============================================================================= 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 -4.897 16.250 -4.000 -99.200 -91.000 PHE 8 1.000 -12.554 -4.368 -4.227 -99.200 -91.000 TRP 13 1.040 -3.581 -8.825 -3.524 -99.200 -91.000 TRP6 13 1.020 -3.827 -6.794 -4.773 -99.200 -91.000 PHE 18 1.000 -0.053 -9.422 -4.368 -99.200 -91.000 PHE 36 1.000 4.322 -1.618 0.442 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k72A19 TYR 1 HA 0.02 -0.04 0.11 -0.75 4.56 3.90 2k72A19 TYR 1 HB2 0.01 -0.02 0.10 -0.04 3.06 3.11 2k72A19 TYR 1 HB3 0.01 0.01 0.10 -0.04 2.98 3.06 2k72A19 TYR 1 HD2 0.01 0.01 0.01 -0.04 7.15 7.14 2k72A19 TYR 1 HE2 0.01 -0.00 0.00 -0.04 6.85 6.82 2k72A19 GLY 2 H 0.05 0.09 -0.10 -0.55 8.43 7.92 2k72A19 GLY 2 HA2 0.07 0.19 0.82 -0.51 4.01 4.58 2k72A19 GLY 2 HA3 0.05 -0.06 0.34 -0.51 4.01 3.83 2k72A19 CYS 3 H 0.04 0.15 0.13 -0.55 8.50 8.27 2k72A19 CYS 3 HA 0.06 0.20 0.88 -0.75 4.58 4.97 2k72A19 CYS 3 HB2 0.05 -0.05 0.10 -0.04 2.97 3.02 2k72A19 CYS 3 HB3 0.06 0.01 -0.09 -0.04 2.97 2.91 2k72A19 LEU 4 H 0.06 0.32 0.13 -0.55 8.37 8.34 2k72A19 LEU 4 HA 0.04 0.04 0.62 -0.75 4.35 4.30 2k72A19 LEU 4 HB2 0.03 0.01 0.04 -0.04 1.64 1.68 2k72A19 LEU 4 HB3 0.03 0.04 -0.32 -0.04 1.64 1.35 2k72A19 LEU 4 HG 0.06 0.02 -0.01 -0.04 1.64 1.66 2k72A19 LEU 4 HD13 0.05 0.04 -0.07 -0.04 0.93 0.91 2k72A19 LEU 4 HD23 0.06 0.00 -0.25 -0.04 0.89 0.66 2k72A19 ASP 5 H 0.05 0.07 0.10 -0.55 8.40 8.07 2k72A19 ASP 5 HA 0.11 0.14 0.17 -0.75 4.63 4.30 2k72A19 ASP 5 HB2 0.10 -0.02 0.36 -0.04 2.71 3.10 2k72A19 ASP 5 HB3 0.08 -0.22 0.14 -0.04 2.70 2.66 2k72A19 ARG 6 H 0.11 0.26 0.37 -0.55 8.46 8.64 2k72A19 ARG 6 HA 0.07 0.22 0.84 -0.75 4.34 4.71 2k72A19 ARG 6 HB2 0.10 -0.05 0.08 -0.04 1.90 1.99 2k72A19 ARG 6 HB3 0.07 -0.00 0.16 -0.04 1.80 1.99 2k72A19 ARG 6 HG2 0.08 0.25 -0.83 -0.04 1.67 1.12 2k72A19 ARG 6 HG3 0.09 -0.01 -0.03 -0.04 1.67 1.68 2k72A19 ARG 6 HD2 0.06 -0.05 0.02 -0.04 3.22 3.21 2k72A19 ARG 6 HD3 