============================================================================= 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 3.623 13.987 0.445 -99.200 -91.000 PHE 8 1.000 -12.123 -5.036 -4.696 -99.200 -91.000 TRP 13 1.040 -3.093 -9.096 -3.376 -99.200 -91.000 TRP6 13 1.020 -3.415 -7.147 -4.733 -99.200 -91.000 PHE 18 1.000 0.388 -9.795 -3.777 -99.200 -91.000 PHE 36 1.000 4.971 -1.959 0.604 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k72A4 TYR 1 HA 0.02 -0.04 0.15 -0.75 4.56 3.93 2k72A4 TYR 1 HB2 0.02 0.03 0.06 -0.04 3.06 3.14 2k72A4 TYR 1 HB3 0.02 -0.17 0.07 -0.04 2.98 2.86 2k72A4 TYR 1 HD2 0.02 -0.08 0.08 -0.04 7.15 7.12 2k72A4 TYR 1 HE2 0.01 0.01 0.03 -0.04 6.85 6.86 2k72A4 GLY 2 H 0.36 0.06 0.09 -0.55 8.43 8.40 2k72A4 GLY 2 HA2 0.07 0.08 0.38 -0.51 4.01 4.03 2k72A4 GLY 2 HA3 0.11 -0.04 0.31 -0.51 4.01 3.88 2k72A4 CYS 3 H 0.15 -0.07 -0.33 -0.55 8.50 7.70 2k72A4 CYS 3 HA 0.07 0.02 0.42 -0.75 4.58 4.34 2k72A4 CYS 3 HB2 0.07 -0.12 0.08 -0.04 2.97 2.97 2k72A4 CYS 3 HB3 0.08 0.08 0.01 -0.04 2.97 3.11 2k72A4 LEU 4 H 0.07 0.28 0.28 -0.55 8.37 8.46 2k72A4 LEU 4 HA 0.06 -0.08 0.52 -0.75 4.35 4.10 2k72A4 LEU 4 HB2 0.05 0.07 0.04 -0.04 1.64 1.76 2k72A4 LEU 4 HB3 0.06 0.13 -0.30 -0.04 1.64 1.48 2k72A4 LEU 4 HG 0.05 0.12 -0.32 -0.04 1.64 1.45 2k72A4 LEU 4 HD13 0.04 -0.03 0.08 -0.04 0.93 0.98 2k72A4 LEU 4 HD23 0.03 -0.03 -0.02 -0.04 0.89 0.84 2k72A4 ASP 5 H 0.06 0.00 0.11 -0.55 8.40 8.03 2k72A4 ASP 5 HA 0.09 0.00 0.00 -0.75 4.63 3.97 2k72A4 ASP 5 HB2 0.07 0.06 0.23 -0.04 2.71 3.03 2k72A4 ASP 5 HB3 0.07 -0.27 0.06 -0.04 2.70 2.52 2k72A4 ARG 6 H 0.09 0.39 0.38 -0.55 8.46 8.76 2k72A4 ARG 6 HA 0.06 0.23 0.88 -0.75 4.34 4.76 2k72A4 ARG 6 HB2 0.06 -0.03 0.20 -0.04 1.90 2.10 2k72A4 ARG 6 HB3 0.06 0.13 -0.04 -0.04 1.80 1.91 2k72A4 ARG 6 HG2 0.09 -0.08 0.22 -0.04 1.67 1.86 2k72A4 ARG 6 HG3 0.09 -0.04 -0.10 -0.04 1.67 1.58 2k72A4 ARG 6 HD2 0.06 0.08 -0.00 -0.04 3.22 3.32 2k72A4 ARG 