A3 PHE 18 HA -0.08 0.00 0.35 -0.75 4.62 4.14 2k72A3 PHE 18 HB2 0.08 0.21 0.08 -0.04 3.15 3.48 2k72A3 PHE 18 HB3 0.02 -0.02 -0.19 -0.04 3.06 2.84 2k72A3 PHE 18 HD2 -0.51 0.05 -0.03 -0.04 7.28 6.75 2k72A3 PHE 18 HE2 -1.08 0.04 -0.01 -0.04 7.38 6.28 2k72A3 PHE 18 HZ -0.48 0.04 -0.00 -0.04 7.32 6.84 2k72A3 CYS 19 H 0.16 0.15 -0.54 -0.55 8.50 7.73 2k72A3 CYS 19 HA 0.31 0.02 0.30 -0.75 4.58 4.45 2k72A3 CYS 19 HB2 0.04 0.04 -0.04 -0.04 2.97 2.97 2k72A3 CYS 19 HB3 -0.07 0.10 0.04 -0.04 2.97 3.00 2k72A3 ASP 20 H 0.05 0.58 -0.43 -0.55 8.40 8.05 2k72A3 ASP 20 HA 0.06 0.19 0.82 -0.75 4.63 4.94 2k72A3 ASP 20 HB2 0.04 -0.01 0.14 -0.04 2.71 2.83 2k72A3 ASP 20 HB3 0.01 0.01 -0.01 -0.04 2.70 2.67 2k72A3 VAL 21 H -0.06 0.31 0.11 -0.55 8.24 8.04 2k72A3 VAL 21 HA -0.09 0.18 0.70 -0.75 4.13 4.16 2k72A3 VAL 21 HB -0.18 -0.11 0.16 -0.04 2.12 1.96 2k72A3 VAL 21 HG13 -0.08 0.00 -0.02 -0.04 0.97 0.84 2k72A3 VAL 21 HG23 -0.01 0.02 -0.03 -0.04 0.95 0.88 2k72A3 ARG 22 H -0.51 0.21 0.19 -0.55 8.46 7.79 2k72A3 ARG 22 HA -0.43 0.13 0.52 -0.75 4.34 3.80 2k72A3 ARG 22 HB2 -2.09 -0.01 0.20 -0.04 1.90 -0.04 2k72A3 ARG 22 HB3 -1.17 -0.09 0.03 -0.04 1.80 0.53 2k72A3 ARG 22 HG2 -1.19 -0.00 0.03 -0.04 1.67 0.47 2k72A3 ARG 22 HG3 -0.55 -0.02 0.10 -0.04 1.67 1.16 2k72A3 ARG 22 HD2 -0.37 0.07 -0.08 -0.04 3.22 2.80 2k72A3 ARG 22 HD3 -0.70 -0.01 -0.02 -0.04 3.22 2.45 2k72A3 GLN 23 H -0.20 0.12 -0.96 -0.55 8.47 6.88 2k72A3 GLN 23 HA -0.15 -0.00 0.24 -0.75 4.36 3.70 2k72A3 GLN 23 HB2 -0.01 0.33 -0.12 -0.04 2.15 2.31 2k72A3 GLN 23 HB3 -0.15 -0.02 -0.11 -0.04 2.02 1.70 2k72A3 GLN 23 HG2 -0.29 -0.04 -0.16 -0.04 2.40 1.86 2k72A3 GLN 23 HG3 -0.86 -0.10 -0.12 -0.04 2.39 1.28 2k72A3 GLN 23 HE21 -0.14 -0.03 -0.03 -0.04 6.97 6.73 2k72A3 GLN 23 HE22 0.06 0.01 0.01 -0.04 7.69 7.72 2k72A3 ARG 24 H -0.22 0.21 -0.24 -0.55 8.46 7.66 2k72A3 ARG 24 HA -0.23 0.04 0.30 -0.75 4.34 3.70 2k72A3 ARG 24 HB2 -0.13 0.02 0.00 -0.04 1.90 1.75 2k72A3 ARG 24 HB3 -0.14 0.02 0.08 -0.04 1.80 1.72 2k72A3 ARG 24 HG2 -0.20 -0.17 -0.18 -0.04 1.67 1.07 2k72A3 ARG 24 HG3 -0.14 0.00 -0.07 -0.04 1.67 1.42 2k72A3 ARG 24 HD2 -0.13 -0.01 0.02 -0.04 3.22 3.06 2k72A3 ARG 24 HD3 -0.16 0.25 0.03 -0.04 3.22 3.30 2k72A3 LEU 25 H -0.25 0.61 -0.51 -0.55 8.37 7.68 2k72A3 LEU 25 HA -0.12 0.09 0.61 -0.75 4.35 4.17 2k72A3 LEU 25 HB2 -0.19 -0.03 0.06 -0.04 1.64 1.45 2k72A3 LEU 25 HB3 -0.33 0.14 0.23 -0.04 1.64 1.65 2k72A3 LEU 25 HG -0.09 -0.02 -0.16 -0.04 1.64 1.32 2k72A3 LEU 25 HD13 -0.09 -0.00 -0.02 -0.04 0.93 0.78 2k72A3 LEU 25 HD23 -0.34 -0.03 -0.10 -0.04 0.89 0.39 2k72A3 MET 26 H -0.22 0.46 -0.01 -0.55 8.47 8.15 2k72A3 MET 26 HA 0.09 -0.08 0.34 -0.75 4.52 4.11 2k72A3 MET 26 HB2 0.14 0.11 -0.06 -0.04 2.15 2.30 2k72A3 MET 26 HB3 0.46 0.01 -0.11 -0.04 2.03 2.35 2k72A3 MET 26 HG2 0.17 -0.06 -0.08 -0.04 2.63 2.63 2k72A3 MET 26 HG3 -0.27 0.02 -0.11 -0.04 2.56 2.16 2k72A3 MET 26 HE3 0.58 -0.01 -0.13 -0.04 2.10 2.50 2k72A3 LYS 27 H -0.35 0.95 -0.28 -0.55 8.42 8.19 2k72A3 LYS 27 HA -0.47 -0.05 0.21 -0.75 4.32 3.26 2k72A3 LYS 27 HB2 -0.55 0.08 -0.09 -0.04 1.87 1.27 2k72A3 LYS 27 HB3 -0.21 0.07 -0.05 -0.04 1.79 1.55 2k72A3 LYS 27 HG2 -0.14 0.01 -0.13 -0.04 1.46 1.16 2k72A3 LYS 27 HG3 -0.18 -0.03 -0.07 -0.04 1.46 1.14 2k72A3 LYS 27 HD2 -0.49 -0.04 -0.10 -0.04 1.69 1.01 2k72A3 LYS 27 HD3 -0.19 -0.01 -0.05 -0.04 1.68 1.39 2k72A3 LYS 27 HE2 -0.08 0.00 -0.00 -0.04 2.99 2.86 2k72A3 LYS 27 HE3 -0.09 0.02 0.00 -0.04 2.99 2.87 2k72A3 ARG 28 H -0.06 0.30 -0.36 -0.55 8.46 7.79 2k72A3 ARG 28 HA 0.03 0.14 0.67 -0.75 4.34 4.44 2k72A3 ARG 28 HB2 0.02 0.01 0.09 -0.04 1.90 1.98 2k72A3 ARG 28 HB3 -0.02 -0.01 0.00 -0.04 1.80 1.72 2k72A3 ARG 28 HG2 -0.02 0.16 0.02 -0.04 1.67 1.79 2k72A3 ARG 28 HG3 0.02 -0.04 -0.34 -0.04 1.67 1.27 2k72A3 ARG 28 HD2 -0.00 -0.01 0.00 -0.04 3.22 3.17 2k72A3 ARG 28 HD3 -0.02 0.03 0.03 -0.04 3.22 3.21 2k72A3 LEU 29 H 0.07 0.19 -0.34 -0.55 8.37 7.75 2k72A3 LEU 29 HA 0.11 0.15 0.78 -0.75 4.35 4.64 2k72A3 LEU 29 HB2 0.12 -0.00 -0.01 -0.04 1.64 1.71 2k72A3 LEU 29 HB3 0.07 0.35 0.07 -0.04 1.64 2.08 2k72A3 LEU 29 HG 0.31 -0.00 -0.23 -0.04 1.64 1.67 2k72A3 LEU 29 HD13 0.41 -0.03 -0.15 -0.04 0.93 1.11 2k72A3 LEU 29 HD23 0.04 -0.00 -0.20 -0.04 0.89 0.68 2k72A3 CYS 30 H 0.21 0.69 