============================================================================= 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 -20.919 -1.224 2.844 -99.200 -91.000 TRP6 4 1.020 -19.909 -2.492 4.615 -99.200 -91.000 TRP 9 1.040 -11.943 -3.862 0.641 -99.200 -91.000 TRP6 9 1.020 -12.636 -5.060 -1.316 -99.200 -91.000 TRP 11 1.040 -8.699 1.539 6.897 -99.200 -91.000 TRP6 11 1.020 -6.753 1.991 8.222 -99.200 -91.000 PHE 19 1.000 5.154 0.360 8.356 -99.200 -91.000 TRP 22 1.040 9.985 5.792 5.048 -99.200 -91.000 TRP6 22 1.020 11.536 4.427 6.259 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r7fA6 SER 1 HA -0.08 -0.01 0.15 -0.75 4.49 3.80 1r7fA6 SER 1 HB2 -0.08 -0.07 0.03 -0.04 3.95 3.79 1r7fA6 SER 1 HB3 -0.08 0.01 0.04 -0.04 3.93 3.87 1r7fA6 GLY 2 H -0.05 0.07 0.08 -0.55 8.43 7.98 1r7fA6 GLY 2 HA2 -0.01 -0.01 0.30 -0.51 4.01 3.78 1r7fA6 GLY 2 HA3 -0.01 0.04 0.55 -0.51 4.01 4.08 1r7fA6 SER 3 H 0.03 -0.01 0.13 -0.55 8.46 8.06 1r7fA6 SER 3 HA -0.06 0.27 0.89 -0.75 4.49 4.84 1r7fA6 SER 3 HB2 0.05 0.03 0.05 -0.04 3.95 4.04 1r7fA6 SER 3 HB3 0.02 0.08 -0.07 -0.04 3.93 3.91 1r7fA6 TRP 4 H 0.17 -0.01 0.23 -0.55 7.97 7.81 1r7fA6 TRP 4 HA -0.05 0.30 0.58 -0.75 4.62 4.70 1r7fA6 TRP 4 HB2 -0.07 0.06 -0.34 -0.04 3.23 2.84 1r7fA6 TRP 4 HB3 -0.13 -0.16 0.14 -0.04 3.23 3.03 1r7fA6 TRP 4 HD1 -0.06 0.01 0.01 -0.04 7.22 7.14 1r7fA6 TRP 4 HE1 -0.04 0.03 0.04 -0.04 10.20 10.18 1r7fA6 TRP 4 HE3 -0.06 -0.05 0.02 -0.04 7.59 7.46 1r7fA6 TRP 4 HZ2 -0.02 0.02 0.03 -0.04 7.44 7.43 1r7fA6 TRP 4 HZ3 0.00 0.02 -0.00 -0.04 7.13 7.10 1r7fA6 TRP 4 HH2 -0.00 0.03 0.02 -0.04 7.19 7.19 1r7fA6 LEU 5 H -0.25 0.29 0.19 -0.55 8.37 8.05 1r7fA6 LEU 5 HA -0.34 0.07 0.43 -0.75 4.35 3.75 1r7fA6 LEU 5 HB2 -0.90 0.01 0.19 -0.04 1.64 0.91 1r7fA6 LEU 5 HB3 -1.65 0.07 0.01 -0.04 1.64 0.03 1r7fA6 LEU 5 HG -0.60 0.00 0.08 -0.04 1.64 1.08 1r7fA6 LEU 5 HD13 -0.75 0.01 0.06 -0.04 0.93 0.21 1r7fA6 LEU 5 HD23 -0.56 0.03 0.03 -0.04 0.89 0.35 1r7fA6 ARG 6 H -0.17 0.08 -0.30 -0.55 8.46 7.51 1r7fA6 ARG 6 HA -0.13 0.11 0.37 -0.75 