============================================================================= 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 -1.290 11.370 -3.552 -99.200 -91.000 PHE 8 1.000 -12.886 -0.393 -1.668 -99.200 -91.000 TRP 13 1.040 -3.259 -8.557 -3.819 -99.200 -91.000 TRP6 13 1.020 -3.511 -6.634 -5.227 -99.200 -91.000 PHE 18 1.000 0.466 -8.511 -4.717 -99.200 -91.000 PHE 36 1.000 4.417 -0.876 0.272 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k72A10 TYR 1 HA 0.00 -0.10 0.19 -0.75 4.56 3.90 2k72A10 TYR 1 HB2 0.00 -0.01 0.05 -0.04 3.06 3.06 2k72A10 TYR 1 HB3 -0.00 0.01 0.10 -0.04 2.98 3.05 2k72A10 TYR 1 HD2 0.00 0.01 -0.00 -0.04 7.15 7.12 2k72A10 TYR 1 HE2 0.00 0.02 -0.02 -0.04 6.85 6.81 2k72A10 GLY 2 H -0.02 0.09 -0.07 -0.55 8.43 7.89 2k72A10 GLY 2 HA2 -0.37 0.09 0.58 -0.51 4.01 3.79 2k72A10 GLY 2 HA3 -0.14 0.18 0.37 -0.51 4.01 3.90 2k72A10 CYS 3 H -0.49 0.12 0.08 -0.55 8.50 7.66 2k72A10 CYS 3 HA 0.00 0.19 0.78 -0.75 4.58 4.80 2k72A10 CYS 3 HB2 0.11 -0.01 -0.03 -0.04 2.97 3.00 2k72A10 CYS 3 HB3 0.05 0.01 -0.01 -0.04 2.97 2.98 2k72A10 LEU 4 H -0.21 0.08 0.08 -0.55 8.37 7.78 2k72A10 LEU 4 HA -0.03 0.12 0.93 -0.75 4.35 4.61 2k72A10 LEU 4 HB2 -0.03 -0.02 0.10 -0.04 1.64 1.65 2k72A10 LEU 4 HB3 -0.04 -0.05 -0.06 -0.04 1.64 1.45 2k72A10 LEU 4 HG -0.13 0.04 -0.11 -0.04 1.64 1.40 2k72A10 LEU 4 HD13 -0.08 -0.04 -0.02 -0.04 0.93 0.75 2k72A10 LEU 4 HD23 -0.05 -0.02 -0.00 -0.04 0.89 0.78 2k72A10 ASP 5 H -0.05 0.07 0.16 -0.55 8.40 8.03 2k72A10 ASP 5 HA -0.04 0.05 0.56 -0.75 4.63 4.45 2k72A10 ASP 5 HB2 -0.10 -0.12 0.20 -0.04 2.71 2.65 2k72A10 ASP 5 HB3 -0.03 -0.11 0.15 -0.04 2.70 2.67 2k72A10 ARG 6 H -0.05 0.18 0.38 -0.55 8.46 8.42 2k72A10 ARG 6 HA -0.10 0.21 0.89 -0.75 4.34 4.59 2k72A10 ARG 6 HB2 0.00 0.17 0.33 -0.04 1.90 2.36 2k72A10 ARG 6 HB3 -0.01 -0.10 0.13 -0.04 1.80 1.77 2k72A10 ARG 6 HG2 -0.07 0.10 -0.04 -0.04 1.67 1.62 2k72A10 ARG 6 HG3 -0.03 0.08 0.15 -0.04 1.67 1.83 2k72A10 ARG 6 HD2 -0.03 -0.10 0.13 -0.04 