============================================================================= 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 7.907 11.735 -1.115 -99.200 -91.000 PHE 8 1.000 -12.248 -5.091 -4.019 -99.200 -91.000 TRP 13 1.040 -3.201 -8.953 -3.782 -99.200 -91.000 TRP6 13 1.020 -3.416 -6.998 -5.151 -99.200 -91.000 PHE 18 1.000 0.627 -8.761 -4.244 -99.200 -91.000 PHE 36 1.000 3.661 -1.275 -0.078 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k72A16 TYR 1 HA 0.01 -0.05 0.18 -0.75 4.56 3.95 2k72A16 TYR 1 HB2 0.01 -0.03 0.09 -0.04 3.06 3.09 2k72A16 TYR 1 HB3 0.01 0.00 0.05 -0.04 2.98 3.00 2k72A16 TYR 1 HD2 0.01 -0.00 0.02 -0.04 7.15 7.13 2k72A16 TYR 1 HE2 0.01 -0.00 0.01 -0.04 6.85 6.82 2k72A16 GLY 2 H 0.02 0.16 0.11 -0.55 8.43 8.17 2k72A16 GLY 2 HA2 0.04 0.17 0.92 -0.51 4.01 4.63 2k72A16 GLY 2 HA3 0.03 -0.02 0.27 -0.51 4.01 3.78 2k72A16 CYS 3 H 0.02 0.19 -0.01 -0.55 8.50 8.15 2k72A16 CYS 3 HA 0.02 0.19 0.74 -0.75 4.58 4.77 2k72A16 CYS 3 HB2 0.02 -0.01 0.02 -0.04 2.97 2.95 2k72A16 CYS 3 HB3 0.05 -0.07 -0.06 -0.04 2.97 2.86 2k72A16 LEU 4 H 0.03 0.33 0.09 -0.55 8.37 8.27 2k72A16 LEU 4 HA 0.02 0.09 0.90 -0.75 4.35 4.61 2k72A16 LEU 4 HB2 0.02 0.04 0.03 -0.04 1.64 1.68 2k72A16 LEU 4 HB3 0.02 -0.00 -0.15 -0.04 1.64 1.47 2k72A16 LEU 4 HG 0.02 0.04 0.01 -0.04 1.64 1.67 2k72A16 LEU 4 HD13 0.01 0.02 -0.11 -0.04 0.93 0.82 2k72A16 LEU 4 HD23 0.02 0.01 -0.07 -0.04 0.89 0.80 2k72A16 ASP 5 H 0.02 0.09 0.11 -0.55 8.40 8.07 2k72A16 ASP 5 HA 0.04 0.05 -0.12 -0.75 4.63 3.84 2k72A16 ASP 5 HB2 -0.01 0.11 0.19 -0.04 2.71 2.96 2k72A16 ASP 5 HB3 0.01 -0.28 0.08 -0.04 2.70 2.47 2k72A16 ARG 6 H 0.01 0.46 0.36 -0.55 8.46 8.73 2k72A16 ARG 6 HA -0.00 0.20 0.83 -0.75 4.34 4.61 2k72A16 ARG 6 HB2 -0.01 -0.02 0.16 -0.04 1.90 2.00 2k72A16 ARG 6 HB3 0.01 0.08 0.05 -0.04 1.80 1.89 2k72A16 ARG 6 HG2 0.02 -0.05 0.29 -0.04 1.67 1.90 2k72A16 ARG 6 HG3 -0.00 -0.02 0.03 -0.04 1.67 1.63 2k72A16 ARG 6 HD2 0.01 0.02 0.02 -0.04 3.22 3.23 2k72A16 ARG 6 