4.34 3.93 1r7fA6 ARG 6 HB2 -0.08 0.04 0.09 -0.04 1.90 1.91 1r7fA6 ARG 6 HB3 0.01 -0.09 0.05 -0.04 1.80 1.73 1r7fA6 ARG 6 HG2 0.01 0.03 -0.02 -0.04 1.67 1.65 1r7fA6 ARG 6 HG3 0.03 0.03 -0.12 -0.04 1.67 1.56 1r7fA6 ARG 6 HD2 -0.04 -0.02 0.07 -0.04 3.22 3.19 1r7fA6 ARG 6 HD3 -0.01 0.03 0.02 -0.04 3.22 3.22 1r7fA6 ASP 7 H 0.06 0.19 -0.23 -0.55 8.40 7.88 1r7fA6 ASP 7 HA 0.12 0.20 0.81 -0.75 4.63 5.00 1r7fA6 ASP 7 HB2 0.08 0.06 0.06 -0.04 2.71 2.86 1r7fA6 ASP 7 HB3 0.10 -0.14 0.24 -0.04 2.70 2.86 1r7fA6 ILE 8 H 0.15 0.66 0.21 -0.55 8.25 8.72 1r7fA6 ILE 8 HA 0.46 0.08 0.41 -0.75 4.18 4.38 1r7fA6 ILE 8 HB 0.24 0.09 -0.09 -0.04 1.89 2.08 1r7fA6 ILE 8 HG12 0.33 0.02 -0.05 -0.04 1.49 1.75 1r7fA6 ILE 8 HG13 0.43 0.00 0.04 -0.04 1.21 1.64 1r7fA6 ILE 8 HG23 0.32 -0.01 -0.13 -0.04 0.93 1.08 1r7fA6 ILE 8 HD13 0.17 0.01 -0.06 -0.04 0.88 0.96 1r7fA6 TRP 9 H 0.23 0.55 -0.12 -0.55 7.97 8.08 1r7fA6 TRP 9 HA -0.02 0.05 0.45 -0.75 4.62 4.35 1r7fA6 TRP 9 HB2 0.03 0.19 0.13 -0.04 3.23 3.54 1r7fA6 TRP 9 HB3 -0.01 -0.01 -0.01 -0.04 3.23 3.16 1r7fA6 TRP 9 HD1 0.03 -0.05 -0.14 -0.04 7.22 7.03 1r7fA6 TRP 9 HE1 -0.03 0.02 0.00 -0.04 10.20 10.15 1r7fA6 TRP 9 HE3 -0.02 0.02 -0.03 -0.04 7.59 7.53 1r7fA6 TRP 9 HZ2 -0.08 0.01 0.00 -0.04 7.44 7.34 1r7fA6 TRP 9 HZ3 -0.04 0.02 -0.02 -0.04 7.13 7.05 1r7fA6 TRP 9 HH2 -0.06 0.02 -0.01 -0.04 7.19 7.10 1r7fA6 ASP 10 H 0.27 0.21 -0.33 -0.55 8.40 7.99 1r7fA6 ASP 10 HA 0.12 0.03 0.41 -0.75 4.63 4.43 1r7fA6 ASP 10 HB2 0.18 0.11 0.23 -0.04 2.71 3.18 1r7fA6 ASP 10 HB3 0.15 -0.01 0.04 -0.04 2.70 2.83 1r7fA6 TRP 11 H 0.36 0.45 -0.26 -0.55 7.97 7.97 1r7fA6 TRP 11 HA 0.06 0.02 0.45 -0.75 4.62 4.40 1r7fA6 TRP 11 HB2 0.06 -0.02 0.09 -0.04 3.23 3.31 1r7fA6 TRP 11 HB3 0.09 0.12 0.19 -0.04 3.23 3.59 1r7fA6 TRP 11 HD1 0.11 0.00 0.16 -0.04 7.22 7.45 1r7fA6 TRP 11 HE1 0.07 -0.01 -0.02 -0.04 10.20 10.20 1r7fA6 TRP 11 HE3 0.04 -0.04 0.04 -0.04 7.59 7.59 1r7fA6 TRP 11 HZ2 0.02 0.01 -0.03 -0.04 7.44 7.40 1r7fA6 TRP 11 HZ3 0.02 -0.00 0.01 -0.04 7.13 7.12 1r7fA6 TRP 11 HH2 0.01 0.02 -0.02 -0.04 7.19 7.15 1r7fA6 ILE 12 H -0.36 0.42 -0.15 -0.55 8.25 7.60 1r7fA6 ILE 12 HA -1.35 0.05 0.48 -0.75 4.18 2.61 1r7fA6 ILE 12 HB -0.28 0.09 0.22 -0.04 1.89 1.88 1r7fA6 ILE 12 HG12 -0.93 0.05 0.06 -0.04 1.49 0.63 1r7fA6 ILE 12 HG13 -0.18 -0.02 0.02 -0.04 1.21 1.00 1r7fA6 ILE 12 HG23 -0.30 -0.01 -0.08 -0.04 0.93 0.51 1r7fA6 ILE 12 HD13 -0.93 -0.00 0.00 -0.04 0.88 -0.09 1r7fA6 CYS 13 H -0.14 0.66 -0.07 -0.55 8.50 8.40 1r7fA6 CYS 13 HA -0.13 0.03 0.48 -0.75 4.58 4.21 1r7fA6 CYS 13 HB2 -0.06 0.04 0.11 -0.04 2.97 3.02 1r7fA6 CYS 13 HB3 0.00 0.02 0.16 -0.04 2.97 3.11 1r7fA6 GLU 14 H -0.02 0.66 -0.10 -0.55 8.60 8.59 1r7fA6 GLU 14 HA 0.03 0.01 0.49 -0.75 4.29 4.07 1r7fA6 GLU 14 HB2 0.08 0.08 0.18 -0.04 2.09 2.39 1r7fA6 GLU 14 HB3 0.12 0.03 0.20 -0.04 1.99 2.29 1r7fA6 GLU 14 HG2 0.08 -0.07 -0.01 -0.04 2.34 2.30 1r7fA6 GLU 14 HG3 0.08 -0.01 0.03 -0.04 2.34 2.39 1r7fA6 VAL 15 H -0.07 0.55 -0.04 -0.55 8.24 8.13 1r7fA6 VAL 15 HA 0.09 0.01 0.40 -0.75 4.13 3.87 1r7fA6 VAL 15 HB 0.08 0.08 0.20 -0.04 2.12 2.44 1r7fA6 VAL 15 HG13 -0.75 -0.02 0.04 -0.04 0.97 0.21 1r7fA6 VAL 15 HG23 0.15 -0.02 0.03 -0.04 0.95 1.07 1r7fA6 LEU 16 H -0.15 0.33 -0.46 -0.55 8.37 7.55 1r7fA6 LEU 16 HA -0.04 0.07 0.58 -0.75 4.35 4.20 1r7fA6 LEU 16 HB2 -0.18 0.06 0.13 -0.04 1.64 1.61 1r7fA6 LEU 16 HB3 -0.11 0.06 0.18 -0.04 1.64 1.73 1r7fA6 LEU 16 HG -0.04 -0.06 0.04 -0.04 1.64 1.54 1r7fA6 LEU 16 HD13 -0.12 -0.00 0.01 -0.04 0.93 0.77 1r7fA6 LEU 16 HD23 -0.06 -0.00 -0.09 -0.04 0.89 0.70 1r7fA6 SER 17 H -0.02 0.60 -0.02 -0.55 8.46 8.47 1r7fA6 SER 17 HA 0.03 -0.01 0.45 -0.75 4.49 4.21 1r7fA6 SER 17 HB2 0.00 0.09 0.22 -0.04 3.95 4.22 1r7fA6 SER 17 HB3 0.03 0.03 0.27 -0.04 3.93 4.22 1r7fA6 ASP 18 H 0.07 0.71 -0.10 -0.55 8.40 8.54 1r7fA6 ASP 18 HA 0.09 -0.01 0.40 -0.75 4.63 4.36 1r7fA6 ASP 18 HB2 0.08 0.15 0.15 -0.04 2.71 3.04 1r7fA6 ASP 18 HB3 0.11 0.06 0.05 -0.04 2.70 2.89 1r7fA6 PHE 19 H 0.22 0.31 -0.40 -0.55 8.34 7.91 1r7fA6 PHE 19 HA 0.03 0.01 0.44 -0.75 4.62 4.35 1r7fA6 PHE 19 HB2 -0.01 0.21 0.23 -0.04 