0.10 -0.55 8.50 8.95 2k72A3 CYS 30 HA 0.16 0.07 0.75 -0.75 4.58 4.81 2k72A3 CYS 30 HB2 0.40 -0.01 -0.26 -0.04 2.97 3.06 2k72A3 CYS 30 HB3 0.30 -0.05 0.15 -0.04 2.97 3.33 2k72A3 PRO 31 HA 0.21 0.06 0.40 -0.51 4.44 4.60 2k72A3 PRO 31 HB2 0.07 -0.07 -0.16 -0.04 2.28 2.08 2k72A3 PRO 31 HB3 0.19 0.34 -0.01 -0.04 2.02 2.49 2k72A3 PRO 31 HG2 0.06 -0.11 -0.47 -0.04 2.03 1.46 2k72A3 PRO 31 HG3 0.08 0.17 -0.10 -0.04 2.03 2.14 2k72A3 PRO 31 HD2 0.10 -0.01 -0.73 -0.04 3.68 3.00 2k72A3 PRO 31 HD3 0.13 0.25 -0.52 -0.04 3.65 3.47 2k72A3 ARG 32 H 0.06 0.17 -0.38 -0.55 8.46 7.75 2k72A3 ARG 32 HA -0.01 0.17 0.33 -0.75 4.34 4.08 2k72A3 ARG 32 HB2 0.02 0.10 0.09 -0.04 1.90 2.06 2k72A3 ARG 32 HB3 0.04 -0.02 0.01 -0.04 1.80 1.79 2k72A3 ARG 32 HG2 0.05 -0.01 -0.02 -0.04 1.67 1.64 2k72A3 ARG 32 HG3 0.04 -0.17 -0.19 -0.04 1.67 1.30 2k72A3 ARG 32 HD2 -0.00 -0.06 -0.31 -0.04 3.22 2.81 2k72A3 ARG 32 HD3 0.00 0.07 -0.24 -0.04 3.22 3.01 2k72A3 SER 33 H 0.01 0.04 -0.67 -0.55 8.46 7.28 2k72A3 SER 33 HA -0.04 0.19 0.62 -0.75 4.49 4.51 2k72A3 SER 33 HB2 0.02 0.03 -0.08 -0.04 3.95 3.87 2k72A3 SER 33 HB3 0.01 -0.03 -0.07 -0.04 3.93 3.80 2k72A3 CYS 34 H -0.20 0.22 -0.02 -0.55 8.50 7.95 2k72A3 CYS 34 HA -0.33 0.13 0.50 -0.75 4.58 4.12 2k72A3 CYS 34 HB2 -2.65 -0.01 -0.03 -0.04 2.97 0.24 2k72A3 CYS 34 HB3 -1.20 0.06 0.09 -0.04 2.97 1.88 2k72A3 ASP 35 H -0.20 0.06 -0.75 -0.55 8.40 6.95 2k72A3 ASP 35 HA -0.08 0.04 0.27 -0.75 4.63 4.10 2k72A3 ASP 35 HB2 -0.10 0.01 -0.26 -0.04 2.71 2.32 2k72A3 ASP 35 HB3 -0.13 0.18 -0.09 -0.04 2.70 2.62 2k72A3 PHE 36 H -0.18 0.01 -0.25 -0.55 8.34 7.36 2k72A3 PHE 36 HA -0.02 0.12 0.31 -0.75 4.62 4.29 2k72A3 PHE 36 HB2 -0.01 -0.09 0.02 -0.04 3.15 3.03 2k72A3 PHE 36 HB3 -0.02 0.03 0.03 -0.04 3.06 3.06 2k72A3 PHE 36 HD2 -0.00 0.08 -0.24 -0.04 7.28 7.07 2k72A3 PHE 36 HE2 -0.01 -0.04 -0.08 -0.04 7.38 7.21 2k72A3 PHE 36 HZ -0.04 0.15 0.17 -0.04 7.32 7.56 2k72A3 CYS 37 H 0.03 -0.08 -0.78 -0.55 8.50 7.12 2k72A3 CYS 37 HA -0.05 0.04 0.11 -0.75 4.58 3.93 2k72A3 CYS 37 HB2 -0.03 -0.03 -0.06 -0.04 2.97 2.81 2k72A3 CYS 37 HB3 -0.05 0.06 -0.02 -0.04 2.97 2.92