============================================================================= 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 -1.945 13.569 3.774 -99.200 -91.000 PHE 8 1.000 -11.959 -4.826 -5.413 -99.200 -91.000 TRP 13 1.040 -3.374 -8.597 -3.298 -99.200 -91.000 TRP6 13 1.020 -3.307 -6.737 -4.808 -99.200 -91.000 PHE 18 1.000 0.310 -9.009 -4.590 -99.200 -91.000 PHE 36 1.000 4.746 -1.441 -0.844 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k72A12 TYR 1 HA 0.02 0.02 0.20 -0.75 4.56 4.04 2k72A12 TYR 1 HB2 0.02 -0.01 0.03 -0.04 3.06 3.06 2k72A12 TYR 1 HB3 0.02 -0.05 -0.03 -0.04 2.98 2.88 2k72A12 TYR 1 HD2 0.01 0.00 0.03 -0.04 7.15 7.15 2k72A12 TYR 1 HE2 0.01 0.00 0.01 -0.04 6.85 6.84 2k72A12 GLY 2 H 0.15 0.24 -0.00 -0.55 8.43 8.26 2k72A12 GLY 2 HA2 0.07 0.01 0.33 -0.51 4.01 3.91 2k72A12 GLY 2 HA3 0.07 0.17 0.66 -0.51 4.01 4.39 2k72A12 CYS 3 H 0.15 0.12 -0.73 -0.55 8.50 7.50 2k72A12 CYS 3 HA 0.10 0.06 0.44 -0.75 4.58 4.43 2k72A12 CYS 3 HB2 0.15 -0.01 0.11 -0.04 2.97 3.18 2k72A12 CYS 3 HB3 0.10 -0.01 -0.00 -0.04 2.97 3.01 2k72A12 LEU 4 H 0.08 0.48 0.05 -0.55 8.37 8.43 2k72A12 LEU 4 HA 0.05 0.04 0.70 -0.75 4.35 4.38 2k72A12 LEU 4 HB2 0.03 0.01 0.01 -0.04 1.64 1.65 2k72A12 LEU 4 HB3 0.05 -0.09 -0.44 -0.04 1.64 1.12 2k72A12 LEU 4 HG 0.04 0.01 -0.06 -0.04 1.64 1.59 2k72A12 LEU 4 HD13 0.03 -0.03 -0.11 -0.04 0.93 0.78 2k72A12 LEU 4 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 2k72A12 ASP 5 H 0.04 0.08 0.12 -0.55 8.40 8.10 2k72A12 ASP 5 HA 0.06 0.18 0.45 -0.75 4.63 4.56 2k72A12 ASP 5 HB2 0.03 -0.02 0.30 -0.04 2.71 2.98 2k72A12 ASP 5 HB3 0.06 -0.23 0.13 -0.04 2.70 2.61 2k72A12 ARG 6 H 0.05 0.62 0.35 -0.55 8.46 8.93 2k72A12 ARG 6 HA 0.04 0.20 0.90 -0.75 4.34 4.73 2k72A12 ARG 6 HB2 0.06 -0.03 0.19 -0.04 1.90 2.08 2k72A12 ARG 6 HB3 0.05 -0.06 0.20 -0.04 1.80 1.95 2k72A12 ARG 6 HG2 0.04 0.11 -0.32 -0.04 1.67 1.46 2k72A12 ARG 6 HG3 0.04 0.38 0.01 -0.04 1.67 2.06 2k72A12 ARG 6 HD2 0.03 0.02 0.01 -0.04 3.22 3.24 