3.15 3.54 1r7fA6 PHE 19 HB3 0.00 0.08 0.13 -0.04 3.06 3.23 1r7fA6 PHE 19 HD2 -0.01 0.01 -0.05 -0.04 7.28 7.19 1r7fA6 PHE 19 HE2 -0.04 -0.01 0.01 -0.04 7.38 7.30 1r7fA6 PHE 19 HZ -0.06 -0.00 0.01 -0.04 7.32 7.22 1r7fA6 LYS 20 H 0.19 0.53 -0.14 -0.55 8.42 8.44 1r7fA6 LYS 20 HA 0.17 0.03 0.54 -0.75 4.32 4.30 1r7fA6 LYS 20 HB2 0.10 0.09 0.13 -0.04 1.87 2.15 1r7fA6 LYS 20 HB3 0.07 0.04 0.14 -0.04 1.79 2.00 1r7fA6 LYS 20 HG2 0.06 -0.05 0.04 -0.04 1.46 1.46 1r7fA6 LYS 20 HG3 0.07 -0.01 0.04 -0.04 1.46 1.52 1r7fA6 LYS 20 HD2 0.02 0.00 -0.01 -0.04 1.69 1.66 1r7fA6 LYS 20 HD3 0.03 -0.00 -0.05 -0.04 1.68 1.61 1r7fA6 LYS 20 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1r7fA6 LYS 20 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 1r7fA6 THR 21 H 0.10 0.83 0.02 -0.55 8.28 8.68 1r7fA6 THR 21 HA 0.04 -0.00 0.40 -0.75 4.39 4.08 1r7fA6 THR 21 HB 0.09 0.07 0.20 -0.04 4.32 4.64 1r7fA6 THR 21 HG23 0.04 -0.02 -0.04 -0.04 1.22 1.15 1r7fA6 TRP 22 H 0.22 0.49 -0.21 -0.55 7.97 7.92 1r7fA6 TRP 22 HA -0.05 0.03 0.42 -0.75 4.62 4.26 1r7fA6 TRP 22 HB2 -0.10 0.07 0.15 -0.04 3.23 3.31 1r7fA6 TRP 22 HB3 -0.20 0.08 0.16 -0.04 3.23 3.22 1r7fA6 TRP 22 HD1 -0.06 -0.01 0.02 -0.04 7.22 7.12 1r7fA6 TRP 22 HE1 -0.05 -0.01 -0.01 -0.04 10.20 10.09 1r7fA6 TRP 22 HE3 -0.18 0.06 -0.32 -0.04 7.59 7.10 1r7fA6 TRP 22 HZ2 -0.05 -0.01 -0.02 -0.04 7.44 7.33 1r7fA6 TRP 22 HZ3 -0.09 0.01 -0.03 -0.04 7.13 6.97 1r7fA6 TRP 22 HH2 -0.05 0.03 -0.02 -0.04 7.19 7.10 1r7fA6 LEU 23 H 0.29 0.41 -0.14 -0.55 8.37 8.39 1r7fA6 LEU 23 HA 0.20 0.01 0.41 -0.75 4.35 4.20 1r7fA6 LEU 23 HB2 0.17 0.23 0.27 -0.04 1.64 2.27 1r7fA6 LEU 23 HB3 0.12 -0.01 0.02 -0.04 1.64 1.72 1r7fA6 LEU 23 HG 0.17 -0.01 0.05 -0.04 1.64 1.81 1r7fA6 LEU 23 HD13 0.23 -0.01 0.07 -0.04 0.93 1.18 1r7fA6 LEU 23 HD23 0.15 0.01 0.06 -0.04 0.89 1.07 1r7fA6 LYS 24 H 0.04 0.65 -0.19 -0.55 8.42 8.36 1r7fA6 LYS 24 HA -0.03 0.01 0.48 -0.75 4.32 4.03 1r7fA6 LYS 24 HB2 0.02 0.17 0.15 -0.04 1.87 2.17 1r7fA6 LYS 24 HB3 -0.01 0.03 0.07 -0.04 1.79 1.83 1r7fA6 LYS 24 