6 HD3 0.08 -0.06 0.02 -0.04 3.22 3.21 2k72A4 ILE 7 H 0.07 0.09 0.14 -0.55 8.25 8.00 2k72A4 ILE 7 HA 0.16 0.26 0.79 -0.75 4.18 4.63 2k72A4 ILE 7 HB -0.04 -0.03 0.14 -0.04 1.89 1.92 2k72A4 ILE 7 HG12 0.01 0.07 0.02 -0.04 1.49 1.55 2k72A4 ILE 7 HG13 -0.29 -0.32 -0.05 -0.04 1.21 0.51 2k72A4 ILE 7 HG23 0.10 0.12 -0.31 -0.04 0.93 0.80 2k72A4 ILE 7 HD13 0.20 0.03 -0.10 -0.04 0.88 0.97 2k72A4 PHE 8 H -0.26 0.19 0.05 -0.55 8.34 7.77 2k72A4 PHE 8 HA -0.10 0.18 0.84 -0.75 4.62 4.79 2k72A4 PHE 8 HB2 -0.09 0.02 0.18 -0.04 3.15 3.21 2k72A4 PHE 8 HB3 -0.07 0.09 -0.16 -0.04 3.06 2.89 2k72A4 PHE 8 HD2 -0.09 -0.03 0.08 -0.04 7.28 7.20 2k72A4 PHE 8 HE2 -0.07 0.03 0.02 -0.04 7.38 7.32 2k72A4 PHE 8 HZ -0.06 0.03 0.00 -0.04 7.32 7.25 2k72A4 VAL 9 H -0.44 0.15 -0.04 -0.55 8.24 7.36 2k72A4 VAL 9 HA -0.66 0.17 0.71 -0.75 4.13 3.59 2k72A4 VAL 9 HB -1.19 0.06 -0.29 -0.04 2.12 0.66 2k72A4 VAL 9 HG13 -2.34 0.01 -0.08 -0.04 0.97 -1.48 2k72A4 VAL 9 HG23 -1.18 0.01 0.09 -0.04 0.95 -0.17 2k72A4 CYS 10 H -0.27 0.19 0.07 -0.55 8.50 7.93 2k72A4 CYS 10 HA 0.13 0.17 0.57 -0.75 4.58 4.69 2k72A4 CYS 10 HB2 -0.02 0.08 -0.06 -0.04 2.97 2.92 2k72A4 CYS 10 HB3 0.10 0.13 0.11 -0.04 2.97 3.27 2k72A4 THR 11 H -0.20 0.04 -0.16 -0.55 8.28 7.41 2k72A4 THR 11 HA -0.05 0.18 0.52 -0.75 4.39 4.29 2k72A4 THR 11 HB -0.12 -0.03 0.06 -0.04 4.32 4.19 2k72A4 THR 11 HG23 -0.05 0.03 -0.07 -0.04 1.22 1.10 2k72A4 SER 12 H -0.30 0.04 -0.17 -0.55 8.46 7.48 2k72A4 SER 12 HA -0.11 0.11 0.31 -0.75 4.49 4.04 2k72A4 SER 12 HB2 -0.27 0.01 0.09 -0.04 3.95 3.74 2k72A4 SER 12 HB3 -0.61 0.03 0.03 -0.04 3.93 3.34 2k72A4 TRP 13 H -0.25 0.09 -0.69 -0.55 7.97 6.58 2k72A4 TRP 13 HA -0.36 0.15 0.42 -0.75 4.62 4.08 2k72A4 TRP 13 HB2 -0.30 0.05 0.08 -0.04 3.23 3.01 2k72A4 TRP 13 HB3 -0.57 -0.09 -0.08 -0.04 3.23 2.44 2k72A4 TRP 13 HD1 -0.69 0.05 -0.13 -0.04 7.22 6.41 2k72A4 TRP 13 HE1 -0.37 0.02 -0.05 -0.04 10.20 9.76 2k72A4 TRP 13 HE3 -0.17 -0.07 -0.07 -0.04 