2k72A12 ARG 6 HD3 0.04 -0.08 0.03 -0.04 3.22 3.16 2k72A12 ILE 7 H 0.00 0.07 0.13 -0.55 8.25 7.90 2k72A12 ILE 7 HA 0.11 0.23 0.64 -0.75 4.18 4.41 2k72A12 ILE 7 HB -0.45 -0.17 0.15 -0.04 1.89 1.37 2k72A12 ILE 7 HG12 -0.01 0.09 -0.02 -0.04 1.49 1.50 2k72A12 ILE 7 HG13 -0.32 -0.25 -0.14 -0.04 1.21 0.46 2k72A12 ILE 7 HG23 0.01 0.03 -0.19 -0.04 0.93 0.75 2k72A12 ILE 7 HD13 -0.20 0.01 -0.12 -0.04 0.88 0.53 2k72A12 PHE 8 H -0.82 0.21 0.06 -0.55 8.34 7.24 2k72A12 PHE 8 HA -0.14 0.19 0.90 -0.75 4.62 4.81 2k72A12 PHE 8 HB2 -0.11 0.02 0.22 -0.04 3.15 3.23 2k72A12 PHE 8 HB3 -0.09 0.10 -0.06 -0.04 3.06 2.96 2k72A12 PHE 8 HD2 -0.10 -0.02 0.01 -0.04 7.28 7.13 2k72A12 PHE 8 HE2 -0.07 0.04 0.01 -0.04 7.38 7.32 2k72A12 PHE 8 HZ -0.05 0.03 -0.00 -0.04 7.32 7.26 2k72A12 VAL 9 H -0.61 0.15 -0.14 -0.55 8.24 7.09 2k72A12 VAL 9 HA -0.54 0.19 0.71 -0.75 4.13 3.74 2k72A12 VAL 9 HB -1.25 0.02 0.14 -0.04 2.12 0.99 2k72A12 VAL 9 HG13 -0.95 -0.01 -0.31 -0.04 0.97 -0.33 2k72A12 VAL 9 HG23 -2.22 -0.01 -0.08 -0.04 0.95 -1.39 2k72A12 CYS 10 H -0.31 0.18 -0.00 -0.55 8.50 7.82 2k72A12 CYS 10 HA 0.06 0.15 0.53 -0.75 4.58 4.57 2k72A12 CYS 10 HB2 -0.00 0.04 0.09 -0.04 2.97 3.06 2k72A12 CYS 10 HB3 0.11 0.02 0.10 -0.04 2.97 3.16 2k72A12 THR 11 H -0.08 0.11 -0.02 -0.55 8.28 7.75 2k72A12 THR 11 HA 0.04 0.13 0.35 -0.75 4.39 4.15 2k72A12 THR 11 HB -0.05 -0.08 0.10 -0.04 4.32 4.25 2k72A12 THR 11 HG23 0.01 0.04 -0.12 -0.04 1.22 1.11 2k72A12 SER 12 H -0.12 0.08 -0.20 -0.55 8.46 7.68 2k72A12 SER 12 HA -0.00 0.10 0.29 -0.75 4.49 4.13 2k72A12 SER 12 HB2 -0.22 -0.09 0.06 -0.04 3.95 3.66 2k72A12 SER 12 HB3 -0.13 0.08 -0.09 -0.04 3.93 3.75 2k72A12 TRP 13 H -0.05 0.17 -0.66 -0.55 7.97 6.88 2k72A12 TRP 13 HA -0.17 0.05 0.42 -0.75 4.62 4.17 2k72A12 TRP 13 HB2 -0.04 0.20 0.27 -0.04 3.23 3.63 2k72A12 TRP 13 HB3 0.11 -0.18 0.04 -0.04 3.23 3.16 2k72A12 TRP 13 HD1 -0.41 -0.02 -0.08 -0.04 7.22 6.67 2k72A12 TRP 13 HE1 -0.48 0.02 -0.02 -0.04 10.20 9.67 2k72A12 TRP 13 HE3 0.08 -0.06 -0.06 -0.04 7.59 7.52 2k72A12 TRP 13 HZ2 -0.26 0.03 -0.04 -0.04 7.44 7.13 2k72A12 TRP 13 HZ3 0.03 -0.03 -0.20 -0.04 7.13 6.90 2k72A12 TRP 13 HH2 -0.07 0.04 -0.09 -0.04 7.19 7.04 2k72A12 ALA 14 H 0.25 0.63 -0.00 -0.55 8.40 8.73 2k72A12 ALA 14 HA 0.20 -0.20 0.42 -0.75 4.34 4.01 2k72A12 ALA 14 HB3 0.13 0.05 0.07 -0.04 1.41 1.62 2k72A12 ARG 15 H 0.12 0.41 -0.48 -0.55 8.46 7.96 2k72A12 ARG 15 HA 0.06 0.06 0.41 -0.75 4.34 4.12 2k72A12 ARG 15 HB2 0.06 0.02 0.09 -0.04 1.90 2.03 2k72A12 ARG 15 HB3 0.05 0.03 0.01 -0.04 1.80 1.85 2k72A12 ARG 15 HG2 0.04 0.02 0.07 -0.04 1.67 1.76 2k72A12 ARG 15 HG3 0.03 -0.05 -0.01 -0.04 1.67 1.60 2k72A12 ARG 15 HD2 0.02 -0.04 0.01 -0.04 3.22 3.17 2k72A12 ARG 15 HD3 0.03 0.02 0.02 -0.04 3.22 3.26 2k72A12 LYS 16 H 0.14 0.25 -0.55 -0.55 8.42 7.71 2k72A12 LYS 16 HA 0.07 0.22 0.89 -0.75 4.32 4.74 2k72A12 LYS 16 HB2 0.14 0.07 0.17 -0.04 1.87 2.20 2k72A12 LYS 16 HB3 0.10 -0.07 0.04 -0.04 1.79 1.83 2k72A12 LYS 16 HG2 0.06 0.01 0.04 -0.04 1.46 1.53 2k72A12 LYS 16 HG3 0.07 0.05 -0.23 -0.04 1.46 1.30 2k72A12 LYS 16 HD2 0.09 0.01 -0.04 -0.04 1.69 1.71 2k72A12 LYS 16 HD3 0.07 -0.04 -0.01 -0.04 1.68 1.66 2k72A12 LYS 16 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 2k72A12 LYS 16 HE3 0.04 0.03 -0.03 -0.04 2.99 3.00 2k72A12 GLY 17 H 0.14 0.18 0.10 -0.55 8.43 8.31 2k72A12 GLY 17 HA2 0.08 0.09 0.31 -0.51 4.01 3.98 2k72A12 GLY 17 HA3 0.06 0.29 0.88 -0.51 4.01 4.73 2k72A12 PHE 18 H 0.26 0.45 0.12 -0.55 8.34 8.62 2k72A12 PHE 18 HA -0.12 0.02 0.39 -0.75 4.62 4.16 2k72A12 PHE 18 HB2 -0.02 0.21 0.19 -0.04 3.15 3.49 2k72A12 PHE 18 HB3 0.06 -0.03 -0.08 -0.04 3.06 2.96 2k72A12 PHE 18 HD2 -0.36 0.01 -0.04 -0.04 7.28 6.84 2k72A12 PHE 18 HE2 -0.99 0.03 -0.05 -0.04 7.38 6.33 2k72A12 PHE 18 HZ -0.76 0.05 -0.03 -0.04 7.32 6.54 2k72A12 CYS 19 H 0.26 0.16 -0.31 -0.55 8.50 8.05 2k72A12 CYS 19 HA 0.34 0.04 0.44 -0.75 4.58 4.65 2k72A12 CYS 19 HB2 0.53 0.03 0.08 -0.04 2.97 3.57 2k72A12 CYS 19 HB3 0.33 -0.08 0.04 -0.04 2.97 