0.06 0.05 -0.03 -0.04 3.22 3.26 2k72A19 ILE 7 H 0.07 0.04 0.27 -0.55 8.25 8.08 2k72A19 ILE 7 HA 0.06 0.29 0.85 -0.75 4.18 4.63 2k72A19 ILE 7 HB -0.40 -0.22 0.19 -0.04 1.89 1.42 2k72A19 ILE 7 HG12 0.27 0.10 -0.00 -0.04 1.49 1.82 2k72A19 ILE 7 HG13 0.12 -0.02 0.16 -0.04 1.21 1.43 2k72A19 ILE 7 HG23 0.04 0.05 -0.13 -0.04 0.93 0.84 2k72A19 ILE 7 HD13 -0.33 -0.02 -0.11 -0.04 0.88 0.38 2k72A19 PHE 8 H -0.80 0.21 0.18 -0.55 8.34 7.37 2k72A19 PHE 8 HA -0.12 0.23 0.90 -0.75 4.62 4.88 2k72A19 PHE 8 HB2 -0.10 0.04 0.18 -0.04 3.15 3.23 2k72A19 PHE 8 HB3 -0.07 0.09 -0.05 -0.04 3.06 2.99 2k72A19 PHE 8 HD2 -0.09 0.00 -0.04 -0.04 7.28 7.11 2k72A19 PHE 8 HE2 -0.07 0.04 -0.00 -0.04 7.38 7.31 2k72A19 PHE 8 HZ -0.05 0.04 0.00 -0.04 7.32 7.26 2k72A19 VAL 9 H -0.81 0.07 0.04 -0.55 8.24 6.99 2k72A19 VAL 9 HA -0.56 0.26 0.79 -0.75 4.13 3.87 2k72A19 VAL 9 HB -0.93 0.07 0.05 -0.04 2.12 1.27 2k72A19 VAL 9 HG13 -1.58 0.01 -0.02 -0.04 0.97 -0.66 2k72A19 VAL 9 HG23 -0.94 0.01 0.02 -0.04 0.95 0.01 2k72A19 CYS 10 H -0.66 0.10 -0.11 -0.55 8.50 7.29 2k72A19 CYS 10 HA -0.09 0.04 0.34 -0.75 4.58 4.12 2k72A19 CYS 10 HB2 -0.00 0.03 0.10 -0.04 2.97 3.06 2k72A19 CYS 10 HB3 0.00 0.10 -0.05 -0.04 2.97 2.98 2k72A19 THR 11 H -0.23 0.12 -0.71 -0.55 8.28 6.90 2k72A19 THR 11 HA -0.04 0.06 0.31 -0.75 4.39 3.97 2k72A19 THR 11 HB -0.13 0.02 0.05 -0.04 4.32 4.22 2k72A19 THR 11 HG23 -0.04 0.02 -0.10 -0.04 1.22 1.06 2k72A19 SER 12 H -0.29 0.35 -0.14 -0.55 8.46 7.82 2k72A19 SER 12 HA -0.06 0.10 0.44 -0.75 4.49 4.21 2k72A19 SER 12 HB2 -0.30 0.04 0.17 -0.04 3.95 3.82 2k72A19 SER 12 HB3 -0.17 -0.00 -0.04 -0.04 3.93 3.68 2k72A19 TRP 13 H -0.20 0.23 -0.42 -0.55 7.97 7.03 2k72A19 TRP 13 HA -0.37 0.09 0.44 -0.75 4.62 4.02 2k72A19 TRP 13 HB2 -0.13 0.12 0.32 -0.04 3.23 3.50 2k72A19 TRP 13 HB3 -0.11 -0.11 0.04 -0.04 3.23 3.00 2k72A19 TRP 13 HD1 -0.68 0.06 -0.16 -0.04 7.22 6.39 2k72A19 TRP 13 HE1 -0.45 0.05 -0.08 -0.04 10.20 9.68 2k72A19 TRP 13 HE3 0.04 -0.01 -0.00 -0.04 7.59 