7.59 7.25 2k72A4 TRP 13 HZ2 -0.15 0.02 -0.04 -0.04 7.44 7.23 2k72A4 TRP 13 HZ3 -0.05 -0.03 -0.20 -0.04 7.13 6.81 2k72A4 TRP 13 HH2 -0.08 0.01 -0.08 -0.04 7.19 6.99 2k72A4 ALA 14 H 0.14 0.41 -0.13 -0.55 8.40 8.28 2k72A4 ALA 14 HA 0.16 -0.18 0.37 -0.75 4.34 3.93 2k72A4 ALA 14 HB3 0.03 0.09 0.17 -0.04 1.41 1.67 2k72A4 ARG 15 H 0.05 0.38 -0.27 -0.55 8.46 8.07 2k72A4 ARG 15 HA 0.05 0.04 0.42 -0.75 4.34 4.10 2k72A4 ARG 15 HB2 0.03 -0.01 0.11 -0.04 1.90 1.99 2k72A4 ARG 15 HB3 0.02 -0.01 0.08 -0.04 1.80 1.85 2k72A4 ARG 15 HG2 -0.00 0.00 -0.01 -0.04 1.67 1.62 2k72A4 ARG 15 HG3 0.05 0.18 -0.28 -0.04 1.67 1.58 2k72A4 ARG 15 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.13 2k72A4 ARG 15 HD3 0.03 -0.01 -0.11 -0.04 3.22 3.08 2k72A4 LYS 16 H 0.15 0.54 -0.84 -0.55 8.42 7.72 2k72A4 LYS 16 HA 0.11 0.14 0.74 -0.75 4.32 4.56 2k72A4 LYS 16 HB2 0.17 0.25 0.18 -0.04 1.87 2.43 2k72A4 LYS 16 HB3 0.36 -0.11 0.10 -0.04 1.79 2.10 2k72A4 LYS 16 HG2 0.14 -0.00 0.13 -0.04 1.46 1.69 2k72A4 LYS 16 HG3 0.12 0.00 0.02 -0.04 1.46 1.56 2k72A4 LYS 16 HD2 0.29 -0.04 -0.00 -0.04 1.69 1.90 2k72A4 LYS 16 HD3 0.25 -0.02 0.03 -0.04 1.68 1.90 2k72A4 LYS 16 HE2 0.10 0.02 0.01 -0.04 2.99 3.08 2k72A4 LYS 16 HE3 0.14 -0.02 -0.02 -0.04 2.99 3.04 2k72A4 GLY 17 H 0.13 0.36 -0.29 -0.55 8.43 8.07 2k72A4 GLY 17 HA2 0.09 -0.00 0.34 -0.51 4.01 3.92 2k72A4 GLY 17 HA3 0.07 0.09 0.44 -0.51 4.01 4.10 2k72A4 PHE 18 H 0.28 0.30 -0.06 -0.55 8.34 8.31 2k72A4 PHE 18 HA -0.04 0.16 0.74 -0.75 4.62 4.72 2k72A4 PHE 18 HB2 0.15 0.29 -0.35 -0.04 3.15 3.19 2k72A4 PHE 18 HB3 0.11 -0.02 -0.28 -0.04 3.06 2.83 2k72A4 PHE 18 HD2 -0.17 0.07 -0.16 -0.04 7.28 6.98 2k72A4 PHE 18 HE2 -0.71 0.03 -0.03 -0.04 7.38 6.62 2k72A4 PHE 18 HZ -0.74 0.03 -0.02 -0.04 7.32 6.55 2k72A4 CYS 19 H 0.22 0.18 0.03 -0.55 8.50 8.38 2k72A4 CYS 19 HA 0.52 0.06 0.38 -0.75 4.58 4.78 2k72A4 CYS 19 HB2 0.11 0.05 0.06 -0.04 2.97 3.15 2k72A4 CYS 19 HB3 0.10 0.11 0.15 -0.04 