3.22 2k72A12 ASP 20 H 0.06 0.38 -0.77 -0.55 8.40 7.52 2k72A12 ASP 20 HA 0.02 0.22 0.85 -0.75 4.63 4.97 2k72A12 ASP 20 HB2 0.04 -0.15 -0.03 -0.04 2.71 2.53 2k72A12 ASP 20 HB3 0.02 0.05 0.02 -0.04 2.70 2.74 2k72A12 VAL 21 H -0.03 0.66 0.27 -0.55 8.24 8.59 2k72A12 VAL 21 HA -0.05 0.19 0.73 -0.75 4.13 4.25 2k72A12 VAL 21 HB -0.10 -0.17 0.12 -0.04 2.12 1.93 2k72A12 VAL 21 HG13 -0.06 0.01 -0.04 -0.04 0.97 0.84 2k72A12 VAL 21 HG23 -0.00 -0.02 -0.06 -0.04 0.95 0.84 2k72A12 ARG 22 H -0.32 0.16 0.23 -0.55 8.46 7.97 2k72A12 ARG 22 HA -0.26 0.20 0.66 -0.75 4.34 4.19 2k72A12 ARG 22 HB2 -1.29 0.01 0.15 -0.04 1.90 0.73 2k72A12 ARG 22 HB3 -0.73 -0.06 0.14 -0.04 1.80 1.11 2k72A12 ARG 22 HG2 -0.29 -0.02 -0.12 -0.04 1.67 1.20 2k72A12 ARG 22 HG3 -0.47 0.00 0.02 -0.04 1.67 1.18 2k72A12 ARG 22 HD2 -0.27 -0.01 0.02 -0.04 3.22 2.91 2k72A12 ARG 22 HD3 -0.23 0.03 0.04 -0.04 3.22 3.01 2k72A12 GLN 23 H -0.13 0.10 -0.52 -0.55 8.47 7.38 2k72A12 GLN 23 HA 0.11 -0.09 0.30 -0.75 4.36 3.93 2k72A12 GLN 23 HB2 0.50 0.05 -0.13 -0.04 2.15 2.52 2k72A12 GLN 23 HB3 0.18 0.14 -0.73 -0.04 2.02 1.56 2k72A12 GLN 23 HG2 0.03 0.23 -0.30 -0.04 2.40 2.33 2k72A12 GLN 23 HG3 -0.02 -0.24 -0.48 -0.04 2.39 1.61 2k72A12 GLN 23 HE21 0.02 0.07 -0.06 -0.04 6.97 6.96 2k72A12 GLN 23 HE22 0.04 -0.01 -0.07 -0.04 7.69 7.61 2k72A12 ARG 24 H -0.08 0.13 -0.63 -0.55 8.46 7.33 2k72A12 ARG 24 HA -0.05 0.04 0.34 -0.75 4.34 3.92 2k72A12 ARG 24 HB2 -0.05 0.00 0.10 -0.04 1.90 1.91 2k72A12 ARG 24 HB3 -0.05 0.01 0.05 -0.04 1.80 1.77 2k72A12 ARG 24 HG2 -0.12 0.00 -0.01 -0.04 1.67 1.50 2k72A12 ARG 24 HG3 -0.14 0.06 -0.32 -0.04 1.67 1.22 2k72A12 ARG 24 HD2 -0.08 -0.02 -0.08 -0.04 3.22 3.00 2k72A12 ARG 24 HD3 -0.06 0.00 -0.01 -0.04 3.22 3.12 2k72A12 LEU 25 H -0.29 0.92 -0.36 -0.55 8.37 8.10 2k72A12 LEU 25 HA -0.16 0.17 0.75 -0.75 4.35 4.35 2k72A12 LEU 25 HB2 -0.24 0.03 0.04 -0.04 1.64 1.43 2k72A12 LEU 25 HB3 -0.45 -0.02 0.08 -0.04 1.64 1.21 2k72A12 LEU 25 HG -0.12 -0.06 -0.19 -0.04 1.64 1.23 