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 2k72A16 ILE 7 H -0.07 0.18 0.11 -0.55 8.25 7.92 2k72A16 ILE 7 HA -0.23 0.24 0.77 -0.75 4.18 4.19 2k72A16 ILE 7 HB -0.60 -0.05 0.10 -0.04 1.89 1.30 2k72A16 ILE 7 HG12 -0.08 0.11 0.13 -0.04 1.49 1.61 2k72A16 ILE 7 HG13 -0.41 -0.33 -0.10 -0.04 1.21 0.33 2k72A16 ILE 7 HG23 -0.13 0.02 -0.25 -0.04 0.93 0.54 2k72A16 ILE 7 HD13 -0.09 0.03 -0.07 -0.04 0.88 0.71 2k72A16 PHE 8 H -1.10 0.26 0.12 -0.55 8.34 7.07 2k72A16 PHE 8 HA -0.13 0.16 0.69 -0.75 4.62 4.59 2k72A16 PHE 8 HB2 -0.11 0.02 0.21 -0.04 3.15 3.23 2k72A16 PHE 8 HB3 -0.09 0.08 0.07 -0.04 3.06 3.08 2k72A16 PHE 8 HD2 -0.12 0.00 -0.07 -0.04 7.28 7.05 2k72A16 PHE 8 HE2 -0.08 0.04 -0.01 -0.04 7.38 7.28 2k72A16 PHE 8 HZ -0.06 0.04 -0.00 -0.04 7.32 7.25 2k72A16 VAL 9 H -0.65 0.14 -0.59 -0.55 8.24 6.60 2k72A16 VAL 9 HA -0.54 0.19 0.69 -0.75 4.13 3.72 2k72A16 VAL 9 HB -1.94 0.04 -0.05 -0.04 2.12 0.13 2k72A16 VAL 9 HG13 -1.82 0.01 0.02 -0.04 0.97 -0.86 2k72A16 VAL 9 HG23 -0.80 0.01 -0.08 -0.04 0.95 0.03 2k72A16 CYS 10 H -0.30 0.20 -0.24 -0.55 8.50 7.61 2k72A16 CYS 10 HA 0.12 0.10 0.40 -0.75 4.58 4.44 2k72A16 CYS 10 HB2 -0.05 0.02 0.07 -0.04 2.97 2.97 2k72A16 CYS 10 HB3 0.01 0.02 0.11 -0.04 2.97 3.07 2k72A16 THR 11 H -0.09 0.15 -0.24 -0.55 8.28 7.55 2k72A16 THR 11 HA 0.01 0.11 0.36 -0.75 4.39 4.12 2k72A16 THR 11 HB -0.03 0.00 0.07 -0.04 4.32 4.33 2k72A16 THR 11 HG23 -0.00 0.03 -0.02 -0.04 1.22 1.19 2k72A16 SER 12 H -0.10 0.14 -0.12 -0.55 8.46 7.83 2k72A16 SER 12 HA 0.03 0.07 0.29 -0.75 4.49 4.13 2k72A16 SER 12 HB2 -0.27 -0.04 0.09 -0.04 3.95 3.69 2k72A16 SER 12 HB3 -0.05 0.04 -0.02 -0.04 3.93 3.87 2k72A16 TRP 13 H 0.04 0.17 -0.98 -0.55 7.97 6.66 2k72A16 TRP 13 HA 0.33 0.09 0.55 -0.75 4.62 4.84 2k72A16 TRP 13 HB2 -0.12 0.14 0.24 -0.04 3.23 3.44 2k72A16 TRP 13 HB3 -0.10 -0.14 -0.00 -0.04 3.23 2.95 2k72A16 TRP 13 HD1 0.31 0.05 -0.17 -0.04 7.22 7.37 2k72A16 TRP 13 HE1 0.18 0.01 -0.06 -0.04 10.20 10.29 2k72A16 TRP 13 HE3 -0.50 -0.03 -0.16 -0.04 7.59 6.85 2k72A16 TRP 13 HZ2 -0.03 0.03 -0.06 -0.04 7.44 7.34 2k72A16 TRP 13 HZ3 -0.26 -0.00 -0.15 -0.04 7.13 6.67 2k72A16 TRP 13 HH2 -0.15 0.03 -0.08 -0.04 7.19 6.95 2k72A16 ALA 14 H 0.26 0.91 0.24 -0.55 8.40 9.27 2k72A16 ALA 14 HA 0.20 -0.23 0.36 -0.75 4.34 3.92 2k72A16 ALA 14 HB3 0.07 0.09 0.05 -0.04 1.41 1.57 2k72A16 ARG 15 H 0.15 0.50 -0.66 -0.55 8.46 7.89 2k72A16 ARG 15 HA 0.07 0.04 0.38 -0.75 4.34 4.08 2k72A16 ARG 15 HB2 0.09 0.15 -0.02 -0.04 1.90 2.07 2k72A16 ARG 15 HB3 0.08 0.03 -0.03 -0.04 1.80 1.83 2k72A16 ARG 15 HG2 0.04 0.01 0.07 -0.04 1.67 1.75 2k72A16 ARG 15 HG3 0.04 -0.04 -0.04 -0.04 1.67 1.59 2k72A16 ARG 15 HD2 0.05 0.02 -0.02 -0.04 3.22 3.23 2k72A16 ARG 15 HD3 0.03 -0.00 0.01 -0.04 3.22 3.21 2k72A16 LYS 16 H 0.19 0.66 -0.42 -0.55 8.42 8.30 2k72A16 LYS 16 HA 0.07 0.20 0.89 -0.75 4.32 4.73 2k72A16 LYS 16 HB2 0.13 0.05 0.03 -0.04 1.87 2.04 2k72A16 LYS 16 HB3 0.20 0.07 0.19 -0.04 1.79 2.21 2k72A16 LYS 16 HG2 -0.00 -0.03 0.03 -0.04 1.46 1.41 2k72A16 LYS 16 HG3 -0.03 -0.09 -0.07 -0.04 1.46 1.22 2k72A16 LYS 16 HD2 0.03 0.09 0.19 -0.04 1.69 1.96 2k72A16 LYS 16 HD3 0.02 -0.01 0.06 -0.04 1.68 1.72 2k72A16 LYS 16 HE2 -0.03 -0.04 0.15 -0.04 2.99 3.02 2k72A16 LYS 16 HE3 -0.01 0.02 0.08 -0.04 2.99 3.04 2k72A16 GLY 17 H 0.13 0.28 0.01 -0.55 8.43 8.30 2k72A16 GLY 17 HA2 0.07 0.10 0.35 -0.51 4.01 4.02 2k72A16 GLY 17 HA3 0.03 0.25 0.89 -0.51 4.01 4.68 2k72A16 PHE 18 H 0.22 0.35 -0.10 -0.55 8.34 8.25 2k72A16 PHE 18 HA -0.04 -0.07 0.25 -0.75 4.62 4.00 2k72A16 PHE 18 HB2 0.12 0.16 -0.21 -0.04 3.15 3.19 2k72A16 PHE 18 HB3 0.15 0.05 -0.26 -0.04 3.06 2.95 2k72A16 PHE 18 HD2 -0.18 -0.02 -0.04 -0.04 7.28 7.00 2k72A16 PHE 18 HE2 -1.05 0.02 -0.06 -0.04 7.38 6.25 2k72A16 PHE 18 HZ -0.92 0.04 -0.06 -0.04 7.32 6.35 2k72A16 CYS 19 H 0.23 0.04 -0.71 -0.55 8.50 7.51 2k72A16 CYS 19 HA 0.50 0.05 0.33 -0.75 4.58 4.71 2k72A16 CYS 19 HB2 0.10 0.02 -0.00 -0.04 2.97 3.05 2k72A16 CYS 19 HB3 0.07 0.12 0.10 -0.04 