7.57 2k72A19 TRP 13 HZ2 -0.12 0.06 -0.06 -0.04 7.44 7.28 2k72A19 TRP 13 HZ3 0.04 0.04 -0.06 -0.04 7.13 7.11 2k72A19 TRP 13 HH2 -0.03 0.06 -0.05 -0.04 7.19 7.14 2k72A19 ALA 14 H 0.23 0.69 0.13 -0.55 8.40 8.90 2k72A19 ALA 14 HA 0.20 -0.20 0.40 -0.75 4.34 3.98 2k72A19 ALA 14 HB3 0.09 0.07 0.06 -0.04 1.41 1.59 2k72A19 ARG 15 H 0.08 0.27 -0.73 -0.55 8.46 7.53 2k72A19 ARG 15 HA 0.05 0.04 0.39 -0.75 4.34 4.07 2k72A19 ARG 15 HB2 0.02 0.11 0.13 -0.04 1.90 2.12 2k72A19 ARG 15 HB3 0.03 0.14 0.04 -0.04 1.80 1.97 2k72A19 ARG 15 HG2 0.02 -0.01 0.07 -0.04 1.67 1.71 2k72A19 ARG 15 HG3 0.03 -0.01 0.15 -0.04 1.67 1.79 2k72A19 ARG 15 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 2k72A19 ARG 15 HD3 0.01 0.00 0.02 -0.04 3.22 3.20 2k72A19 LYS 16 H 0.14 0.52 -0.48 -0.55 8.42 8.05 2k72A19 LYS 16 HA 0.08 0.20 0.91 -0.75 4.32 4.76 2k72A19 LYS 16 HB2 0.17 0.04 0.20 -0.04 1.87 2.23 2k72A19 LYS 16 HB3 0.14 -0.07 0.06 -0.04 1.79 1.88 2k72A19 LYS 16 HG2 0.07 0.04 -0.02 -0.04 1.46 1.50 2k72A19 LYS 16 HG3 0.07 0.15 -0.16 -0.04 1.46 1.48 2k72A19 LYS 16 HD2 0.11 -0.07 -0.00 -0.04 1.69 1.68 2k72A19 LYS 16 HD3 0.07 -0.02 -0.01 -0.04 1.68 1.68 2k72A19 LYS 16 HE2 0.04 -0.03 -0.03 -0.04 2.99 2.93 2k72A19 LYS 16 HE3 0.08 0.27 -0.08 -0.04 2.99 3.23 2k72A19 GLY 17 H 0.16 0.18 0.12 -0.55 8.43 8.35 2k72A19 GLY 17 HA2 0.11 0.07 0.32 -0.51 4.01 4.00 2k72A19 GLY 17 HA3 0.09 0.27 0.91 -0.51 4.01 4.77 2k72A19 PHE 18 H 0.33 0.36 0.00 -0.55 8.34 8.48 2k72A19 PHE 18 HA -0.07 0.05 0.29 -0.75 4.62 4.14 2k72A19 PHE 18 HB2 0.13 0.09 -0.08 -0.04 3.15 3.25 2k72A19 PHE 18 HB3 0.08 0.02 -0.15 -0.04 3.06 2.97 2k72A19 PHE 18 HD2 -0.32 0.01 -0.08 -0.04 7.28 6.85 2k72A19 PHE 18 HE2 -0.98 0.04 -0.07 -0.04 7.38 6.33 2k72A19 PHE 18 HZ -0.66 0.05 -0.05 -0.04 7.32 6.62 2k72A19 CYS 19 H 0.28 0.09 -0.31 -0.55 8.50 8.01 2k72A19 CYS 19 HA 0.45 0.04 0.24 -0.75 4.58 4.56 2k72A19 CYS 19 HB2 0.31 -0.04 0.06 -0.04 2.97 3.25 2k72A19 CYS 19 HB3 0.21 -0.02 0.01 -0.04 2.97 3.12 2k72A19 