2k72A12 LEU 25 HD13 -0.09 0.01 -0.01 -0.04 0.93 0.79 2k72A12 LEU 25 HD23 -0.24 -0.02 -0.10 -0.04 0.89 0.48 2k72A12 MET 26 H -0.39 0.19 -0.11 -0.55 8.47 7.62 2k72A12 MET 26 HA 0.01 -0.05 0.29 -0.75 4.52 4.02 2k72A12 MET 26 HB2 -0.04 -0.02 -0.08 -0.04 2.15 1.97 2k72A12 MET 26 HB3 -0.42 0.14 -0.07 -0.04 2.03 1.64 2k72A12 MET 26 HG2 0.15 -0.07 0.06 -0.04 2.63 2.74 2k72A12 MET 26 HG3 0.56 -0.05 -0.00 -0.04 2.56 3.03 2k72A12 MET 26 HE3 0.60 -0.01 -0.03 -0.04 2.10 2.62 2k72A12 LYS 27 H -0.65 0.29 -0.90 -0.55 8.42 6.61 2k72A12 LYS 27 HA -0.95 -0.02 0.25 -0.75 4.32 2.86 2k72A12 LYS 27 HB2 -0.34 0.13 -0.06 -0.04 1.87 1.56 2k72A12 LYS 27 HB3 -0.16 -0.01 -0.00 -0.04 1.79 1.58 2k72A12 LYS 27 HG2 0.03 0.02 -0.04 -0.04 1.46 1.43 2k72A12 LYS 27 HG3 0.18 -0.04 0.04 -0.04 1.46 1.60 2k72A12 LYS 27 HD2 0.09 -0.02 -0.04 -0.04 1.69 1.67 2k72A12 LYS 27 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 2k72A12 LYS 27 HE2 0.12 0.04 0.02 -0.04 2.99 3.13 2k72A12 LYS 27 HE3 0.25 0.00 -0.01 -0.04 2.99 3.19 2k72A12 ARG 28 H -0.14 0.27 -0.15 -0.55 8.46 7.88 2k72A12 ARG 28 HA -0.00 0.21 0.70 -0.75 4.34 4.49 2k72A12 ARG 28 HB2 -0.03 0.02 0.05 -0.04 1.90 1.90 2k72A12 ARG 28 HB3 0.00 0.00 0.07 -0.04 1.80 1.84 2k72A12 ARG 28 HG2 -0.00 0.06 -0.05 -0.04 1.67 1.64 2k72A12 ARG 28 HG3 -0.04 -0.05 -0.09 -0.04 1.67 1.45 2k72A12 ARG 28 HD2 -0.02 0.01 0.01 -0.04 3.22 3.18 2k72A12 ARG 28 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 2k72A12 LEU 29 H -0.05 0.16 -0.29 -0.55 8.37 7.65 2k72A12 LEU 29 HA 0.09 0.12 0.59 -0.75 4.35 4.40 2k72A12 LEU 29 HB2 0.07 0.16 0.01 -0.04 1.64 1.84 2k72A12 LEU 29 HB3 0.41 -0.11 -0.12 -0.04 1.64 1.78 2k72A12 LEU 29 HG 0.06 0.07 -0.07 -0.04 1.64 1.65 2k72A12 LEU 29 HD13 0.17 -0.02 -0.11 -0.04 0.93 0.93 2k72A12 LEU 29 HD23 0.15 -0.02 -0.01 -0.04 0.89 0.97 2k72A12 CYS 30 H 0.05 0.71 -0.04 -0.55 8.50 8.67 2k72A12 CYS 30 HA 0.10 0.01 0.66 -0.75 4.58 4.61 2k72A12 CYS 30 HB2 0.43 0.01 -0.06 -0.04 2.97 3.31 2k72A12 CYS 30 HB3 