2.97 3.21 2k72A16 ASP 20 H 0.13 0.76 -0.36 -0.55 8.40 8.39 2k72A16 ASP 20 HA 0.09 0.22 0.87 -0.75 4.63 5.06 2k72A16 ASP 20 HB2 0.05 -0.02 0.16 -0.04 2.71 2.85 2k72A16 ASP 20 HB3 0.03 0.02 0.00 -0.04 2.70 2.71 2k72A16 VAL 21 H 0.01 0.29 0.12 -0.55 8.24 8.11 2k72A16 VAL 21 HA -0.05 0.08 0.35 -0.75 4.13 3.76 2k72A16 VAL 21 HB -0.11 -0.06 -0.07 -0.04 2.12 1.84 2k72A16 VAL 21 HG13 -0.22 -0.01 -0.14 -0.04 0.97 0.56 2k72A16 VAL 21 HG23 -0.06 0.03 0.05 -0.04 0.95 0.93 2k72A16 ARG 22 H -0.14 0.07 -0.11 -0.55 8.46 7.73 2k72A16 ARG 22 HA -0.09 0.22 0.72 -0.75 4.34 4.43 2k72A16 ARG 22 HB2 -0.69 -0.04 0.05 -0.04 1.90 1.18 2k72A16 ARG 22 HB3 0.08 -0.09 0.04 -0.04 1.80 1.79 2k72A16 ARG 22 HG2 -0.17 0.09 -0.01 -0.04 1.67 1.54 2k72A16 ARG 22 HG3 -0.41 0.01 -0.08 -0.04 1.67 1.15 2k72A16 ARG 22 HD2 -0.06 -0.07 -0.01 -0.04 3.22 3.04 2k72A16 ARG 22 HD3 -0.14 0.04 -0.01 -0.04 3.22 3.07 2k72A16 GLN 23 H 0.08 0.10 -0.67 -0.55 8.47 7.43 2k72A16 GLN 23 HA 0.11 0.01 0.21 -0.75 4.36 3.93 2k72A16 GLN 23 HB2 0.13 0.07 -0.72 -0.04 2.15 1.59 2k72A16 GLN 23 HB3 -0.02 0.03 -0.09 -0.04 2.02 1.90 2k72A16 GLN 23 HG2 -0.69 -0.16 -0.12 -0.04 2.40 1.39 2k72A16 GLN 23 HG3 0.20 0.24 0.04 -0.04 2.39 2.83 2k72A16 GLN 23 HE21 -0.03 -0.04 -0.03 -0.04 6.97 6.83 2k72A16 GLN 23 HE22 0.05 0.08 0.04 -0.04 7.69 7.82 2k72A16 ARG 24 H -0.07 0.15 -0.66 -0.55 8.46 7.33 2k72A16 ARG 24 HA -0.15 0.03 0.32 -0.75 4.34 3.78 2k72A16 ARG 24 HB2 -0.06 0.02 0.02 -0.04 1.90 1.84 2k72A16 ARG 24 HB3 -0.07 -0.02 0.02 -0.04 1.80 1.69 2k72A16 ARG 24 HG2 -0.07 -0.01 0.04 -0.04 1.67 1.60 2k72A16 ARG 24 HG3 -0.08 -0.00 -0.01 -0.04 1.67 1.54 2k72A16 ARG 24 HD2 -0.05 -0.02 0.01 -0.04 3.22 3.12 2k72A16 ARG 24 HD3 -0.04 -0.00 0.01 -0.04 3.22 3.14 2k72A16 LEU 25 H -0.05 1.00 -0.37 -0.55 8.37 8.41 2k72A16 LEU 25 HA -0.06 0.16 0.80 -0.75 4.35 4.48 2k72A16 LEU 25 HB2 -0.03 0.02 0.03 -0.04 1.64 1.61 2k72A16 LEU 25 HB3 0.06 -0.03 0.09 -0.04 1.64 1.72 2k72A16 LEU 25 HG -0.07 -0.02 -0.05 -0.04 1.64 