============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TRP 4 1.040 -14.989 5.125 -5.950 -99.200 -91.000 TRP6 4 1.020 -13.978 7.273 -5.618 -99.200 -91.000 TRP 9 1.040 -11.087 -1.165 3.967 -99.200 -91.000 TRP6 9 1.020 -9.786 0.311 5.338 -99.200 -91.000 TRP 11 1.040 -5.759 2.777 -4.565 -99.200 -91.000 TRP6 11 1.020 -5.228 4.676 -3.204 -99.200 -91.000 PHE 19 1.000 4.141 3.262 3.352 -99.200 -91.000 TRP 22 1.040 7.564 3.377 -2.151 -99.200 -91.000 TRP6 22 1.020 8.897 4.989 -0.982 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r7dA16 SER 1 HA 0.02 -0.02 0.19 -0.75 4.49 3.92 1r7dA16 SER 1 HB2 0.01 -0.10 0.11 -0.04 3.95 3.93 1r7dA16 SER 1 HB3 0.01 0.00 -0.02 -0.04 3.93 3.89 1r7dA16 GLY 2 H 0.02 0.15 0.09 -0.55 8.43 8.15 1r7dA16 GLY 2 HA2 0.04 0.10 0.72 -0.51 4.01 4.37 1r7dA16 GLY 2 HA3 0.04 -0.01 0.30 -0.51 4.01 3.83 1r7dA16 SER 3 H 0.07 0.21 0.14 -0.55 8.46 8.34 1r7dA16 SER 3 HA 0.10 0.19 0.91 -0.75 4.49 4.94 1r7dA16 SER 3 HB2 0.05 0.16 -0.04 -0.04 3.95 4.07 1r7dA16 SER 3 HB3 0.06 0.03 0.20 -0.04 3.93 4.18 1r7dA16 TRP 4 H 0.27 0.29 0.13 -0.55 7.97 8.11 1r7dA16 TRP 4 HA 0.02 0.12 0.47 -0.75 4.62 4.47 1r7dA16 TRP 4 HB2 -0.00 0.08 0.10 -0.04 3.23 3.37 1r7dA16 TRP 4 HB3 -0.00 0.01 0.10 -0.04 3.23 3.30 1r7dA16 TRP 4 HD1 -0.00 -0.00 0.08 -0.04 7.22 7.26 1r7dA16 TRP 4 HE1 -0.05 0.03 -0.01 -0.04 10.20 10.13 1r7dA16 TRP 4 HE3 -0.02 -0.00 -0.02 -0.04 7.59 7.51 1r7dA16 TRP 4 HZ2 -0.15 0.02 -0.01 -0.04 7.44 7.26 1r7dA16 TRP 4 HZ3 -0.04 0.03 -0.01 -0.04 7.13 7.06 1r7dA16 TRP 4 HH2 -0.11 0.03 -0.01 -0.04 7.19 7.06 1r7dA16 LEU 5 H 0.11 0.13 -0.09 -0.55 8.37 7.97 1r7dA16 LEU 5 HA -0.21 0.08 0.39 -0.75 4.35 3.85 1r7dA16 LEU 5 HB2 0.00 -0.02 0.08 -0.04 1.64 1.66 1r7dA16 LEU 5 HB3 -0.05 0.07 -0.01 -0.04 1.64 1.62 1r7dA16 LEU 5 HG 0.01 -0.06 0.06 -0.04 1.64 1.61 1r7dA16 LEU 5 HD13 0.02 0.02 0.03 -0.04 0.93 0.96 1r7dA16 LEU 5 HD23 -0.06 0.02 0.02 -0.04 0.89 0.83 1r7dA16 ARG 6 H 0.03 0.12 -0.38 -0.55 8.46 7.68 1r7dA16 ARG 6 HA 0.05 0.06 0.35 -0.75 4.34 4.05 1r7dA16 ARG 6 HB2 0.05 -0.01 0.13 -0.04 1.90 2.03 1r7dA16 ARG 6 HB3 0.07 0.07 -0.00 -0.04 1.80 1.89 1r7dA16 ARG 6 HG2 0.03 -0.01 0.08 -0.04 1.67 1.73 1r7dA16 ARG 6 HG3 0.03 0.02 0.05 -0.04 1.67 1.72 1r7dA16 ARG 6 HD2 