============================================================================= 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 -15.393 4.972 -5.462 -99.200 -91.000 TRP6 4 1.020 -13.147 5.732 -5.816 -99.200 -91.000 TRP 9 1.040 -10.410 -1.992 3.820 -99.200 -91.000 TRP6 9 1.020 -8.731 -0.820 5.067 -99.200 -91.000 TRP 11 1.040 -6.019 3.045 -4.828 -99.200 -91.000 TRP6 11 1.020 -4.933 4.509 -3.272 -99.200 -91.000 PHE 19 1.000 3.207 3.935 1.335 -99.200 -91.000 TRP 22 1.040 8.114 3.275 -2.804 -99.200 -91.000 TRP6 22 1.020 9.339 4.907 -1.545 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r7dA41 SER 1 HA -0.10 -0.03 0.16 -0.75 4.49 3.76 1r7dA41 SER 1 HB2 -0.25 0.06 0.00 -0.04 3.95 3.72 1r7dA41 SER 1 HB3 -0.53 -0.02 -0.08 -0.04 3.93 3.26 1r7dA41 GLY 2 H 0.02 0.07 0.08 -0.55 8.43 8.05 1r7dA41 GLY 2 HA2 0.02 0.23 0.74 -0.51 4.01 4.48 1r7dA41 GLY 2 HA3 0.02 0.03 0.34 -0.51 4.01 3.90 1r7dA41 SER 3 H 0.09 0.09 0.05 -0.55 8.46 8.14 1r7dA41 SER 3 HA 0.08 0.16 0.68 -0.75 4.49 4.65 1r7dA41 SER 3 HB2 0.06 0.00 0.21 -0.04 3.95 4.18 1r7dA41 SER 3 HB3 0.05 0.06 0.10 -0.04 3.93 4.10 1r7dA41 TRP 4 H 0.26 0.49 -0.57 -0.55 7.97 7.60 1r7dA41 TRP 4 HA 0.01 0.13 0.64 -0.75 4.62 4.64 1r7dA41 TRP 4 HB2 -0.02 0.13 -0.19 -0.04 3.23 3.12 1r7dA41 TRP 4 HB3 -0.02 0.06 -0.10 -0.04 3.23 3.13 1r7dA41 TRP 4 HD1 -0.00 -0.04 -0.12 -0.04 7.22 7.02 1r7dA41 TRP 4 HE1 -0.01 0.02 -0.02 -0.04 10.20 10.15 1r7dA41 TRP 4 HE3 -0.08 0.01 -0.05 -0.04 7.59 7.43 1r7dA41 TRP 4 HZ2 -0.05 0.01 -0.02 -0.04 7.44 7.35 1r7dA41 TRP 4 HZ3 -0.23 0.02 -0.02 -0.04 7.13 6.86 1r7dA41 TRP 4 HH2 -0.19 0.02 -0.02 -0.04 7.19 6.96 1r7dA41 LEU 5 H 0.14 0.18 -0.06 -0.55 8.37 8.09 1r7dA41 LEU 5 HA 0.06 0.10 0.37 -0.75 4.35 4.13 1r7dA41 LEU 5 HB2 0.04 -0.03 0.10 -0.04 1.64 1.70 1r7dA41 LEU 5 HB3 0.01 0.06 0.01 -0.04 1.64 1.67 1r7dA41 LEU 5 HG 0.09 -0.03 0.07 -0.04 1.64 1.73 1r7dA41 LEU 5 HD13 0.03 0.03 0.06 -0.04 0.93 1.01 1r7dA41 LEU 5 HD23 0.03 0.01 0.03 -0.04 0.89 0.93 1r7dA41 ARG 6 H 0.02 0.10 -0.39 -0.55 8.46 7.64 1r7dA41 ARG 6 HA 0.01 0.13 0.48 -0.75 4.34 4.21 1r7dA41 ARG 6 HB2 0.01 -0.03 0.05 -0.04 1.90 1.89 1r7dA41 ARG 6 HB3 0.01 0.06 -0.04 -0.04 1.80 1.79 1r7dA41 ARG 6 HG2 0.00 0.03 0.00 -0.04 1.67 1.66 1r7dA41 ARG 6 HG3 0.01 0.01 0.06 -0.04 