1.46 2k72A16 LEU 25 HD13 -0.04 0.00 -0.02 -0.04 0.93 0.83 2k72A16 LEU 25 HD23 -0.20 -0.03 -0.17 -0.04 0.89 0.45 2k72A16 MET 26 H -0.05 0.22 -0.11 -0.55 8.47 7.99 2k72A16 MET 26 HA -0.04 0.03 0.45 -0.75 4.52 4.21 2k72A16 MET 26 HB2 0.10 -0.06 0.05 -0.04 2.15 2.20 2k72A16 MET 26 HB3 -0.58 -0.01 -0.05 -0.04 2.03 1.36 2k72A16 MET 26 HG2 0.10 -0.03 -0.20 -0.04 2.63 2.45 2k72A16 MET 26 HG3 0.08 0.19 -0.18 -0.04 2.56 2.62 2k72A16 MET 26 HE3 -0.20 -0.03 -0.08 -0.04 2.10 1.75 2k72A16 LYS 27 H -0.20 0.24 -0.96 -0.55 8.42 6.95 2k72A16 LYS 27 HA -1.15 0.06 0.36 -0.75 4.32 2.83 2k72A16 LYS 27 HB2 -0.34 0.15 -0.04 -0.04 1.87 1.61 2k72A16 LYS 27 HB3 -0.24 -0.00 -0.11 -0.04 1.79 1.40 2k72A16 LYS 27 HG2 -0.73 -0.04 0.02 -0.04 1.46 0.67 2k72A16 LYS 27 HG3 -0.78 0.04 -0.12 -0.04 1.46 0.56 2k72A16 LYS 27 HD2 -0.23 -0.02 -0.06 -0.04 1.69 1.34 2k72A16 LYS 27 HD3 -0.20 0.00 -0.04 -0.04 1.68 1.40 2k72A16 LYS 27 HE2 -0.15 -0.02 -0.07 -0.04 2.99 2.71 2k72A16 LYS 27 HE3 -0.15 0.06 -0.00 -0.04 2.99 2.85 2k72A16 ARG 28 H -0.07 0.19 -0.13 -0.55 8.46 7.90 2k72A16 ARG 28 HA 0.00 0.21 0.73 -0.75 4.34 4.53 2k72A16 ARG 28 HB2 -0.02 0.01 0.03 -0.04 1.90 1.87 2k72A16 ARG 28 HB3 -0.01 0.03 0.08 -0.04 1.80 1.85 2k72A16 ARG 28 HG2 -0.05 0.07 -0.05 -0.04 1.67 1.60 2k72A16 ARG 28 HG3 -0.08 -0.13 -0.17 -0.04 1.67 1.25 2k72A16 ARG 28 HD2 -0.05 0.05 0.04 -0.04 3.22 3.21 2k72A16 ARG 28 HD3 -0.03 -0.01 0.01 -0.04 3.22 3.15 2k72A16 LEU 29 H 0.03 0.07 -0.18 -0.55 8.37 7.74 2k72A16 LEU 29 HA 0.04 0.33 0.92 -0.75 4.35 4.88 2k72A16 LEU 29 HB2 0.06 -0.11 0.16 -0.04 1.64 1.72 2k72A16 LEU 29 HB3 0.03 0.09 0.02 -0.04 1.64 1.74 2k72A16 LEU 29 HG 0.06 -0.07 -0.02 -0.04 1.64 1.57 2k72A16 LEU 29 HD13 0.17 -0.01 -0.11 -0.04 0.93 0.93 2k72A16 LEU 29 HD23 -0.01 -0.00 0.06 -0.04 0.89 0.89 2k72A16 CYS 30 H 0.16 0.27 -0.48 -0.55 8.50 7.90 2k72A16 CYS 30 HA 0.06 -0.02 0.59 -0.75 4.58 4.46 2k72A16 CYS 30 HB2 0.20 0.01 -0.15 -0.04 2.97 3.00 2k72A16 CYS 30 HB3 0.17 -0.07 0.22 -0.04 2.97 3.26 2k72A16 PRO 31 HA 0.14 0.14 0.44 -0.51 4.44 4.66 2k72A16 PRO 31 HB2 0.08 0.03 -0.18 -0.04 2.28 2.17 2k72A16 PRO 31 HB3 0.24 0.31 -0.04 -0.04 2.02 2.49 2k72A16 PRO 31 HG2 0.05 0.09 -0.51 -0.04 2.03 1.61 2k72A16 PRO 31 HG3 0.08 0.08 -0.55 -0.04 2.03 1.60 2k72A16 PRO 31 HD2 0.06 0.00 -0.61 -0.04 3.68 3.09 2k72A16 PRO 31 HD3 0.12 0.09 -0.62 -0.04 3.65 3.20 2k72A16 ARG 32 H 0.00 0.11 -0.16 -0.55 8.46 7.86 2k72A16 ARG 32 HA -0.04 0.14 0.37 -0.75 4.34 4.07 2k72A16 ARG 32 HB2 -0.01 -0.05 0.14 -0.04 1.90 1.94 2k72A16 ARG 32 HB3 -0.02 -0.04 -0.01 -0.04 1.80 1.69 2k72A16 ARG 32 HG2 -0.01 0.01 0.02 -0.04 1.67 1.64 2k72A16 ARG 32 HG3 -0.02 0.04 0.03 -0.04 1.67 1.68 2k72A16 ARG 32 HD2 -0.01 0.04 0.05 -0.04 3.22 3.26 2k72A16 ARG 32 HD3 -0.01 -0.00 0.06 -0.04 3.22 3.23 2k72A16 SER 33 H -0.08 0.03 -0.48 -0.55 8.46 7.39 2k72A16 SER 33 HA -0.06 0.15 0.49 -0.75 4.49 4.31 2k72A16 SER 33 HB2 -0.03 -0.14 -0.04 -0.04 3.95 3.70 2k72A16 SER 33 HB3 -0.06 0.08 0.04 -0.04 3.93 3.96 2k72A16 CYS 34 H -0.41 0.22 -0.04 -0.55 8.50 7.71 2k72A16 CYS 34 HA -0.27 0.14 0.59 -0.75 4.58 4.28 2k72A16 CYS 34 HB2 -2.80 0.04 0.05 -0.04 2.97 0.22 2k72A16 CYS 34 HB3 -0.74 0.08 0.15 -0.04 2.97 2.41 2k72A16 ASP 35 H -0.28 0.09 -0.70 -0.55 8.40 6.97 2k72A16 ASP 35 HA -0.10 -0.01 0.30 -0.75 4.63 4.07 2k72A16 ASP 35 HB2 -0.10 0.02 -0.32 -0.04 2.71 2.27 2k72A16 ASP 35 HB3 -0.08 0.14 0.08 -0.04 2.70 2.80 2k72A16 PHE 36 H -0.27 0.14 -0.08 -0.55 8.34 7.58 2k72A16 PHE 36 HA -0.01 0.14 0.35 -0.75 4.62 4.35 2k72A16 PHE 36 HB2 -0.01 -0.12 0.08 -0.04 3.15 3.06 2k72A16 PHE 36 HB3 -0.02 0.05 0.09 -0.04 3.06 3.13 2k72A16 PHE 36 HD2 0.00 0.01 -0.11 -0.04 7.28 7.15 2k72A16 PHE 36 HE2 0.02 0.14 -0.08 -0.04 7.38 7.42 2k72A16 PHE 36 HZ 0.05 -0.11 -0.04 -0.04 7.32 7.18 2k72A16 CYS 37 H 0.05 -0.05 -0.71 -0.55 8.50 7.25 2k72A16 CYS 37 HA 0.03 0.22 0.47 -0.75 4.58 4.55 2k72A16 CYS 37 HB2 0.05 -0.09 -0.21 -0.04 2.97 2.67 2k72A16 CYS 37 HB3 0.02 0.01 -0.06 -0.04 2.97 2.90