2.97 3.28 2k72A4 ASP 20 H 0.08 -0.09 -0.89 -0.55 8.40 6.95 2k72A4 ASP 20 HA 0.06 0.28 0.86 -0.75 4.63 5.07 2k72A4 ASP 20 HB2 0.02 0.06 -0.02 -0.04 2.71 2.73 2k72A4 ASP 20 HB3 0.06 0.01 -0.13 -0.04 2.70 2.60 2k72A4 VAL 21 H -0.07 -0.01 -0.02 -0.55 8.24 7.58 2k72A4 VAL 21 HA -0.10 0.26 0.91 -0.75 4.13 4.45 2k72A4 VAL 21 HB -0.16 0.01 0.06 -0.04 2.12 1.99 2k72A4 VAL 21 HG13 -0.06 0.04 -0.09 -0.04 0.97 0.81 2k72A4 VAL 21 HG23 -0.18 -0.06 0.20 -0.04 0.95 0.87 2k72A4 ARG 22 H -0.28 0.13 0.23 -0.55 8.46 7.99 2k72A4 ARG 22 HA -0.35 0.19 0.77 -0.75 4.34 4.19 2k72A4 ARG 22 HB2 -1.34 0.02 0.24 -0.04 1.90 0.78 2k72A4 ARG 22 HB3 -0.86 -0.08 0.06 -0.04 1.80 0.88 2k72A4 ARG 22 HG2 -1.94 0.03 0.03 -0.04 1.67 -0.24 2k72A4 ARG 22 HG3 -0.59 -0.06 0.11 -0.04 1.67 1.08 2k72A4 ARG 22 HD2 -0.37 0.03 -0.01 -0.04 3.22 2.84 2k72A4 ARG 22 HD3 -0.52 -0.07 -0.27 -0.04 3.22 2.32 2k72A4 GLN 23 H -0.08 0.12 -0.39 -0.55 8.47 7.57 2k72A4 GLN 23 HA 0.17 -0.06 0.25 -0.75 4.36 3.97 2k72A4 GLN 23 HB2 -0.81 0.03 -0.06 -0.04 2.15 1.27 2k72A4 GLN 23 HB3 -0.02 0.15 -0.19 -0.04 2.02 1.92 2k72A4 GLN 23 HG2 -0.12 0.18 -0.35 -0.04 2.40 2.07 2k72A4 GLN 23 HG3 -0.16 -0.25 -0.36 -0.04 2.39 1.58 2k72A4 GLN 23 HE21 -0.12 0.07 -0.09 -0.04 6.97 6.78 2k72A4 GLN 23 HE22 -0.14 -0.00 -0.09 -0.04 7.69 7.42 2k72A4 ARG 24 H -0.15 0.10 -0.94 -0.55 8.46 6.91 2k72A4 ARG 24 HA -0.13 0.06 0.26 -0.75 4.34 3.78 2k72A4 ARG 24 HB2 -0.11 0.05 0.03 -0.04 1.90 1.82 2k72A4 ARG 24 HB3 -0.13 -0.02 0.05 -0.04 1.80 1.66 2k72A4 ARG 24 HG2 -0.07 0.01 -0.22 -0.04 1.67 1.35 2k72A4 ARG 24 HG3 -0.08 0.01 -0.03 -0.04 1.67 1.54 2k72A4 ARG 24 HD2 -0.10 0.01 -0.02 -0.04 3.22 3.07 2k72A4 ARG 24 HD3 -0.08 -0.03 -0.18 -0.04 3.22 2.89 2k72A4 LEU 25 H -0.09 0.43 -0.07 -0.55 8.37 8.09 2k72A4 LEU 25 HA -0.01 0.14 0.62 -0.75 4.35 4.35 2k72A4 LEU 25 HB2 -0.03 -0.00 0.05 -0.04 1.64 1.61 2k72A4 LEU 25 HB3 -0.09 0.02 0.08 -0.04 1.64 1.61 2k72A4 LEU 25 HG -0.05 -0.03 0.02 -0.04 