1.67 1.71 1r7dA41 ARG 6 HD2 -0.07 0.02 -0.04 -0.04 3.22 3.09 1r7dA41 ARG 6 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.11 1r7dA41 ASP 7 H -0.11 0.08 -0.26 -0.55 8.40 7.57 1r7dA41 ASP 7 HA -0.12 0.06 0.46 -0.75 4.63 4.28 1r7dA41 ASP 7 HB2 -0.21 0.03 0.14 -0.04 2.71 2.63 1r7dA41 ASP 7 HB3 -0.84 0.08 0.19 -0.04 2.70 2.09 1r7dA41 ILE 8 H -0.30 0.67 -0.12 -0.55 8.25 7.94 1r7dA41 ILE 8 HA -0.36 0.00 0.38 -0.75 4.18 3.44 1r7dA41 ILE 8 HB -0.20 0.12 0.09 -0.04 1.89 1.86 1r7dA41 ILE 8 HG12 -0.01 0.02 -0.01 -0.04 1.49 1.44 1r7dA41 ILE 8 HG13 -0.02 -0.08 0.07 -0.04 1.21 1.13 1r7dA41 ILE 8 HG23 0.10 -0.00 -0.06 -0.04 0.93 0.92 1r7dA41 ILE 8 HD13 -0.34 0.00 -0.00 -0.04 0.88 0.50 1r7dA41 TRP 9 H 0.18 0.28 -0.62 -0.55 7.97 7.26 1r7dA41 TRP 9 HA -0.00 0.02 0.36 -0.75 4.62 4.25 1r7dA41 TRP 9 HB2 -0.04 0.06 0.14 -0.04 3.23 3.36 1r7dA41 TRP 9 HB3 -0.05 0.13 0.12 -0.04 3.23 3.39 1r7dA41 TRP 9 HD1 -0.03 0.01 -0.03 -0.04 7.22 7.13 1r7dA41 TRP 9 HE1 -0.02 0.00 -0.02 -0.04 10.20 10.12 1r7dA41 TRP 9 HE3 -0.00 -0.00 0.03 -0.04 7.59 7.58 1r7dA41 TRP 9 HZ2 -0.02 0.01 -0.01 -0.04 7.44 7.38 1r7dA41 TRP 9 HZ3 -0.02 0.01 -0.01 -0.04 7.13 7.07 1r7dA41 TRP 9 HH2 -0.02 0.02 -0.01 -0.04 7.19 7.13 1r7dA41 ASP 10 H 0.04 0.35 -0.20 -0.55 8.40 8.05 1r7dA41 ASP 10 HA -0.25 0.04 0.42 -0.75 4.63 4.09 1r7dA41 ASP 10 HB2 -0.04 0.01 0.14 -0.04 2.71 2.77 1r7dA41 ASP 10 HB3 -0.05 0.18 0.20 -0.04 2.70 2.99 1r7dA41 TRP 11 H 0.08 0.29 -0.14 -0.55 7.97 7.65 1r7dA41 TRP 11 HA -0.13 0.01 0.40 -0.75 4.62 4.15 1r7dA41 TRP 11 HB2 -0.19 -0.00 0.12 -0.04 3.23 3.12 1r7dA41 TRP 11 HB3 -0.17 0.16 0.18 -0.04 3.23 3.35 1r7dA41 TRP 11 HD1 -0.04 -0.00 0.02 -0.04 7.22 7.16 1r7dA41 TRP 11 HE1 0.01 0.01 -0.01 -0.04 10.20 10.17 1r7dA41 TRP 11 HE3 -0.08 0.08 -0.21 -0.04 7.59 7.34 1r7dA41 TRP 11 HZ2 0.01 0.01 -0.02 -0.04 7.44 7.39 1r7dA41 TRP 11 HZ3 -0.06 0.01 -0.05 -0.04 7.13 6.99 1r7dA41 TRP 11 HH2 -0.03 0.01 -0.03 -0.04 7.19 7.11 1r7dA41 ILE 12 H 0.13 0.60 -0.21 -0.55 8.25 8.22 1r7dA41 ILE 12 HA -0.21 -0.00 0.40 -0.75 4.18 3.61 1r7dA41 ILE 12 HB -0.18 0.18 0.20 -0.04 1.89 2.06 1r7dA41 ILE 12 HG12 0.29 -0.04 0.02 -0.04 1.49 1.72 1r7dA41 ILE 12 HG13 0.52 0.03 0.04 -0.04 1.21 1.75 1r7dA41 ILE 12 HG23 -0.16 -0.02 -0.04 -0.04 0.93 0.67 1r7dA41 