ASP 20 H 0.08 0.40 -0.77 -0.55 8.40 7.56 2k72A19 ASP 20 HA 0.01 0.21 0.87 -0.75 4.63 4.97 2k72A19 ASP 20 HB2 0.06 -0.06 0.05 -0.04 2.71 2.71 2k72A19 ASP 20 HB3 0.01 -0.05 0.19 -0.04 2.70 2.82 2k72A19 VAL 21 H -0.02 0.36 0.20 -0.55 8.24 8.23 2k72A19 VAL 21 HA -0.08 0.07 0.41 -0.75 4.13 3.78 2k72A19 VAL 21 HB -0.03 0.04 0.13 -0.04 2.12 2.21 2k72A19 VAL 21 HG13 -0.09 0.05 -0.13 -0.04 0.97 0.76 2k72A19 VAL 21 HG23 -0.08 0.00 -0.02 -0.04 0.95 0.82 2k72A19 ARG 22 H -0.26 0.21 -0.12 -0.55 8.46 7.74 2k72A19 ARG 22 HA -0.39 0.17 0.68 -0.75 4.34 4.04 2k72A19 ARG 22 HB2 -1.17 -0.08 0.15 -0.04 1.90 0.76 2k72A19 ARG 22 HB3 -1.21 -0.13 0.03 -0.04 1.80 0.44 2k72A19 ARG 22 HG2 -1.90 -0.02 -0.02 -0.04 1.67 -0.32 2k72A19 ARG 22 HG3 -0.66 0.03 0.02 -0.04 1.67 1.03 2k72A19 ARG 22 HD2 -0.37 -0.02 -0.51 -0.04 3.22 2.28 2k72A19 ARG 22 HD3 -0.46 -0.02 -0.11 -0.04 3.22 2.58 2k72A19 GLN 23 H -0.19 0.25 -0.78 -0.55 8.47 7.21 2k72A19 GLN 23 HA -0.31 -0.01 0.22 -0.75 4.36 3.50 2k72A19 GLN 23 HB2 -0.14 0.30 0.16 -0.04 2.15 2.43 2k72A19 GLN 23 HB3 -0.17 0.02 0.08 -0.04 2.02 1.91 2k72A19 GLN 23 HG2 -0.27 -0.04 -0.30 -0.04 2.40 1.75 2k72A19 GLN 23 HG3 -0.50 -0.03 -0.05 -0.04 2.39 1.77 2k72A19 GLN 23 HE21 -0.17 -0.01 -0.02 -0.04 6.97 6.73 2k72A19 GLN 23 HE22 -0.06 -0.01 0.01 -0.04 7.69 7.58 2k72A19 ARG 24 H -0.20 0.21 -0.21 -0.55 8.46 7.72 2k72A19 ARG 24 HA -0.17 0.04 0.30 -0.75 4.34 3.75 2k72A19 ARG 24 HB2 -0.12 0.01 0.03 -0.04 1.90 1.78 2k72A19 ARG 24 HB3 -0.13 0.02 0.08 -0.04 1.80 1.74 2k72A19 ARG 24 HG2 -0.19 -0.08 -0.20 -0.04 1.67 1.16 2k72A19 ARG 24 HG3 -0.17 0.02 -0.17 -0.04 1.67 1.32 2k72A19 ARG 24 HD2 -0.12 0.04 0.00 -0.04 3.22 3.11 2k72A19 ARG 24 HD3 -0.13 0.00 -0.01 -0.04 3.22 3.04 2k72A19 LEU 25 H -0.25 0.70 -0.54 -0.55 8.37 7.73 2k72A19 LEU 25 HA -0.13 0.12 0.76 -0.75 4.35 4.35 2k72A19 LEU 25 HB2 -0.21 -0.01 0.03 -0.04 1.64 1.41 2k72A19 LEU 25 HB3 -0.37 0.14 0.17 -0.04 1.64 1.54 2k72A19 LEU 25 HG -0.14 -0.04 -0.05 -0.04 1.64 1.37 