1.64 1.55 2k72A4 LEU 25 HD13 -0.04 -0.04 -0.34 -0.04 0.93 0.47 2k72A4 LEU 25 HD23 -0.24 0.00 -0.01 -0.04 0.89 0.61 2k72A4 MET 26 H 0.06 0.37 -0.16 -0.55 8.47 8.20 2k72A4 MET 26 HA 0.26 -0.04 0.21 -0.75 4.52 4.20 2k72A4 MET 26 HB2 0.36 0.02 -0.06 -0.04 2.15 2.43 2k72A4 MET 26 HB3 0.58 0.05 -0.18 -0.04 2.03 2.44 2k72A4 MET 26 HG2 0.32 -0.04 -0.11 -0.04 2.63 2.76 2k72A4 MET 26 HG3 0.49 -0.02 -0.27 -0.04 2.56 2.72 2k72A4 MET 26 HE3 0.35 -0.03 -0.17 -0.04 2.10 2.21 2k72A4 LYS 27 H 0.08 0.69 -0.20 -0.55 8.42 8.43 2k72A4 LYS 27 HA 0.43 -0.10 0.22 -0.75 4.32 4.12 2k72A4 LYS 27 HB2 -0.43 -0.03 0.04 -0.04 1.87 1.41 2k72A4 LYS 27 HB3 -0.10 0.16 -0.05 -0.04 1.79 1.77 2k72A4 LYS 27 HG2 -0.01 0.01 -0.26 -0.04 1.46 1.17 2k72A4 LYS 27 HG3 0.03 -0.03 0.00 -0.04 1.46 1.42 2k72A4 LYS 27 HD2 -0.07 -0.01 -0.04 -0.04 1.69 1.52 2k72A4 LYS 27 HD3 -0.20 -0.00 -0.03 -0.04 1.68 1.41 2k72A4 LYS 27 HE2 -0.20 0.08 -0.08 -0.04 2.99 2.75 2k72A4 LYS 27 HE3 -0.08 0.00 -0.06 -0.04 2.99 2.81 2k72A4 ARG 28 H 0.09 0.18 -1.10 -0.55 8.46 7.09 2k72A4 ARG 28 HA 0.07 0.16 0.74 -0.75 4.34 4.55 2k72A4 ARG 28 HB2 0.04 0.10 0.13 -0.04 1.90 2.14 2k72A4 ARG 28 HB3 0.05 -0.04 0.07 -0.04 1.80 1.85 2k72A4 ARG 28 HG2 0.03 0.04 -0.10 -0.04 1.67 1.59 2k72A4 ARG 28 HG3 0.01 0.02 -0.02 -0.04 1.67 1.65 2k72A4 ARG 28 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 2k72A4 ARG 28 HD3 0.03 -0.03 -0.01 -0.04 3.22 3.17 2k72A4 LEU 29 H 0.10 0.34 0.16 -0.55 8.37 8.43 2k72A4 LEU 29 HA 0.10 0.23 0.64 -0.75 4.35 4.57 2k72A4 LEU 29 HB2 0.14 -0.15 0.14 -0.04 1.64 1.74 2k72A4 LEU 29 HB3 0.10 0.07 0.10 -0.04 1.64 1.87 2k72A4 LEU 29 HG 0.17 0.11 -0.02 -0.04 1.64 1.86 2k72A4 LEU 29 HD13 0.25 -0.03 -0.11 -0.04 0.93 1.00 2k72A4 LEU 29 HD23 0.07 0.01 0.08 -0.04 0.89 1.01 2k72A4 CYS 30 H 0.17 0.55 -0.39 -0.55 8.50 8.29 2k72A4 CYS 30 HA 0.12 -0.02 0.57 -0.75 4.58 4.50 2k72A4 CYS 30 HB2 0.36 0.02 -0.24 -0.04 2.97 3.07 2k72A4 CYS 30 HB3 0.31 -0.09 