ILE 12 HD13 0.38 -0.03 -0.17 -0.04 0.88 1.02 1r7dA41 CYS 13 H -0.48 0.49 -0.25 -0.55 8.50 7.72 1r7dA41 CYS 13 HA -0.45 0.00 0.48 -0.75 4.58 3.86 1r7dA41 CYS 13 HB2 -0.71 0.12 0.20 -0.04 2.97 2.53 1r7dA41 CYS 13 HB3 -0.34 0.09 0.16 -0.04 2.97 2.83 1r7dA41 GLU 14 H -0.34 0.54 -0.06 -0.55 8.60 8.20 1r7dA41 GLU 14 HA -0.20 0.01 0.43 -0.75 4.29 3.77 1r7dA41 GLU 14 HB2 -0.35 0.12 0.25 -0.04 2.09 2.07 1r7dA41 GLU 14 HB3 -0.33 -0.01 0.02 -0.04 1.99 1.62 1r7dA41 GLU 14 HG2 -0.15 -0.02 0.05 -0.04 2.34 2.18 1r7dA41 GLU 14 HG3 -0.12 -0.02 0.02 -0.04 2.34 2.17 1r7dA41 VAL 15 H -0.58 0.47 -0.24 -0.55 8.24 7.34 1r7dA41 VAL 15 HA -0.27 0.03 0.54 -0.75 4.13 3.67 1r7dA41 VAL 15 HB -0.69 0.13 0.14 -0.04 2.12 1.66 1r7dA41 VAL 15 HG13 -0.33 -0.02 0.01 -0.04 0.97 0.58 1r7dA41 VAL 15 HG23 -1.49 -0.01 -0.00 -0.04 0.95 -0.59 1r7dA41 LEU 16 H -0.33 0.47 -0.17 -0.55 8.37 7.79 1r7dA41 LEU 16 HA -0.17 -0.01 0.41 -0.75 4.35 3.83 1r7dA41 LEU 16 HB2 -0.29 0.25 0.33 -0.04 1.64 1.89 1r7dA41 LEU 16 HB3 -0.17 0.01 0.10 -0.04 1.64 1.53 1r7dA41 LEU 16 HG -0.16 -0.03 0.02 -0.04 1.64 1.43 1r7dA41 LEU 16 HD13 -0.05 -0.02 0.01 -0.04 0.93 0.83 1r7dA41 LEU 16 HD23 -0.21 0.01 0.02 -0.04 0.89 0.67 1r7dA41 SER 17 H -0.14 0.52 -0.15 -0.55 8.46 8.15 1r7dA41 SER 17 HA -0.03 0.03 0.43 -0.75 4.49 4.18 1r7dA41 SER 17 HB2 -0.04 -0.03 0.04 -0.04 3.95 3.88 1r7dA41 SER 17 HB3 -0.08 0.01 0.12 -0.04 3.93 3.94 1r7dA41 ASP 18 H -0.04 0.32 -0.25 -0.55 8.40 7.87 1r7dA41 ASP 18 HA 0.04 0.02 0.45 -0.75 4.63 4.39 1r7dA41 ASP 18 HB2 -0.02 0.06 0.17 -0.04 2.71 2.88 1r7dA41 ASP 18 HB3 0.02 0.10 0.24 -0.04 2.70 3.01 1r7dA41 PHE 19 H 0.20 0.85 -0.03 -0.55 8.34 8.81 1r7dA41 PHE 19 HA 0.02 -0.04 0.39 -0.75 4.62 4.23 1r7dA41 PHE 19 HB2 -0.10 0.25 0.24 -0.04 3.15 3.49 1r7dA41 PHE 19 HB3 -0.04 0.00 0.01 -0.04 3.06 2.99 1r7dA41 PHE 19 HD2 -0.13 0.02 0.02 -0.04 7.28 7.14 1r7dA41 PHE 19 HE2 -0.20 -0.01 -0.01 -0.04 7.38 7.12 1r7dA41 PHE 19 HZ -0.23 -0.01 -0.01 -0.04 7.32 7.04 1r7dA41 LYS 20 H 0.13 0.43 -0.40 -0.55 8.42 8.02 1r7dA41 LYS 20 HA 0.09 -0.00 0.41 -0.75 4.32 4.07 1r7dA41 LYS 20 HB2 0.05 0.16 0.22 -0.04 1.87 2.26 1r7dA41 LYS 20 HB3 0.03 0.01 0.04 -0.04 1.79 1.84 1r7dA41 LYS 20 HG2 0.02 -0.03 0.04 -0.04 1.46 1.45 1r7dA41 LYS 20 HG3 0.04 -0.03 0.09 -0.04 