2k72A19 LEU 25 HD13 -0.18 -0.00 -0.03 -0.04 0.93 0.68 2k72A19 LEU 25 HD23 -0.40 -0.03 -0.29 -0.04 0.89 0.12 2k72A19 MET 26 H -0.26 0.61 -0.00 -0.55 8.47 8.28 2k72A19 MET 26 HA 0.09 -0.03 0.36 -0.75 4.52 4.19 2k72A19 MET 26 HB2 -0.10 0.04 -0.27 -0.04 2.15 1.78 2k72A19 MET 26 HB3 0.14 0.08 -0.19 -0.04 2.03 2.01 2k72A19 MET 26 HG2 0.42 -0.03 0.06 -0.04 2.63 3.04 2k72A19 MET 26 HG3 0.52 -0.07 -0.13 -0.04 2.56 2.85 2k72A19 MET 26 HE3 0.46 -0.05 -0.04 -0.04 2.10 2.42 2k72A19 LYS 27 H -0.23 0.54 -0.61 -0.55 8.42 7.57 2k72A19 LYS 27 HA -0.34 0.01 0.43 -0.75 4.32 3.67 2k72A19 LYS 27 HB2 -0.30 0.19 -0.10 -0.04 1.87 1.62 2k72A19 LYS 27 HB3 -0.20 0.01 -0.12 -0.04 1.79 1.43 2k72A19 LYS 27 HG2 -1.84 -0.08 -0.09 -0.04 1.46 -0.59 2k72A19 LYS 27 HG3 -0.62 -0.05 -0.23 -0.04 1.46 0.52 2k72A19 LYS 27 HD2 -0.17 0.01 -0.03 -0.04 1.69 1.46 2k72A19 LYS 27 HD3 -0.31 0.02 0.00 -0.04 1.68 1.35 2k72A19 LYS 27 HE2 -0.18 -0.01 -0.04 -0.04 2.99 2.71 2k72A19 LYS 27 HE3 -0.19 -0.01 -0.09 -0.04 2.99 2.66 2k72A19 ARG 28 H -0.03 0.29 -0.29 -0.55 8.46 7.87 2k72A19 ARG 28 HA 0.03 0.19 0.72 -0.75 4.34 4.53 2k72A19 ARG 28 HB2 -0.01 0.06 0.08 -0.04 1.90 1.99 2k72A19 ARG 28 HB3 0.01 -0.01 0.08 -0.04 1.80 1.84 2k72A19 ARG 28 HG2 -0.02 0.02 -0.15 -0.04 1.67 1.47 2k72A19 ARG 28 HG3 -0.06 0.12 -0.02 -0.04 1.67 1.67 2k72A19 ARG 28 HD2 -0.04 0.04 0.04 -0.04 3.22 3.21 2k72A19 ARG 28 HD3 -0.02 -0.03 0.03 -0.04 3.22 3.16 2k72A19 LEU 29 H 0.10 0.12 -0.16 -0.55 8.37 7.88 2k72A19 LEU 29 HA 0.11 0.32 0.91 -0.75 4.35 4.93 2k72A19 LEU 29 HB2 0.17 -0.12 0.14 -0.04 1.64 1.79 2k72A19 LEU 29 HB3 0.09 0.09 -0.09 -0.04 1.64 1.69 2k72A19 LEU 29 HG 0.15 -0.02 0.02 -0.04 1.64 1.76 2k72A19 LEU 29 HD13 0.39 -0.06 -0.10 -0.04 0.93 1.12 2k72A19 LEU 29 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.77 2k72A19 CYS 30 H 0.22 0.25 -0.29 -0.55 8.50 8.12 2k72A19 CYS 30 HA 0.16 0.01 0.60 -0.75 4.58 4.59 2k72A19 CYS 30 HB2 0.35 0.06 -0.12 -0.04 2.97 3.22 2k72A19 CYS 30 HB3 0.37 0.10 