============================================================================= 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 0.326 16.500 -6.367 -99.200 -91.000 PHE 8 1.000 -11.960 -4.156 0.128 -99.200 -91.000 TRP 13 1.040 -3.245 -8.834 -3.855 -99.200 -91.000 TRP6 13 1.020 -3.572 -6.839 -5.138 -99.200 -91.000 PHE 18 1.000 0.292 -9.253 -4.515 -99.200 -91.000 PHE 36 1.000 4.553 -1.564 0.258 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k72A17 TYR 1 HA 0.01 -0.10 0.20 -0.75 4.56 3.92 2k72A17 TYR 1 HB2 0.01 -0.02 -0.07 -0.04 3.06 2.94 2k72A17 TYR 1 HB3 0.01 -0.02 0.04 -0.04 2.98 2.97 2k72A17 TYR 1 HD2 0.01 -0.00 0.02 -0.04 7.15 7.13 2k72A17 TYR 1 HE2 0.01 -0.01 0.02 -0.04 6.85 6.83 2k72A17 GLY 2 H 0.09 0.05 -0.02 -0.55 8.43 8.00 2k72A17 GLY 2 HA2 0.08 -0.09 0.34 -0.51 4.01 3.84 2k72A17 GLY 2 HA3 0.05 0.22 0.74 -0.51 4.01 4.51 2k72A17 CYS 3 H 0.05 0.09 0.12 -0.55 8.50 8.22 2k72A17 CYS 3 HA 0.05 0.13 0.58 -0.75 4.58 4.59 2k72A17 CYS 3 HB2 0.08 0.00 -0.04 -0.04 2.97 2.98 2k72A17 CYS 3 HB3 0.06 0.02 0.07 -0.04 2.97 3.08 2k72A17 LEU 4 H 0.06 0.33 0.18 -0.55 8.37 8.38 2k72A17 LEU 4 HA 0.05 -0.06 0.44 -0.75 4.35 4.02 2k72A17 LEU 4 HB2 0.03 -0.05 0.04 -0.04 1.64 1.62 2k72A17 LEU 4 HB3 0.03 0.14 -0.62 -0.04 1.64 1.15 2k72A17 LEU 4 HG 0.03 -0.02 -0.12 -0.04 1.64 1.50 2k72A17 LEU 4 HD13 0.02 -0.00 -0.26 -0.04 0.93 0.65 2k72A17 LEU 4 HD23 -0.00 0.01 -0.19 -0.04 0.89 0.67 2k72A17 ASP 5 H 0.05 0.07 0.09 -0.55 8.40 8.06 2k72A17 ASP 5 HA 0.09 0.01 -0.03 -0.75 4.63 3.95 2k72A17 ASP 5 HB2 0.07 0.03 0.16 -0.04 2.71 2.92 2k72A17 ASP 5 HB3 0.06 -0.24 0.12 -0.04 2.70 2.60 2k72A17 ARG 6 H 0.09 0.59 0.43 -0.55 8.46 9.01 2k72A17 ARG 6 HA 0.04 0.17 0.72 -0.75 4.34 4.52 2k72A17 ARG 6 HB2 0.08 -0.11 0.24 -0.04 1.90 2.07 2k72A17 ARG 6 HB3 0.05 -0.05 0.15 -0.04 1.80 1.91 2k72A17 ARG 6 HG2 0.04 0.03 -0.04 -0.04 1.67 1.66 2k72A17 ARG 6 HG3 0.06 0.33 0.25 -0.04 1.67 2.26 2k72A17 ARG 6 HD2 0.03 0.06 0.03 -0.04 3.22 3.30 2k72A17 