1.46 1.53 1r7dA41 LYS 20 HD2 0.05 -0.04 0.01 -0.04 1.69 1.67 1r7dA41 LYS 20 HD3 0.06 0.07 0.04 -0.04 1.68 1.82 1r7dA41 LYS 20 HE2 0.01 -0.03 0.00 -0.04 2.99 2.93 1r7dA41 LYS 20 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 1r7dA41 THR 21 H 0.07 0.38 -0.13 -0.55 8.28 8.05 1r7dA41 THR 21 HA 0.01 0.06 0.58 -0.75 4.39 4.29 1r7dA41 THR 21 HB 0.04 0.05 0.15 -0.04 4.32 4.52 1r7dA41 THR 21 HG23 -0.01 -0.02 0.02 -0.04 1.22 1.17 1r7dA41 TRP 22 H 0.19 0.92 0.08 -0.55 7.97 8.62 1r7dA41 TRP 22 HA -0.09 0.00 0.38 -0.75 4.62 4.15 1r7dA41 TRP 22 HB2 -0.17 0.07 0.02 -0.04 3.23 3.12 1r7dA41 TRP 22 HB3 -0.33 0.04 0.15 -0.04 3.23 3.05 1r7dA41 TRP 22 HD1 -0.10 -0.02 -0.01 -0.04 7.22 7.05 1r7dA41 TRP 22 HE1 -0.07 -0.02 -0.02 -0.04 10.20 10.05 1r7dA41 TRP 22 HE3 -0.24 0.06 -0.41 -0.04 7.59 6.96 1r7dA41 TRP 22 HZ2 -0.07 -0.01 -0.02 -0.04 7.44 7.30 1r7dA41 TRP 22 HZ3 -0.12 0.01 -0.05 -0.04 7.13 6.92 1r7dA41 TRP 22 HH2 -0.07 -0.00 -0.02 -0.04 7.19 7.05 1r7dA41 LEU 23 H 0.21 0.59 -0.13 -0.55 8.37 8.50 1r7dA41 LEU 23 HA 0.22 -0.01 0.40 -0.75 4.35 4.21 1r7dA41 LEU 23 HB2 0.10 0.18 0.17 -0.04 1.64 2.05 1r7dA41 LEU 23 HB3 0.08 -0.03 0.01 -0.04 1.64 1.66 1r7dA41 LEU 23 HG 0.11 -0.05 0.06 -0.04 1.64 1.73 1r7dA41 LEU 23 HD13 0.11 0.00 -0.02 -0.04 0.93 0.99 1r7dA41 LEU 23 HD23 0.13 -0.02 0.02 -0.04 0.89 0.99 1r7dA41 LYS 24 H 0.03 0.28 -0.34 -0.55 8.42 7.83 1r7dA41 LYS 24 HA -0.02 0.02 0.45 -0.75 4.32 4.01 1r7dA41 LYS 24 HB2 -0.01 0.07 0.31 -0.04 1.87 2.20 1r7dA41 LYS 24 HB3 -0.03 -0.03 0.03 -0.04 1.79 1.72 1r7dA41 LYS 24 HG2 0.01 -0.06 0.07 -0.04 1.46 1.44 1r7dA41 LYS 24 HG3 0.01 0.04 0.09 -0.04 1.46 1.56 1r7dA41 LYS 24 HD2 -0.00 -0.06 0.03 -0.04 1.69 1.61 1r7dA41 LYS 24 HD3 -0.02 0.03 0.04 -0.04 1.68 1.69 1r7dA41 LYS 24 HE2 -0.01 0.03 0.05 -0.04 2.99 3.02 1r7dA41 LYS 24 HE3 -0.00 -0.00 0.04 -0.04 2.99 2.99 1r7dA41 ALA 25 H -0.12 0.63 -0.15 -0.55 8.40 8.22 1r7dA41 ALA 25 HA -0.13 -0.00 0.37 -0.75 4.34 3.82 1r7dA41 ALA 25 HB3 -0.28 0.00 0.09 -0.04 1.41 1.19 1r7dA41 LYS 26 H -0.31 0.42 -0.21 -0.55 8.42 7.77 1r7dA41 LYS 26 HA -0.28 -0.01 0.43 -0.75 4.32 3.71 1r7dA41 LYS 26 HB2 -0.62 0.10 0.14 -0.04 1.87 1.45 1r7dA41 LYS 26 HB3 -0.13 0.03 0.04 -0.04 1.79 1.69 1r7dA41 LYS 26 HG2 -0.29 -0.00 0.08 -0.04 1.46 1.21 