0.04 0.02 0.02 -0.04 3.22 3.26 1r7dA16 ARG 6 HD3 0.06 0.02 -0.01 -0.04 3.22 3.24 1r7dA16 ASP 7 H 0.03 0.24 -0.36 -0.55 8.40 7.75 1r7dA16 ASP 7 HA 0.08 0.07 0.54 -0.75 4.63 4.57 1r7dA16 ASP 7 HB2 0.14 0.00 0.10 -0.04 2.71 2.91 1r7dA16 ASP 7 HB3 0.09 0.15 0.23 -0.04 2.70 3.12 1r7dA16 ILE 8 H -0.26 0.54 0.03 -0.55 8.25 8.00 1r7dA16 ILE 8 HA -0.19 0.01 0.40 -0.75 4.18 3.64 1r7dA16 ILE 8 HB -0.25 0.11 0.24 -0.04 1.89 1.95 1r7dA16 ILE 8 HG12 -1.25 -0.00 0.02 -0.04 1.49 0.22 1r7dA16 ILE 8 HG13 -1.51 0.11 0.03 -0.04 1.21 -0.20 1r7dA16 ILE 8 HG23 -0.11 -0.01 -0.07 -0.04 0.93 0.70 1r7dA16 ILE 8 HD13 -0.94 -0.04 -0.13 -0.04 0.88 -0.27 1r7dA16 TRP 9 H 0.20 0.51 -0.26 -0.55 7.97 7.87 1r7dA16 TRP 9 HA -0.02 0.01 0.39 -0.75 4.62 4.25 1r7dA16 TRP 9 HB2 -0.04 0.03 0.10 -0.04 3.23 3.28 1r7dA16 TRP 9 HB3 -0.02 0.14 0.09 -0.04 3.23 3.40 1r7dA16 TRP 9 HD1 -0.02 0.03 -0.06 -0.04 7.22 7.14 1r7dA16 TRP 9 HE1 -0.02 0.01 -0.02 -0.04 10.20 10.12 1r7dA16 TRP 9 HE3 -0.03 -0.02 0.02 -0.04 7.59 7.52 1r7dA16 TRP 9 HZ2 -0.04 0.01 -0.01 -0.04 7.44 7.37 1r7dA16 TRP 9 HZ3 -0.04 0.01 -0.01 -0.04 7.13 7.04 1r7dA16 TRP 9 HH2 -0.05 0.02 -0.01 -0.04 7.19 7.11 1r7dA16 ASP 10 H 0.13 0.31 -0.29 -0.55 8.40 8.00 1r7dA16 ASP 10 HA -0.15 0.03 0.43 -0.75 4.63 4.18 1r7dA16 ASP 10 HB2 0.07 0.04 0.19 -0.04 2.71 2.96 1r7dA16 ASP 10 HB3 0.08 0.16 0.21 -0.04 2.70 3.11 1r7dA16 TRP 11 H 0.18 0.44 -0.14 -0.55 7.97 7.91 1r7dA16 TRP 11 HA -0.08 0.02 0.45 -0.75 4.62 4.26 1r7dA16 TRP 11 HB2 -0.04 0.00 0.11 -0.04 3.23 3.26 1r7dA16 TRP 11 HB3 -0.10 0.16 0.20 -0.04 3.23 3.45 1r7dA16 TRP 11 HD1 -0.01 0.00 0.04 -0.04 7.22 7.21 1r7dA16 TRP 11 HE1 0.00 0.01 -0.00 -0.04 10.20 10.17 1r7dA16 TRP 11 HE3 -0.11 0.09 -0.08 -0.04 7.59 7.45 1r7dA16 TRP 11 HZ2 -0.01 0.01 -0.02 -0.04 7.44 7.38 1r7dA16 TRP 11 HZ3 -0.07 0.00 -0.03 -0.04 7.13 6.99 1r7dA16 TRP 11 HH2 -0.04 0.01 -0.02 -0.04 7.19 7.10 1r7dA16 ILE 12 H 0.04 0.55 -0.14 -0.55 8.25 8.16 1r7dA16 ILE 12 HA -0.56 -0.01 0.40 -0.75 4.18 3.26 1r7dA16 ILE 12 HB -0.40 0.18 0.22 -0.04 1.89 1.84 1r7dA16 ILE 12 HG12 0.13 -0.04 0.04 -0.04 1.49 1.58 1r7dA16 ILE 12 HG13 0.36 0.10 0.08 -0.04 1.21 1.71 1r7dA16 ILE 12 HG23 -0.37 -0.02 -0.05 -0.04 0.93 0.45 1r7dA16 ILE 12 HD13 0.31 -0.03 -0.07 -0.04 0.88 1.05 1r7dA16 CYS 13 H -0.51 0.45 -0.31 -0.55 8.50 7.58 1r7dA16 CYS 13 HA -0.44 0.01 0.44 -0.75 4.58 3.83 1r7dA16 CYS 13 HB2 -0.64 0.05 0.15 -0.04 2.97 2.49 1r7dA16 CYS 13 HB3 -0.32 0.18 0.17 -0.04 2.97 2.96 1r7dA16 GLU 14 H -0.34 0.40 -0.21 -0.55 8.60 7.90 1r7dA16 GLU 14 HA -0.18 0.00 0.43 -0.75 4.29 3.79 1r7dA16 GLU 14 HB2 -0.31 0.13 0.32 -0.04 2.09 2.19 1r7dA16 GLU 14 HB3 -0.31 -0.02 0.05 -0.04 1.99 1.67 1r7dA16 GLU 14 HG2 -0.06 -0.03 0.04 -0.04 2.34 2.25 1r7dA16 GLU 14 HG3 -0.10 -0.02 0.07 -0.04 2.34 2.25 1r7dA16 VAL 15 H -0.68 0.56 -0.06 -0.55 8.24 7.51 1r7dA16 VAL 15 HA -0.30 -0.00 0.39 -0.75 4.13 3.46 1r7dA16 VAL 15 HB -0.69 0.15 0.15 -0.04 2.12 1.69 1r7dA16 VAL 15 HG13 -0.36 -0.02 -0.02 -0.04 0.97 0.53 1r7dA16 VAL 15 HG23 -1.37 0.02 0.04 -0.04 0.95 -0.41 1r7dA16 LEU 16 H -0.37 0.40 -0.35 -0.55 8.37 7.50 1r7dA16 LEU 16 HA -0.30 0.00 0.43 -0.75 4.35 3.73 1r7dA16 LEU 16 HB2 -0.33 0.10 0.17 -0.04 1.64 1.54 1r7dA16 LEU 16 HB3 -0.23 0.14 0.17 -0.04 1.64 1.68 1r7dA16 LEU 16 HG -0.20 -0.04 0.09 -0.04 1.64 1.44 1r7dA16 LEU 16 HD13 -0.21 -0.01 0.01 -0.04 0.93 0.68 1r7dA16 LEU 16 HD23 -0.10 -0.01 -0.13 -0.04 0.89 0.61 1r7dA16 SER 17 H -0.16 0.52 -0.12 -0.55 8.46 8.16 1r7dA16 SER 17 HA -0.03 0.01 0.44 -0.75 4.49 4.15 1r7dA16 SER 17 HB2 -0.10 0.19 0.28 -0.04 3.95 4.28 1r7dA16 SER 17 HB3 -0.04 -0.05 0.03 -0.04 3.93 3.83 1r7dA16 ASP 18 H -0.05 0.49 -0.16 -0.55 8.40 8.14 1r7dA16 ASP 18 HA 0.06 -0.00 0.46 -0.75 4.63 4.39 1r7dA16 ASP 18 HB2 0.02 0.01 0.11 -0.04 2.71 2.80 1r7dA16 ASP 18 HB3 0.02 0.17 0.17 -0.04 2.70 3.02 1r7dA16 PHE 19 H 0.17 0.48 -0.28 -0.55 8.34 8.16 1r7dA16 PHE 19 HA 0.01 -0.04 0.37 -0.75 4.62 4.20 1r7dA16 PHE 19 HB2 -0.12 0.17 0.28 -0.04 3.15 3.44 1r7dA16 PHE 19 HB3 -0.05 0.01 0.03 -0.04 3.06 3.00 1r7dA16 PHE 19 HD2 -0.18 0.02 0.02 -0.04 7.28 7.10 1r7dA16 PHE 19 HE2 -0.28 -0.01 -0.00 -0.04 7.38 7.05 1r7dA16 PHE 19 HZ -0.24 -0.01 -0.00 -0.04 7.32 7.03 1r7dA16 LYS 20 H 0.12 0.38 -0.49 -0.55 8.42 7.88 1r7dA16 LYS 20 HA 0.06 0.02 0.43 -0.75 4.32 4.08 1r7dA16 LYS 20 HB2 0.05 0.04 0.17 -0.04 1.87 2.09 1r7dA16 LYS 20 HB3 0.04 0.06 0.16 -0.04 1.79 2.00 1r7dA16 LYS 20 HG2 0.02 -0.01 -0.00 -0.04 1.46 1.42 1r7dA16 LYS 20 HG3 0.03 -0.03 0.06 -0.04 1.46 1.48 1r7dA16 LYS 20 HD2 0.02 0.02 0.04 -0.04 1.69 1.73 1r7dA16 LYS 20 HD3 0.02 -0.03 0.02 -0.04 1.68 1.65 1r7dA16 LYS 20 HE2 0.03 -0.01 0.03 -0.04 2.99 3.00 1r7dA16 LYS 20 HE3 0.06 0.01 -0.00 -0.04 2.99 3.01 1r7dA16 THR 21 H 0.07 0.28 -0.01 -0.55 8.28 8.07 1r7dA16 THR 21 HA 0.01 0.06 0.53 -0.75 4.39 4.23 1r7dA16 THR 21 HB 0.02 -0.00 0.02 -0.04 4.32 4.31 1r7dA16 THR 21 HG23 0.01 -0.01 0.02 -0.04 1.22 1.21 1r7dA16 TRP 22 H 0.21 0.99 0.02 -0.55 7.97 8.64 1r7dA16 TRP 22 HA -0.08 0.01 0.36 -0.75 4.62 4.16 1r7dA16 TRP 22 HB2 -0.09 0.08 -0.07 -0.04 3.23 3.11 1r7dA16 TRP 22 HB3 -0.31 0.03 0.10 -0.04 3.23 3.01 1r7dA16 TRP 22 HD1 -0.03 -0.02 -0.03 -0.04 7.22 7.10 1r7dA16 TRP 22 HE1 -0.02 -0.02 -0.02 -0.04 10.20 10.10 1r7dA16 TRP 22 HE3 -0.29 0.05 -0.33 -0.04 7.59 6.98 1r7dA16 TRP 22 HZ2 -0.03 -0.02 -0.02 -0.04 7.44 7.34 1r7dA16 TRP 22 HZ3 -0.14 -0.00 -0.05 -0.04 7.13 6.90 1r7dA16 TRP 22 HH2 -0.05 -0.01 -0.02 -0.04 7.19 7.06 1r7dA16 LEU 23 H 0.13 0.54 -0.16 -0.55 8.37 8.34 1r7dA16 LEU 23 HA 0.10 -0.00 0.40 -0.75 4.35 4.10 1r7dA16 LEU 23 HB2 0.02 0.24 0.21 -0.04 1.64 2.07 1r7dA16 LEU 23 HB3 0.01 -0.03 -0.00 -0.04 1.64 1.57 1r7dA16 LEU 23 HG 0.03 -0.06 0.06 -0.04 1.64 1.63 1r7dA16 LEU 23 HD13 -0.17 -0.01 0.04 -0.04 0.93 0.75 1r7dA16 LEU 23 HD23 0.01 -0.02 0.02 -0.04 0.89 0.87 1r7dA16 LYS 24 H -0.01 0.30 -0.31 -0.55 8.42 7.85 1r7dA16 LYS 24 HA -0.04 -0.03 0.41 -0.75 4.32 3.90 1r7dA16 LYS 24 HB2 -0.01 0.07 0.18 -0.04 1.87 2.06 1r7dA16 LYS 24 HB3 -0.03 0.08 0.15 -0.04 1.79 1.94 1r7dA16 LYS 24 HG2 -0.04 0.05 -0.01 -0.04 1.46 1.43 1r7dA16 LYS 24 HG3 -0.02 -0.07 0.04 -0.04 1.46 1.37 1r7dA16 LYS 24 HD2 -0.02 -0.06 -0.01 -0.04 1.69 1.57 1r7dA16 LYS 24 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.62 1r7dA16 LYS 24 HE2 -0.03 0.02 -0.06 -0.04 2.99 2.88 1r7dA16 LYS 24 HE3 -0.02 -0.06 -0.03 -0.04 2.99 2.84 1r7dA16 ALA 25 H -0.13 0.57 -0.19 -0.55 8.40 8.10 1r7dA16 ALA 25 HA -0.13 0.04 0.44 -0.75 4.34 3.93 1r7dA16 ALA 25 HB3 -0.27 -0.03 0.10 -0.04 1.41 1.18 1r7dA16 LYS 26 H -0.29 0.33 -0.28 -0.55 8.42 7.63 1r7dA16 LYS 26 HA -0.32 -0.06 0.40 -0.75 4.32 3.58 1r7dA16 LYS 26 HB2 -0.30 0.11 0.21 -0.04 1.87 1.85 1r7dA16 LYS 26 HB3 -0.12 -0.02 0.04 -0.04 1.79 1.64 1r7dA16 