0.24 -0.15 0.22 -0.04 2.97 3.23 2k72A12 PRO 31 HA 0.47 0.05 0.50 -0.51 4.44 4.96 2k72A12 PRO 31 HB2 0.17 -0.07 0.03 -0.04 2.28 2.37 2k72A12 PRO 31 HB3 0.18 0.36 0.17 -0.04 2.02 2.69 2k72A12 PRO 31 HG2 0.10 -0.25 -0.09 -0.04 2.03 1.74 2k72A12 PRO 31 HG3 0.08 0.28 0.12 -0.04 2.03 2.46 2k72A12 PRO 31 HD2 0.09 -0.07 -0.47 -0.04 3.68 3.18 2k72A12 PRO 31 HD3 0.06 0.18 -0.35 -0.04 3.65 3.50 2k72A12 ARG 32 H 0.13 0.06 -0.45 -0.55 8.46 7.64 2k72A12 ARG 32 HA 0.09 0.20 0.39 -0.75 4.34 4.27 2k72A12 ARG 32 HB2 0.07 -0.13 -0.02 -0.04 1.90 1.79 2k72A12 ARG 32 HB3 0.06 0.09 -0.03 -0.04 1.80 1.87 2k72A12 ARG 32 HG2 0.08 -0.04 -0.47 -0.04 1.67 1.19 2k72A12 ARG 32 HG3 0.06 -0.19 -0.04 -0.04 1.67 1.45 2k72A12 ARG 32 HD2 0.05 0.01 -0.02 -0.04 3.22 3.22 2k72A12 ARG 32 HD3 0.06 0.48 -0.06 -0.04 3.22 3.65 2k72A12 SER 33 H 0.15 0.05 -0.32 -0.55 8.46 7.80 2k72A12 SER 33 HA 0.08 0.14 0.44 -0.75 4.49 4.39 2k72A12 SER 33 HB2 0.19 0.03 0.09 -0.04 3.95 4.21 2k72A12 SER 33 HB3 0.17 0.08 -0.08 -0.04 3.93 4.06 2k72A12 CYS 34 H 0.25 0.10 -0.02 -0.55 8.50 8.28 2k72A12 CYS 34 HA 0.01 0.15 0.49 -0.75 4.58 4.48 2k72A12 CYS 34 HB2 0.28 -0.15 0.08 -0.04 2.97 3.13 2k72A12 CYS 34 HB3 -0.33 0.06 -0.13 -0.04 2.97 2.53 2k72A12 ASP 35 H 0.14 -0.09 -0.58 -0.55 8.40 7.32 2k72A12 ASP 35 HA 0.08 0.22 0.36 -0.75 4.63 4.53 2k72A12 ASP 35 HB2 -0.00 -0.01 -0.56 -0.04 2.71 2.09 2k72A12 ASP 35 HB3 -0.06 0.15 0.41 -0.04 2.70 3.16 2k72A12 PHE 36 H 0.34 0.10 0.13 -0.55 8.34 8.36 2k72A12 PHE 36 HA 0.02 0.16 0.43 -0.75 4.62 4.47 2k72A12 PHE 36 HB2 0.04 0.03 0.14 -0.04 3.15 3.31 2k72A12 PHE 36 HB3 0.02 0.01 0.13 -0.04 3.06 3.18 2k72A12 PHE 36 HD2 0.03 -0.05 -0.05 -0.04 7.28 7.17 2k72A12 PHE 36 HE2 0.03 -0.10 -0.12 -0.04 7.38 7.15 2k72A12 PHE 36 HZ -0.01 -0.08 0.08 -0.04 7.32 7.27 2k72A12 CYS 37 H 0.10 0.00 -0.73 -0.55 8.50 7.32 2k72A12 CYS 37 HA 0.08 0.11 0.13 -0.75 4.58 4.14 2k72A12 CYS 37 HB2 0.05 0.01 -0.06 -0.04 2.97 2.93 2k72A12 CYS 37 HB3 0.03 0.06 -0.01 -0.04 2.97 3.01