1r7dA41 LYS 26 HG3 -0.39 -0.07 0.02 -0.04 1.46 0.97 1r7dA41 LYS 26 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.59 1r7dA41 LYS 26 HD3 -0.07 0.03 -0.02 -0.04 1.68 1.58 1r7dA41 LYS 26 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 1r7dA41 LYS 26 HE3 0.09 -0.04 -0.01 -0.04 2.99 2.99 1r7dA41 LEU 27 H -0.09 0.41 -0.27 -0.55 8.37 7.88 1r7dA41 LEU 27 HA -0.04 -0.02 0.63 -0.75 4.35 4.17 1r7dA41 LEU 27 HB2 -0.01 0.02 0.13 -0.04 1.64 1.73 1r7dA41 LEU 27 HB3 -0.03 0.03 0.25 -0.04 1.64 1.86 1r7dA41 LEU 27 HG -0.02 0.01 -0.10 -0.04 1.64 1.49 1r7dA41 LEU 27 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.86 1r7dA41 LEU 27 HD23 0.00 -0.03 -0.01 -0.04 0.89 0.82 1r7dA41 MET 28 H -0.05 0.29 0.21 -0.55 8.47 8.37 1r7dA41 MET 28 HA -0.04 0.04 0.62 -0.75 4.52 4.38 1r7dA41 MET 28 HB2 -0.07 0.11 -0.49 -0.04 2.15 1.66 1r7dA41 MET 28 HB3 -0.05 0.05 -0.10 -0.04 2.03 1.89 1r7dA41 MET 28 HG2 -0.04 -0.02 -0.01 -0.04 2.63 2.51 1r7dA41 MET 28 HG3 -0.04 -0.05 0.17 -0.04 2.56 2.60 1r7dA41 MET 28 HE3 -0.05 -0.05 -0.02 -0.04 2.10 1.94 1r7dA41 PRO 29 HA -0.02 0.08 0.46 -0.51 4.44 4.46 1r7dA41 PRO 29 HB2 -0.02 -0.21 0.19 -0.04 2.28 2.20 1r7dA41 PRO 29 HB3 -0.02 0.02 0.12 -0.04 2.02 2.10 1r7dA41 PRO 29 HG2 -0.02 0.17 -0.01 -0.04 2.03 2.12 1r7dA41 PRO 29 HG3 -0.02 -0.01 0.06 -0.04 2.03 2.02 1r7dA41 PRO 29 HD2 -0.03 0.23 0.13 -0.04 3.68 3.97 1r7dA41 PRO 29 HD3 -0.02 0.10 0.15 -0.04 3.65 3.84 1r7dA41 GLN 30 H -0.02 0.04 0.14 -0.55 8.47 8.09 1r7dA41 GLN 30 HA -0.02 0.11 0.43 -0.75 4.36 4.13 1r7dA41 GLN 30 HB2 -0.01 -0.08 0.15 -0.04 2.15 2.17 1r7dA41 GLN 30 HB3 -0.02 0.01 0.02 -0.04 2.02 1.99 1r7dA41 GLN 30 HG2 -0.02 0.06 0.04 -0.04 2.40 2.45 1r7dA41 GLN 30 HG3 -0.01 -0.03 0.09 -0.04 2.39 2.40 1r7dA41 GLN 30 HE21 -0.01 -0.01 0.03 -0.04 6.97 6.93 1r7dA41 GLN 30 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.65 1r7dA41 LEU 31 H -0.02 -0.04 -0.17 -0.55 8.37 7.59 1r7dA41 LEU 31 HA -0.02 0.21 0.51 -0.75 4.35 4.30 1r7dA41 LEU 31 HB2 -0.02 0.03 0.04 -0.04 1.64 1.65 1r7dA41 LEU 31 HB3 -0.01 -0.03 -0.02 -0.04 1.64 1.54 1r7dA41 LEU 31 HG -0.02 -0.01 0.02 -0.04 1.64 1.59 1r7dA41 LEU 31 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 1r7dA41 LEU 31 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85