LYS 26 HG2 -0.16 -0.04 0.04 -0.04 1.46 1.26 1r7dA16 LYS 26 HG3 -0.51 -0.03 0.05 -0.04 1.46 0.92 1r7dA16 LYS 26 HD2 0.14 -0.06 -0.00 -0.04 1.69 1.72 1r7dA16 LYS 26 HD3 0.10 0.02 0.01 -0.04 1.68 1.77 1r7dA16 LYS 26 HE2 -0.02 0.03 -0.03 -0.04 2.99 2.93 1r7dA16 LYS 26 HE3 0.06 -0.05 -0.01 -0.04 2.99 2.95 1r7dA16 LEU 27 H -0.11 0.22 -0.29 -0.55 8.37 7.65 1r7dA16 LEU 27 HA -0.06 0.05 0.62 -0.75 4.35 4.21 1r7dA16 LEU 27 HB2 -0.05 0.01 0.07 -0.04 1.64 1.64 1r7dA16 LEU 27 HB3 -0.04 0.04 0.06 -0.04 1.64 1.66 1r7dA16 LEU 27 HG -0.04 -0.01 0.13 -0.04 1.64 1.68 1r7dA16 LEU 27 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.84 1r7dA16 LEU 27 HD23 -0.02 -0.01 0.06 -0.04 0.89 0.87 1r7dA16 MET 28 H -0.04 -0.04 0.09 -0.55 8.47 7.93 1r7dA16 MET 28 HA -0.03 -0.08 0.41 -0.75 4.52 4.06 1r7dA16 MET 28 HB2 -0.05 -0.05 -0.38 -0.04 2.15 1.63 1r7dA16 MET 28 HB3 -0.05 0.16 0.32 -0.04 2.03 2.41 1r7dA16 MET 28 HG2 -0.03 0.03 -0.01 -0.04 2.63 2.58 1r7dA16 MET 28 HG3 -0.03 -0.08 0.05 -0.04 2.56 2.47 1r7dA16 MET 28 HE3 -0.02 -0.01 -0.01 -0.04 2.10 2.00 1r7dA16 PRO 29 HA -0.04 0.14 0.38 -0.51 4.44 4.41 1r7dA16 PRO 29 HB2 -0.02 0.02 0.12 -0.04 2.28 2.35 1r7dA16 PRO 29 HB3 -0.03 0.00 0.10 -0.04 2.02 2.06 1r7dA16 PRO 29 HG2 -0.02 0.09 -0.03 -0.04 2.03 2.03 1r7dA16 PRO 29 HG3 -0.02 -0.01 0.06 -0.04 2.03 2.02 1r7dA16 PRO 29 HD2 -0.03 0.08 0.15 -0.04 3.68 3.84 1r7dA16 PRO 29 HD3 -0.03 0.04 0.16 -0.04 3.65 3.78 1r7dA16 GLN 30 H -0.03 0.03 0.13 -0.55 8.47 8.06 1r7dA16 GLN 30 HA -0.03 0.09 0.42 -0.75 4.36 4.08 1r7dA16 GLN 30 HB2 -0.02 -0.01 0.05 -0.04 2.15 2.14 1r7dA16 GLN 30 HB3 -0.02 0.02 0.13 -0.04 2.02 2.11 1r7dA16 GLN 30 HG2 -0.02 -0.05 0.14 -0.04 2.40 2.43 1r7dA16 GLN 30 HG3 -0.02 -0.01 -0.09 -0.04 2.39 2.23 1r7dA16 GLN 30 HE21 -0.02 -0.02 0.06 -0.04 6.97 6.95 1r7dA16 GLN 30 HE22 -0.02 0.00 0.03 -0.04 7.69 7.67 1r7dA16 LEU 31 H -0.02 0.22 0.08 -0.55 8.37 8.11 1r7dA16 LEU 31 HA -0.01 0.16 0.48 -0.75 4.35 4.22 1r7dA16 LEU 31 HB2 -0.02 0.17 -0.41 -0.04 1.64 1.34 1r7dA16 LEU 31 HB3 -0.02 -0.02 0.02 -0.04 1.64 1.58 1r7dA16 LEU 31 HG -0.01 -0.05 0.05 -0.04 1.64 1.59 1r7dA16 LEU 31 HD13 -0.01 0.04 -0.00 -0.04 0.93 0.90 1r7dA16 LEU 31 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.81