3.22 3.18 2k72A10 ARG 6 HD3 -0.06 0.01 0.11 -0.04 3.22 3.24 2k72A10 ILE 7 H -0.16 -0.04 0.10 -0.55 8.25 7.59 2k72A10 ILE 7 HA -0.23 0.28 0.68 -0.75 4.18 4.15 2k72A10 ILE 7 HB -0.13 -0.14 0.17 -0.04 1.89 1.75 2k72A10 ILE 7 HG12 -0.14 -0.08 0.00 -0.04 1.49 1.24 2k72A10 ILE 7 HG13 -0.37 -0.26 -0.07 -0.04 1.21 0.46 2k72A10 ILE 7 HG23 -0.02 0.04 -0.27 -0.04 0.93 0.64 2k72A10 ILE 7 HD13 0.13 0.06 -0.12 -0.04 0.88 0.91 2k72A10 PHE 8 H -0.06 0.23 0.10 -0.55 8.34 8.06 2k72A10 PHE 8 HA -0.10 0.23 0.89 -0.75 4.62 4.88 2k72A10 PHE 8 HB2 -0.09 0.02 0.09 -0.04 3.15 3.13 2k72A10 PHE 8 HB3 -0.09 0.03 0.21 -0.04 3.06 3.17 2k72A10 PHE 8 HD2 -0.05 -0.03 0.01 -0.04 7.28 7.17 2k72A10 PHE 8 HE2 -0.02 0.02 -0.03 -0.04 7.38 7.30 2k72A10 PHE 8 HZ -0.02 0.02 -0.04 -0.04 7.32 7.25 2k72A10 VAL 9 H -0.30 0.08 -0.13 -0.55 8.24 7.34 2k72A10 VAL 9 HA -0.29 0.25 0.86 -0.75 4.13 4.20 2k72A10 VAL 9 HB -0.35 0.07 -0.11 -0.04 2.12 1.70 2k72A10 VAL 9 HG13 -1.11 0.02 -0.13 -0.04 0.97 -0.30 2k72A10 VAL 9 HG23 -0.79 0.01 0.04 -0.04 0.95 0.18 2k72A10 CYS 10 H -0.26 0.12 -0.10 -0.55 8.50 7.71 2k72A10 CYS 10 HA 0.02 0.09 0.34 -0.75 4.58 4.28 2k72A10 CYS 10 HB2 -0.01 0.05 0.03 -0.04 2.97 3.00 2k72A10 CYS 10 HB3 0.12 0.03 0.03 -0.04 2.97 3.10 2k72A10 THR 11 H -0.07 0.12 -0.31 -0.55 8.28 7.47 2k72A10 THR 11 HA 0.05 0.09 0.34 -0.75 4.39 4.11 2k72A10 THR 11 HB -0.04 -0.01 0.02 -0.04 4.32 4.25 2k72A10 THR 11 HG23 0.01 0.04 -0.06 -0.04 1.22 1.16 2k72A10 SER 12 H -0.15 0.10 -0.22 -0.55 8.46 7.64 2k72A10 SER 12 HA -0.03 0.06 0.29 -0.75 4.49 4.06 2k72A10 SER 12 HB2 -0.40 0.14 0.08 -0.04 3.95 3.74 2k72A10 SER 12 HB3 -0.12 0.03 0.02 -0.04 3.93 3.82 2k72A10 TRP 13 H -0.03 0.25 -0.85 -0.55 7.97 6.79 2k72A10 TRP 13 HA -0.22 0.12 0.54 -0.75 4.62 4.31 2k72A10 TRP 13 HB2 0.03 0.24 0.23 -0.04 3.23 3.69 2k72A10 TRP 13 HB3 0.19 -0.14 -0.01 -0.04 3.23 3.23 2k72A10 TRP 13 HD1 -0.47 0.06 -0.22 -0.04 7.22 6.55 2k72A10 TRP 13 HE1 -0.39 0.03 -0.08 -0.04 10.20 9.72 2k72A10 TRP 