ARG 6 HD3 0.04 -0.10 0.03 -0.04 3.22 3.15 2k72A17 ILE 7 H 0.07 0.17 0.02 -0.55 8.25 7.96 2k72A17 ILE 7 HA 0.04 0.25 0.76 -0.75 4.18 4.48 2k72A17 ILE 7 HB -0.02 -0.19 0.18 -0.04 1.89 1.83 2k72A17 ILE 7 HG12 0.10 0.15 -0.04 -0.04 1.49 1.66 2k72A17 ILE 7 HG13 -0.13 -0.18 -0.25 -0.04 1.21 0.60 2k72A17 ILE 7 HG23 0.08 0.08 -0.21 -0.04 0.93 0.84 2k72A17 ILE 7 HD13 0.17 0.02 -0.09 -0.04 0.88 0.94 2k72A17 PHE 8 H 0.01 0.07 0.17 -0.55 8.34 8.04 2k72A17 PHE 8 HA -0.10 0.25 0.93 -0.75 4.62 4.96 2k72A17 PHE 8 HB2 -0.08 0.10 -0.04 -0.04 3.15 3.09 2k72A17 PHE 8 HB3 -0.13 -0.00 0.09 -0.04 3.06 2.97 2k72A17 PHE 8 HD2 -0.09 0.04 0.06 -0.04 7.28 7.24 2k72A17 PHE 8 HE2 -0.07 0.03 0.02 -0.04 7.38 7.32 2k72A17 PHE 8 HZ -0.06 0.03 0.01 -0.04 7.32 7.26 2k72A17 VAL 9 H -0.36 0.04 0.10 -0.55 8.24 7.47 2k72A17 VAL 9 HA -0.80 0.08 0.44 -0.75 4.13 3.10 2k72A17 VAL 9 HB -0.62 0.05 0.14 -0.04 2.12 1.65 2k72A17 VAL 9 HG13 -1.84 0.01 0.04 -0.04 0.97 -0.86 2k72A17 VAL 9 HG23 -1.38 -0.00 0.04 -0.04 0.95 -0.43 2k72A17 CYS 10 H -0.48 0.76 -0.21 -0.55 8.50 8.02 2k72A17 CYS 10 HA 0.05 0.18 0.71 -0.75 4.58 4.78 2k72A17 CYS 10 HB2 -0.09 -0.05 0.16 -0.04 2.97 2.94 2k72A17 CYS 10 HB3 0.03 0.01 0.05 -0.04 2.97 3.03 2k72A17 THR 11 H -0.21 0.24 0.16 -0.55 8.28 7.92 2k72A17 THR 11 HA -0.06 0.07 0.36 -0.75 4.39 4.01 2k72A17 THR 11 HB -0.21 -0.01 0.14 -0.04 4.32 4.20 2k72A17 THR 11 HG23 -0.07 0.03 -0.04 -0.04 1.22 1.10 2k72A17 SER 12 H -0.34 0.06 -0.35 -0.55 8.46 7.28 2k72A17 SER 12 HA -0.12 0.11 0.32 -0.75 4.49 4.04 2k72A17 SER 12 HB2 -0.44 -0.06 0.03 -0.04 3.95 3.43 2k72A17 SER 12 HB3 -0.45 0.06 -0.12 -0.04 3.93 3.37 2k72A17 TRP 13 H -0.17 0.18 -0.55 -0.55 7.97 6.88 2k72A17 TRP 13 HA -0.09 0.09 0.43 -0.75 4.62 4.29 2k72A17 TRP 13 HB2 -0.30 0.23 0.24 -0.04 3.23 3.36 2k72A17 TRP 13 HB3 -0.41 -0.15 0.00 -0.04 3.23 2.64 2k72A17 TRP 13 HD1 -0.26 0.00 -0.02 -0.04 7.22 6.91 2k72A17 TRP 13 HE1 -0.22 0.01 -0.00 -0.04 10.20 9.95 2k72A17 TRP 13 HE3 -0.32 -0.12 0.08 -0.04 7.59 7.19 2k72A17 TRP 13 HZ2 -0.13 0.01 0.00 -0.04 7.44 7.28 2k72A17 TRP 13 HZ3 -0.12 -0.07 -0.15 -0.04 7.13 6.76 2k72A17 TRP 13 HH2 -0.09 0.00 -0.04 -0.04 7.19 7.03 2k72A17 ALA 14 H 0.15 0.57 -0.03 -0.55 8.40 8.54 2k72A17 ALA 14 HA 0.14 -0.23 0.34 -0.75 4.34 3.84 2k72A17 ALA 14 HB3 0.02 0.06 0.02 -0.04 1.41 1.47 2k72A17 ARG 15 H 0.07 0.36 -0.63 -0.55 8.46 7.70 2k72A17 ARG 15 HA 0.04 0.04 0.39 -0.75 4.34 4.06 2k72A17 ARG 15 HB2 0.01 0.02 0.09 -0.04 1.90 1.98 2k72A17 ARG 15 HB3 0.05 0.14 0.04 -0.04 1.80 1.99 2k72A17 ARG 15 HG2 0.03 0.00 0.15 -0.04 1.67 1.81 2k72A17 ARG 15 HG3 0.01 -0.03 0.05 -0.04 1.67 1.66 2k72A17 ARG 15 HD2 0.00 -0.03 0.01 -0.04 3.22 3.16 2k72A17 ARG 15 HD3 0.03 0.03 -0.04 -0.04 3.22 3.20 2k72A17 LYS 16 H 0.19 0.76 -0.27 -0.55 8.42 8.54 2k72A17 LYS 16 HA 0.09 0.17 0.75 -0.75 4.32 4.58 2k72A17 LYS 16 HB2 0.32 0.10 0.22 -0.04 1.87 2.47 2k72A17 LYS 16 HB3 0.25 -0.10 0.05 -0.04 1.79 1.95 2k72A17 LYS 16 HG2 0.11 0.02 0.10 -0.04 1.46 1.65 2k72A17 LYS 16 HG3 0.14 0.03 -0.02 -0.04 1.46 1.56 2k72A17 LYS 16 HD2 0.31 -0.02 0.01 -0.04 1.69 1.95 2k72A17 LYS 16 HD3 0.19 -0.03 0.03 -0.04 1.68 1.83 2k72A17 LYS 16 HE2 0.11 -0.01 0.01 -0.04 2.99 3.06 2k72A17 LYS 16 HE3 0.09 0.03 0.01 -0.04 2.99 3.08 2k72A17 GLY 17 H 0.13 0.41 -0.20 -0.55 8.43 8.22 2k72A17 GLY 17 HA2 0.06 0.10 0.31 -0.51 4.01 3.97 2k72A17 GLY 17 HA3 0.03 0.22 0.76 -0.51 4.01 4.51 2k72A17 PHE 18 H 0.29 0.37 -0.14 -0.55 8.34 8.31 2k72A17 PHE 18 HA -0.07 0.04 0.31 -0.75 4.62 4.14 2k72A17 PHE 18 HB2 0.09 0.14 -0.24 -0.04 3.15 3.10 2k72A17 PHE 18 HB3 0.04 0.01 -0.21 -0.04 3.06 2.86 2k72A17 PHE 18 HD2 -0.20 -0.01 -0.03 -0.04 7.28 7.01 2k72A17 PHE 18 HE2 -0.53 0.03 -0.00 -0.04 7.38 6.83 2k72A17 PHE 18 HZ -0.67 0.04 -0.00 -0.04 7.32 6.65 2k72A17 CYS 19 H 0.18 0.13 -0.38 -0.55 8.50 7.87 2k72A17 CYS 19 HA 0.42 0.06 0.40 -0.75 4.58 4.72 2k72A17 CYS 19 HB2 0.02 0.08 -0.02 -0.04 2.97 3.01 2k72A17 CYS 19 HB3 -0.16 0.12 0.15 -0.04 2.97 