0.19 -0.04 2.97 3.34 2k72A4 PRO 31 HA 0.24 0.02 0.27 -0.51 4.44 4.46 2k72A4 PRO 31 HB2 0.14 0.00 -0.16 -0.04 2.28 2.23 2k72A4 PRO 31 HB3 0.25 0.16 0.00 -0.04 2.02 2.39 2k72A4 PRO 31 HG2 0.09 0.02 -0.24 -0.04 2.03 1.86 2k72A4 PRO 31 HG3 0.11 0.30 -0.17 -0.04 2.03 2.23 2k72A4 PRO 31 HD2 0.10 -0.07 -0.25 -0.04 3.68 3.42 2k72A4 PRO 31 HD3 0.13 0.18 -0.55 -0.04 3.65 3.38 2k72A4 ARG 32 H 0.05 0.17 -0.20 -0.55 8.46 7.93 2k72A4 ARG 32 HA -0.00 0.16 0.33 -0.75 4.34 4.07 2k72A4 ARG 32 HB2 0.01 0.07 0.08 -0.04 1.90 2.01 2k72A4 ARG 32 HB3 0.03 0.07 0.09 -0.04 1.80 1.96 2k72A4 ARG 32 HG2 0.03 0.05 0.00 -0.04 1.67 1.71 2k72A4 ARG 32 HG3 0.03 -0.18 -0.12 -0.04 1.67 1.37 2k72A4 ARG 32 HD2 -0.01 -0.07 -0.47 -0.04 3.22 2.64 2k72A4 ARG 32 HD3 -0.01 0.08 -0.30 -0.04 3.22 2.96 2k72A4 SER 33 H -0.04 0.11 -0.92 -0.55 8.46 7.06 2k72A4 SER 33 HA -0.05 0.18 0.66 -0.75 4.49 4.52 2k72A4 SER 33 HB2 0.02 0.03 -0.00 -0.04 3.95 3.96 2k72A4 SER 33 HB3 -0.00 0.04 -0.04 -0.04 3.93 3.89 2k72A4 CYS 34 H -0.36 0.20 -0.08 -0.55 8.50 7.70 2k72A4 CYS 34 HA -0.33 0.22 0.84 -0.75 4.58 4.56 2k72A4 CYS 34 HB2 -3.62 -0.01 0.05 -0.04 2.97 -0.65 2k72A4 CYS 34 HB3 -1.14 0.07 0.17 -0.04 2.97 2.03 2k72A4 ASP 35 H -0.21 0.15 -0.25 -0.55 8.40 7.54 2k72A4 ASP 35 HA -0.05 0.02 0.25 -0.75 4.63 4.10 2k72A4 ASP 35 HB2 -0.06 -0.02 -0.18 -0.04 2.71 2.42 2k72A4 ASP 35 HB3 -0.06 0.26 -0.23 -0.04 2.70 2.63 2k72A4 PHE 36 H -0.24 0.10 -0.40 -0.55 8.34 7.24 2k72A4 PHE 36 HA 0.01 0.10 0.34 -0.75 4.62 4.32 2k72A4 PHE 36 HB2 0.03 -0.07 0.04 -0.04 3.15 3.11 2k72A4 PHE 36 HB3 0.02 0.04 0.03 -0.04 3.06 3.10 2k72A4 PHE 36 HD2 0.03 0.04 -0.20 -0.04 7.28 7.11 2k72A4 PHE 36 HE2 0.04 -0.02 0.00 -0.04 7.38 7.37 2k72A4 PHE 36 HZ 0.04 -0.04 0.17 -0.04 7.32 7.44 2k72A4 CYS 37 H 0.10 0.04 -0.58 -0.55 8.50 7.52 2k72A4 CYS 37 HA 0.05 0.14 0.17 -0.75 4.58 4.19 2k72A4 CYS 37 HB2 0.03 -0.03 0.02 -0.04 2.97 2.96 2k72A4 CYS 37 HB3 0.07 0.28 -0.16 -0.04 2.97 3.12