13 HE3 0.19 -0.04 -0.07 -0.04 7.59 7.62 2k72A10 TRP 13 HZ2 -0.09 0.04 -0.07 -0.04 7.44 7.28 2k72A10 TRP 13 HZ3 0.09 -0.02 -0.13 -0.04 7.13 7.03 2k72A10 TRP 13 HH2 0.04 0.05 -0.08 -0.04 7.19 7.15 2k72A10 ALA 14 H 0.26 0.66 0.20 -0.55 8.40 8.98 2k72A10 ALA 14 HA 0.23 -0.24 0.46 -0.75 4.34 4.04 2k72A10 ALA 14 HB3 0.15 0.03 0.09 -0.04 1.41 1.64 2k72A10 ARG 15 H 0.13 0.30 -0.84 -0.55 8.46 7.50 2k72A10 ARG 15 HA 0.07 0.14 0.69 -0.75 4.34 4.48 2k72A10 ARG 15 HB2 0.05 0.06 -0.05 -0.04 1.90 1.91 2k72A10 ARG 15 HB3 0.05 0.07 -0.06 -0.04 1.80 1.82 2k72A10 ARG 15 HG2 0.03 -0.02 0.00 -0.04 1.67 1.64 2k72A10 ARG 15 HG3 0.04 0.01 0.12 -0.04 1.67 1.80 2k72A10 ARG 15 HD2 0.04 0.00 -0.11 -0.04 3.22 3.12 2k72A10 ARG 15 HD3 0.03 -0.04 -0.06 -0.04 3.22 3.11 2k72A10 LYS 16 H 0.15 0.42 -0.20 -0.55 8.42 8.23 2k72A10 LYS 16 HA 0.07 0.20 0.86 -0.75 4.32 4.70 2k72A10 LYS 16 HB2 0.10 0.17 0.07 -0.04 1.87 2.17 2k72A10 LYS 16 HB3 0.11 -0.06 0.05 -0.04 1.79 1.84 2k72A10 LYS 16 HG2 0.06 -0.01 0.18 -0.04 1.46 1.65 2k72A10 LYS 16 HG3 0.05 0.01 0.06 -0.04 1.46 1.54 2k72A10 LYS 16 HD2 0.05 -0.03 -0.02 -0.04 1.69 1.65 2k72A10 LYS 16 HD3 0.04 -0.01 0.02 -0.04 1.68 1.69 2k72A10 LYS 16 HE2 0.05 -0.02 -0.01 -0.04 2.99 2.96 2k72A10 LYS 16 HE3 0.09 0.12 0.00 -0.04 2.99 3.15 2k72A10 GLY 17 H 0.14 0.12 -0.13 -0.55 8.43 8.01 2k72A10 GLY 17 HA2 0.10 -0.01 0.30 -0.51 4.01 3.89 2k72A10 GLY 17 HA3 0.09 0.21 0.70 -0.51 4.01 4.49 2k72A10 PHE 18 H 0.28 0.24 0.11 -0.55 8.34 8.42 2k72A10 PHE 18 HA -0.07 0.19 0.72 -0.75 4.62 4.71 2k72A10 PHE 18 HB2 0.09 0.21 0.00 -0.04 3.15 3.41 2k72A10 PHE 18 HB3 0.13 -0.04 -0.19 -0.04 3.06 2.91 2k72A10 PHE 18 HD2 -0.19 0.02 -0.10 -0.04 7.28 6.98 2k72A10 PHE 18 HE2 -1.14 0.02 -0.06 -0.04 7.38 6.16 2k72A10 PHE 18 HZ -0.86 0.04 -0.04 -0.04 7.32 6.42 2k72A10 CYS 19 H 0.24 0.09 0.02 -0.55 8.50 8.31 2k72A10 CYS 19 HA 0.32 0.10 0.42 -0.75 4.58 4.66 2k72A10 CYS 19 HB2 0.44 -0.01 0.11 -0.04 2.97 3.47 2k72A10 CYS 19 HB3 0.24 -0.07 0.12 -0.04 2.97 3.22 2k72A10 ASP 20 H 0.08 -0.09 -0.90 -0.55 8.40 6.93 2k72A10 ASP 20 HA 0.03 0.30 0.79 -0.75 4.63 4.99 2k72A10 ASP 20 HB2 0.03 0.07 -0.06 -0.04 2.71 2.71 2k72A10 ASP 20 HB3 0.04 -0.10 0.07 -0.04 2.70 2.67 2k72A10 VAL 21 H 0.01 0.18 0.06 -0.55 8.24 7.94 2k72A10 VAL 21 HA -0.03 0.09 0.39 -0.75 4.13 3.83 2k72A10 VAL 21 HB -0.03 0.03 0.08 -0.04 2.12 2.16 2k72A10 VAL 21 HG13 0.00 0.00 0.10 -0.04 0.97 1.03 2k72A10 VAL 21 HG23 0.01 -0.06 0.19 -0.04 0.95 1.05 2k72A10 ARG 22 H -0.12 0.09 -0.28 -0.55 8.46 7.59 2k72A10 ARG 22 HA -0.28 0.17 0.71 -0.75 4.34 4.19 2k72A10 ARG 22 HB2 -0.49 0.01 0.21 -0.04 1.90 1.59 2k72A10 ARG 22 HB3 -1.46 -0.06 0.09 -0.04 1.80 0.33 2k72A10 ARG 22 HG2 -0.57 -0.00 0.02 -0.04 1.67 1.08 2k72A10 ARG 22 HG3 -0.57 -0.03 0.08 -0.04 1.67 1.11 2k72A10 ARG 22 HD2 -0.17 -0.05 -0.39 -0.04 3.22 2.57 2k72A10 ARG 22 HD3 -0.07 0.02 -0.05 -0.04 3.22 3.08 2k72A10 GLN 23 H -0.08 0.23 -0.84 -0.55 8.47 7.23 2k72A10 GLN 23 HA 0.09 -0.10 0.30 -0.75 4.36 3.91 2k72A10 GLN 23 HB2 0.10 0.17 -0.14 -0.04 2.15 2.25 2k72A10 GLN 23 HB3 0.03 -0.00 0.00 -0.04 2.02 2.01 2k72A10 GLN 23 HG2 0.34 -0.13 -0.18 -0.04 2.40 2.39 2k72A10 GLN 23 HG3 0.41 0.10 0.09 -0.04 2.39 2.95 2k72A10 GLN 23 HE21 0.23 -0.02 -0.06 -0.04 6.97 7.08 2k72A10 GLN 23 HE22 0.07 -0.01 -0.04 -0.04 7.69 7.68 2k72A10 ARG 24 H -0.10 0.18 -0.51 -0.55 8.46 7.48 2k72A10 ARG 24 HA -0.07 0.03 0.29 -0.75 4.34 3.84 2k72A10 ARG 24 HB2 -0.13 0.01 0.01 -0.04 1.90 1.76 2k72A10 ARG 24 HB3 -0.10 0.00 -0.03 -0.04 1.80 1.64 2k72A10 ARG 24 HG2 -0.05 0.01 0.03 -0.04 1.67 1.62 2k72A10 ARG 24 HG3 -0.04 -0.02 0.01 -0.04 1.67 1.58 2k72A10 ARG 24 HD2 -0.07 0.01 0.02 -0.04 3.22 3.13 2k72A10 ARG 24 HD3 -0.04 -0.01 0.01 -0.04 3.22 3.13 2k72A10 LEU 25 H -0.30 0.92 -0.34 -0.55 8.37 8.11 2k72A10 LEU 25 HA -0.19 0.15 0.73 -0.75 4.35 4.28 2k72A10 LEU 25 HB2 -0.28 0.01 0.03 -0.04 1.64 1.35 2k72A10 LEU 25 HB3 -0.56 0.13 0.14 -0.04 1.64 1.30 2k72A10 LEU 25 HG -0.19 -0.10 -0.10 -0.04 1.64 1.21 2k72A10 LEU 25 HD13 -0.15 0.01 -0.02 -0.04 0.93 0.72 2k72A10 LEU 25 HD23 -0.57 -0.02 -0.14 -0.04 0.89 0.11 2k72A10 MET 26 H -0.40 0.33 -0.04 -0.55 8.47 7.83 2k72A10 MET 26 HA -0.13 -0.17 0.33 -0.75 4.52 3.80 2k72A10 MET 26 HB2 -0.20 0.09 -0.04 -0.04 2.15 1.96 2k72A10 MET 26 HB3 -0.81 0.11 0.03 -0.04 2.03 1.31 2k72A10 MET 26 HG2 0.33 -0.02 0.02 -0.04 2.63 2.92 2k72A10 MET 26 HG3 0.11 -0.08 0.11 -0.04 2.56 2.66 2k72A10 MET 26 HE3 0.55 -0.04 0.03 -0.04 2.10 2.60 2k72A10 LYS 27 H -0.74 0.53 -0.23 -0.55 8.42 7.43 2k72A10 LYS 27 HA -0.89 -0.04 0.19 -0.75 4.32 2.83 2k72A10 LYS 27 HB2 -0.34 0.05 0.01 -0.04 1.87 1.56 2k72A10 LYS 27 HB3 -0.20 0.07 -0.14 -0.04 1.79 1.48 2k72A10 LYS 27 HG2 -0.05 0.04 -0.03 -0.04 1.46 1.38 2k72A10 LYS 27 HG3 0.16 -0.03 0.03 -0.04 1.46 1.58 2k72A10 LYS 27 HD2 0.16 -0.01 -0.02 -0.04 1.69 1.78 2k72A10 LYS 27 HD3 0.01 0.00 -0.05 -0.04 1.68 1.60 2k72A10 LYS 27 HE2 0.03 -0.04 -0.03 -0.04 2.99 2.91 2k72A10 LYS 27 HE3 0.00 0.02 -0.06 -0.04 2.99 2.91 2k72A10 ARG 28 H -0.25 0.26 -0.78 -0.55 8.46 7.14 2k72A10 ARG 28 HA -0.11 0.17 0.70 -0.75 4.34 4.34 2k72A10 ARG 28 HB2 -0.12 0.08 0.16 -0.04 1.90 1.98 2k72A10 ARG 28 HB3 -0.07 -0.05 -0.01 -0.04 1.80 1.62 2k72A10 ARG 28 HG2 -0.08 0.06 -0.10 -0.04 1.67 1.52 2k72A10 ARG 28 HG3 -0.10 0.04 -0.07 -0.04 1.67 1.51 2k72A10 ARG 28 HD2 -0.06 -0.02 0.01 -0.04 3.22 3.11 2k72A10 ARG 28 HD3 -0.05 -0.02 -0.00 -0.04 3.22 3.11 2k72A10 LEU 29 H -0.11 0.54 0.14 -0.55 8.37 8.40 2k72A10 LEU 29 HA 0.02 0.12 0.62 -0.75 4.35 4.35 2k72A10 LEU 29 HB2 0.06 0.04 0.05 -0.04 1.64 1.74 2k72A10 LEU 29 HB3 0.33 -0.14 -0.05 -0.04 1.64 1.74 2k72A10 LEU 29 HG 0.01 0.06 -0.05 -0.04 1.64 1.61 2k72A10 LEU 29 HD13 0.06 -0.02 -0.05 -0.04 0.93 0.89 2k72A10 LEU 29 HD23 0.11 -0.00 0.00 -0.04 0.89 0.96 2k72A10 CYS 30 H -0.01 0.24 0.10 -0.55 8.50 8.28 2k72A10 CYS 30 HA 0.02 0.07 0.90 -0.75 4.58 4.82 2k72A10 CYS 30 HB2 0.31 0.02 0.16 -0.04 2.97 3.42 2k72A10 CYS 30 HB3 0.17 -0.12 0.10 -0.04 2.97 3.07 2k72A10 PRO 31 HA -0.03 0.08 0.28 -0.51 4.44 4.27 2k72A10 PRO 31 HB2 0.08 -0.02 -0.26 -0.04 2.28 2.03 2k72A10 PRO 31 HB3 -0.05 0.28 -0.08 -0.04 2.02 2.13 2k72A10 PRO 31 HG2 -0.04 -0.16 -0.83 -0.04 2.03 0.96 2k72A10 PRO 31 HG3 -0.10 0.15 -0.42 -0.04 2.03 1.61 2k72A10 PRO 31 HD2 -0.04 -0.07 -0.52 -0.04 3.68 3.01 2k72A10 PRO 31 HD3 -0.08 0.32 -0.61 -0.04 3.65 3.24 2k72A10 ARG 32 H 0.05 0.17 -0.38 -0.55 8.46 7.74 2k72A10 ARG 32 HA 0.08 0.15 0.32 -0.75 4.34 4.14 2k72A10 ARG 32 HB2 0.02 -0.00 0.10 -0.04 1.90 1.97 2k72A10 ARG 32 HB3 0.03 -0.09 -0.02 -0.04 1.80 1.68 2k72A10 ARG 32 HG2 0.04 0.01 -0.00 -0.04 1.67 1.68 2k72A10 ARG 32 HG3 0.03 0.10 0.12 -0.04 1.67 1.88 2k72A10 ARG 32 HD2 -0.00 -0.11 0.12 -0.04 3.22 3.18 2k72A10 ARG 32 HD3 0.01 -0.02 0.02 -0.04 3.22 3.19 2k72A10 SER 33 H 0.17 0.08 -0.78 -0.55 8.46 7.39 2k72A10 SER 33 HA 0.12 0.04 0.30 -0.75 4.49 4.20 2k72A10 SER 33 HB2 0.21 -0.06 0.01 -0.04 3.95 4.08 2k72A10 SER 33 HB3 0.34 -0.04 0.11 -0.04 3.93 4.29 2k72A10 CYS 34 H 0.38 0.15 -0.09 -0.55 8.50 8.39 2k72A10 CYS 34 HA -0.01 0.20 0.66 -0.75 4.58 4.67 2k72A10 CYS 34 HB2 -0.03 -0.08 0.13 -0.04 2.97 2.96 2k72A10 CYS 34 HB3 -0.54 0.09 0.18 -0.04 2.97 2.66 2k72A10 ASP 35 H 0.06 0.30 -0.86 -0.55 8.40 7.35 2k72A10 ASP 35 HA 0.04 0.00 0.25 -0.75 4.63 4.17 2k72A10 ASP 35 HB2 -0.07 0.21 -0.11 -0.04 2.71 2.70 2k72A10 ASP 35 HB3 -0.01 -0.04 0.12 -0.04 2.70 2.72 2k72A10 PHE 36 H 0.23 0.26 -0.38 -0.55 8.34 7.89 2k72A10 PHE 36 HA 0.00 0.04 0.28 -0.75 4.62 4.19 2k72A10 PHE 36 HB2 0.00 -0.09 0.13 -0.04 3.15 3.15 2k72A10 PHE 36 HB3 -0.01 0.08 0.01 -0.04 3.06 3.11 2k72A10 PHE 36 HD2 0.01 0.00 0.03 -0.04 7.28 7.28 2k72A10 PHE 36 HE2 0.01 -0.08 0.03 -0.04 7.38 7.30 2k72A10 PHE 36 HZ -0.02 0.04 0.17 -0.04 7.32 7.46 2k72A10 CYS 37 H 0.12 -0.03 -0.89 -0.55 8.50 7.16 2k72A10 CYS 37 HA 0.08 0.15 0.39 -0.75 4.58 4.45 2k72A10 CYS 37 HB2 0.07 0.01 0.02 -0.04 2.97 3.02 2k72A10 CYS 37 HB3 0.06 -0.01 0.01 -0.04 2.97 2.99