3.04 2k72A17 ASP 20 H 0.07 0.45 -0.65 -0.55 8.40 7.72 2k72A17 ASP 20 HA 0.07 0.24 0.90 -0.75 4.63 5.09 2k72A17 ASP 20 HB2 0.04 -0.08 -0.02 -0.04 2.71 2.61 2k72A17 ASP 20 HB3 0.01 -0.01 0.19 -0.04 2.70 2.85 2k72A17 VAL 21 H -0.04 0.49 0.25 -0.55 8.24 8.39 2k72A17 VAL 21 HA -0.06 0.16 0.62 -0.75 4.13 4.10 2k72A17 VAL 21 HB -0.07 0.03 0.12 -0.04 2.12 2.15 2k72A17 VAL 21 HG13 -0.21 0.07 -0.06 -0.04 0.97 0.73 2k72A17 VAL 21 HG23 -0.11 0.00 0.01 -0.04 0.95 0.82 2k72A17 ARG 22 H -0.18 0.14 0.08 -0.55 8.46 7.95 2k72A17 ARG 22 HA -0.21 0.19 0.74 -0.75 4.34 4.30 2k72A17 ARG 22 HB2 -0.89 -0.03 0.12 -0.04 1.90 1.06 2k72A17 ARG 22 HB3 -0.46 -0.05 0.09 -0.04 1.80 1.34 2k72A17 ARG 22 HG2 -1.10 -0.00 0.04 -0.04 1.67 0.56 2k72A17 ARG 22 HG3 -0.31 -0.06 0.13 -0.04 1.67 1.39 2k72A17 ARG 22 HD2 -0.30 0.03 -0.01 -0.04 3.22 2.89 2k72A17 ARG 22 HD3 -0.30 0.11 -0.12 -0.04 3.22 2.88 2k72A17 GLN 23 H 0.02 0.05 -0.61 -0.55 8.47 7.37 2k72A17 GLN 23 HA 0.37 -0.09 0.28 -0.75 4.36 4.18 2k72A17 GLN 23 HB2 0.32 0.04 -0.00 -0.04 2.15 2.46 2k72A17 GLN 23 HB3 0.17 0.03 -0.64 -0.04 2.02 1.54 2k72A17 GLN 23 HG2 -0.10 0.01 -0.48 -0.04 2.40 1.78 2k72A17 GLN 23 HG3 -0.00 0.03 -0.13 -0.04 2.39 2.24 2k72A17 GLN 23 HE21 0.01 -0.09 0.01 -0.04 6.97 6.85 2k72A17 GLN 23 HE22 -0.01 0.01 0.09 -0.04 7.69 7.75 2k72A17 ARG 24 H -0.08 0.10 -0.88 -0.55 8.46 7.04 2k72A17 ARG 24 HA -0.17 0.07 0.34 -0.75 4.34 3.82 2k72A17 ARG 24 HB2 -0.09 -0.00 -0.02 -0.04 1.90 1.75 2k72A17 ARG 24 HB3 -0.08 0.00 0.05 -0.04 1.80 1.73 2k72A17 ARG 24 HG2 -0.09 0.01 -0.06 -0.04 1.67 1.50 2k72A17 ARG 24 HG3 -0.08 0.04 -0.08 -0.04 1.67 1.51 2k72A17 ARG 24 HD2 -0.06 -0.02 0.00 -0.04 3.22 3.10 2k72A17 ARG 24 HD3 -0.05 0.01 -0.01 -0.04 3.22 3.13 2k72A17 LEU 25 H -0.06 1.02 -0.19 -0.55 8.37 8.60 2k72A17 LEU 25 HA -0.04 0.18 0.76 -0.75 4.35 4.50 2k72A17 LEU 25 HB2 -0.06 0.03 0.06 -0.04 1.64 1.61 2k72A17 LEU 25 HB3 -0.00 -0.10 0.20 -0.04 1.64 1.70 2k72A17 LEU 25 HG -0.01 -0.02 -0.07 -0.04 