0.09 -0.04 2.97 3.49 2k72A19 PRO 31 HA 0.28 0.08 0.45 -0.51 4.44 4.75 2k72A19 PRO 31 HB2 0.11 0.09 -0.09 -0.04 2.28 2.35 2k72A19 PRO 31 HB3 0.24 0.21 -0.02 -0.04 2.02 2.40 2k72A19 PRO 31 HG2 0.08 0.02 -0.46 -0.04 2.03 1.64 2k72A19 PRO 31 HG3 0.11 0.17 -0.16 -0.04 2.03 2.11 2k72A19 PRO 31 HD2 0.11 0.04 -0.59 -0.04 3.68 3.20 2k72A19 PRO 31 HD3 0.16 0.11 -0.37 -0.04 3.65 3.50 2k72A19 ARG 32 H 0.04 0.01 -0.61 -0.55 8.46 7.36 2k72A19 ARG 32 HA -0.03 0.23 0.49 -0.75 4.34 4.28 2k72A19 ARG 32 HB2 -0.00 0.08 0.06 -0.04 1.90 2.00 2k72A19 ARG 32 HB3 0.02 -0.02 0.02 -0.04 1.80 1.78 2k72A19 ARG 32 HG2 0.04 -0.04 0.02 -0.04 1.67 1.65 2k72A19 ARG 32 HG3 0.02 -0.13 -0.08 -0.04 1.67 1.43 2k72A19 ARG 32 HD2 -0.01 0.05 -0.38 -0.04 3.22 2.84 2k72A19 ARG 32 HD3 0.00 0.06 -0.06 -0.04 3.22 3.18 2k72A19 SER 33 H -0.09 0.18 -0.30 -0.55 8.46 7.70 2k72A19 SER 33 HA -0.06 0.16 0.54 -0.75 4.49 4.37 2k72A19 SER 33 HB2 -0.09 0.04 0.20 -0.04 3.95 4.06 2k72A19 SER 33 HB3 -0.03 0.02 0.02 -0.04 3.93 3.91 2k72A19 CYS 34 H -0.69 0.13 0.02 -0.55 8.50 7.41 2k72A19 CYS 34 HA -0.22 0.19 0.54 -0.75 4.58 4.33 2k72A19 CYS 34 HB2 -1.82 -0.05 0.10 -0.04 2.97 1.15 2k72A19 CYS 34 HB3 -0.49 0.09 0.07 -0.04 2.97 2.60 2k72A19 ASP 35 H -0.29 0.02 -0.92 -0.55 8.40 6.66 2k72A19 ASP 35 HA -0.08 0.20 0.30 -0.75 4.63 4.29 2k72A19 ASP 35 HB2 -0.05 0.19 -0.07 -0.04 2.71 2.73 2k72A19 ASP 35 HB3 -0.03 -0.04 0.10 -0.04 2.70 2.69 2k72A19 PHE 36 H -0.46 -0.07 -0.34 -0.55 8.34 6.91 2k72A19 PHE 36 HA 0.02 0.05 0.25 -0.75 4.62 4.18 2k72A19 PHE 36 HB2 0.03 -0.08 0.07 -0.04 3.15 3.12 2k72A19 PHE 36 HB3 0.02 0.04 0.04 -0.04 3.06 3.11 2k72A19 PHE 36 HD2 0.03 0.06 -0.08 -0.04 7.28 7.25 2k72A19 PHE 36 HE2 0.04 0.05 -0.07 -0.04 7.38 7.37 2k72A19 PHE 36 HZ 0.04 -0.19 0.08 -0.04 7.32 7.20 2k72A19 CYS 37 H 0.10 0.10 -0.87 -0.55 8.50 7.28 2k72A19 CYS 37 HA 0.07 0.16 0.34 -0.75 4.58 4.40 2k72A19 CYS 37 HB2 0.06 -0.02 0.00 -0.04 2.97 2.98 2k72A19 CYS 37 HB3 0.09 0.18 -0.17 -0.04 2.97 3.03