1.64 1.49 2k72A17 LEU 25 HD13 -0.04 0.01 -0.01 -0.04 0.93 0.85 2k72A17 LEU 25 HD23 -0.07 -0.02 -0.08 -0.04 0.89 0.68 2k72A17 MET 26 H 0.11 0.26 -0.00 -0.55 8.47 8.30 2k72A17 MET 26 HA 0.17 -0.05 0.24 -0.75 4.52 4.12 2k72A17 MET 26 HB2 0.43 0.11 -0.11 -0.04 2.15 2.54 2k72A17 MET 26 HB3 0.50 0.05 -0.22 -0.04 2.03 2.32 2k72A17 MET 26 HG2 0.00 0.00 -0.01 -0.04 2.63 2.59 2k72A17 MET 26 HG3 0.36 -0.03 -0.15 -0.04 2.56 2.70 2k72A17 MET 26 HE3 0.26 -0.04 -0.09 -0.04 2.10 2.18 2k72A17 LYS 27 H -0.09 0.25 -0.98 -0.55 8.42 7.05 2k72A17 LYS 27 HA -0.12 -0.07 0.24 -0.75 4.32 3.61 2k72A17 LYS 27 HB2 -0.47 0.28 -0.01 -0.04 1.87 1.62 2k72A17 LYS 27 HB3 -0.15 0.04 -0.06 -0.04 1.79 1.58 2k72A17 LYS 27 HG2 -0.19 0.01 -0.05 -0.04 1.46 1.19 2k72A17 LYS 27 HG3 -0.15 -0.06 -0.04 -0.04 1.46 1.17 2k72A17 LYS 27 HD2 -0.43 -0.01 0.01 -0.04 1.69 1.23 2k72A17 LYS 27 HD3 -1.44 0.04 0.01 -0.04 1.68 0.24 2k72A17 LYS 27 HE2 -0.34 0.02 -0.06 -0.04 2.99 2.57 2k72A17 LYS 27 HE3 -0.19 -0.02 -0.02 -0.04 2.99 2.72 2k72A17 ARG 28 H 0.02 0.47 -0.20 -0.55 8.46 8.19 2k72A17 ARG 28 HA 0.05 0.15 0.79 -0.75 4.34 4.58 2k72A17 ARG 28 HB2 0.02 0.02 0.10 -0.04 1.90 2.00 2k72A17 ARG 28 HB3 0.00 0.00 0.02 -0.04 1.80 1.79 2k72A17 ARG 28 HG2 0.01 0.05 0.03 -0.04 1.67 1.71 2k72A17 ARG 28 HG3 0.05 -0.05 -0.17 -0.04 1.67 1.46 2k72A17 ARG 28 HD2 0.03 -0.05 -0.11 -0.04 3.22 3.05 2k72A17 ARG 28 HD3 0.03 0.03 -0.09 -0.04 3.22 3.15 2k72A17 LEU 29 H 0.11 0.16 -0.11 -0.55 8.37 7.99 2k72A17 LEU 29 HA 0.10 0.25 0.98 -0.75 4.35 4.93 2k72A17 LEU 29 HB2 0.19 -0.09 0.02 -0.04 1.64 1.73 2k72A17 LEU 29 HB3 0.11 0.09 -0.05 -0.04 1.64 1.74 2k72A17 LEU 29 HG 0.17 -0.04 0.05 -0.04 1.64 1.78 2k72A17 LEU 29 HD13 0.20 -0.02 -0.13 -0.04 0.93 0.94 2k72A17 LEU 29 HD23 0.05 -0.01 -0.29 -0.04 0.89 0.60 2k72A17 CYS 30 H 0.20 0.81 0.04 -0.55 8.50 9.00 2k72A17 CYS 30 HA 0.12 0.03 0.58 -0.75 4.58 4.56 2k72A17 CYS 30 HB2 0.35 -0.00 -0.10 -0.04 2.97 3.17 2k72A17 CYS 30 HB3 0.19 -0.15 0.17 -0.04 2.97 3.14 2k72A17 PRO 31 HA 0.31 0.06 0.34 -0.51 4.44 4.65 2k72A17 PRO 31 HB2 0.19 -0.06 -0.19 -0.04 2.28 2.18 2k72A17 PRO 31 HB3 0.37 0.29 0.05 -0.04 2.02 2.68 2k72A17 PRO 31 HG2 0.11 -0.05 -0.27 -0.04 2.03 1.78 2k72A17 PRO 31 HG3 0.13 0.29 -0.08 -0.04 2.03 2.33 2k72A17 PRO 31 HD2 0.11 -0.01 -0.49 -0.04 3.68 3.25 2k72A17 PRO 31 HD3 0.15 0.19 -0.42 -0.04 3.65 3.53 2k72A17 ARG 32 H 0.07 0.15 -0.25 -0.55 8.46 7.87 2k72A17 ARG 32 HA 0.02 0.11 0.27 -0.75 4.34 3.98 2k72A17 ARG 32 HB2 0.03 -0.10 0.02 -0.04 1.90 1.81 2k72A17 ARG 32 HB3 0.02 0.08 -0.03 -0.04 1.80 1.82 2k72A17 ARG 32 HG2 0.04 0.07 0.02 -0.04 1.67 1.75 2k72A17 ARG 32 HG3 0.05 -0.15 0.08 -0.04 1.67 1.60 2k72A17 ARG 32 HD2 0.03 0.03 0.05 -0.04 3.22 3.30 2k72A17 ARG 32 HD3 0.02 0.01 0.02 -0.04 3.22 3.24 2k72A17 SER 33 H -0.02 0.06 -0.57 -0.55 8.46 7.39 2k72A17 SER 33 HA -0.05 0.18 0.55 -0.75 4.49 4.42 2k72A17 SER 33 HB2 -0.02 0.03 -0.06 -0.04 3.95 3.86 2k72A17 SER 33 HB3 -0.04 0.04 -0.10 -0.04 3.93 3.79 2k72A17 CYS 34 H -0.22 0.15 -0.04 -0.55 8.50 7.84 2k72A17 CYS 34 HA -0.34 0.06 0.36 -0.75 4.58 3.91 2k72A17 CYS 34 HB2 -2.22 -0.05 0.03 -0.04 2.97 0.69 2k72A17 CYS 34 HB3 -1.86 0.10 0.12 -0.04 2.97 1.29 2k72A17 ASP 35 H -0.22 0.19 -0.95 -0.55 8.40 6.87 2k72A17 ASP 35 HA -0.06 0.00 0.21 -0.75 4.63 4.03 2k72A17 ASP 35 HB2 -0.11 0.02 -0.68 -0.04 2.71 1.89 2k72A17 ASP 35 HB3 -0.06 0.06 0.19 -0.04 2.70 2.85 2k72A17 PHE 36 H -0.32 0.07 -0.42 -0.55 8.34 7.13 2k72A17 PHE 36 HA 0.02 0.11 0.25 -0.75 4.62 4.25 2k72A17 PHE 36 HB2 0.03 -0.12 0.01 -0.04 3.15 3.03 2k72A17 PHE 36 HB3 0.03 0.06 0.03 -0.04 3.06 3.14 2k72A17 PHE 36 HD2 0.04 0.04 -0.17 -0.04 7.28 7.14 2k72A17 PHE 36 HE2 0.05 -0.03 -0.11 -0.04 7.38 7.24 2k72A17 PHE 36 HZ 0.04 -0.11 0.10 -0.04 7.32 7.31 2k72A17 CYS 37 H 0.09 -0.06 -0.95 -0.55 8.50 7.04 2k72A17 CYS 37 HA 0.08 0.24 0.66 -0.75 4.58 4.82 2k72A17 CYS 37 HB2 0.10 -0.09 -0.27 -0.04 2.97 2.67 2k72A17 CYS 37 HB3 0.06 0.01 -0.07 -0.04 2.97 2.93