HG2 -0.01 -0.04 -0.00 -0.04 1.46 1.37 1r7fA6 LYS 24 HG3 -0.02 -0.00 0.07 -0.04 1.46 1.46 1r7fA6 LYS 24 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.67 1r7fA6 LYS 24 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 1r7fA6 LYS 24 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1r7fA6 LYS 24 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1r7fA6 ALA 25 H -0.11 0.55 -0.15 -0.55 8.40 8.14 1r7fA6 ALA 25 HA -0.12 -0.01 0.46 -0.75 4.34 3.92 1r7fA6 ALA 25 HB3 -0.20 -0.01 0.15 -0.04 1.41 1.31 1r7fA6 LYS 26 H -0.42 0.49 -0.21 -0.55 8.42 7.73 1r7fA6 LYS 26 HA -0.33 0.07 0.57 -0.75 4.32 3.88 1r7fA6 LYS 26 HB2 -0.98 0.15 0.12 -0.04 1.87 1.13 1r7fA6 LYS 26 HB3 -0.53 -0.06 0.01 -0.04 1.79 1.16 1r7fA6 LYS 26 HG2 -1.16 -0.06 0.00 -0.04 1.46 0.20 1r7fA6 LYS 26 HG3 -0.55 -0.00 -0.00 -0.04 1.46 0.87 1r7fA6 LYS 26 HD2 -0.82 -0.09 -0.12 -0.04 1.69 0.62 1r7fA6 LYS 26 HD3 -2.71 0.02 0.02 -0.04 1.68 -1.03 1r7fA6 LYS 26 HE2 -0.81 -0.05 -0.01 -0.04 2.99 2.08 1r7fA6 LYS 26 HE3 -0.54 -0.03 -0.02 -0.04 2.99 2.36 1r7fA6 LEU 27 H -0.16 0.19 -0.49 -0.55 8.37 7.36 1r7fA6 LEU 27 HA -0.06 -0.03 0.32 -0.75 4.35 3.83 1r7fA6 LEU 27 HB2 -0.09 0.01 -0.68 -0.04 1.64 0.84 1r7fA6 LEU 27 HB3 -0.06 -0.01 0.20 -0.04 1.64 1.73 1r7fA6 LEU 27 HG -0.04 -0.08 -0.00 -0.04 1.64 1.48 1r7fA6 LEU 27 HD13 -0.03 -0.02 0.05 -0.04 0.93 0.89 1r7fA6 LEU 27 HD23 -0.06 0.02 0.02 -0.04 0.89 0.84 1r7fA6 MET 28 H -0.06 0.28 -0.11 -0.55 8.47 8.03 1r7fA6 MET 28 HA 0.06 -0.06 0.33 -0.75 4.52 4.09 1r7fA6 MET 28 HB2 0.01 -0.10 -0.43 -0.04 2.15 1.58 1r7fA6 MET 28 HB3 0.01 0.05 0.26 -0.04 2.03 2.31 1r7fA6 MET 28 HG2 0.04 -0.06 -0.00 -0.04 2.63 2.56 1r7fA6 MET 28 HG3 0.07 0.05 0.01 -0.04 2.56 2.64 1r7fA6 MET 28 HE3 0.04 -0.02 -0.02 -0.04 2.10 2.06 1r7fA6 PRO 29 HA -0.02 0.14 0.37 -0.51 4.44 4.42 1r7fA6 PRO 29 HB2 0.07 0.00 0.09 -0.04 2.28 2.40 1r7fA6 PRO 29 HB3 -0.06 0.05 0.09 -0.04 2.02 2.05 1r7fA6 PRO 29 HG2 0.28 0.07 -0.06 -0.04 2.03 2.28 1r7fA6 PRO 29 HG3 0.07 0.00 0.02 -0.04 2.03 2.07 1r7fA6 PRO 29 HD2 0.18 0.03 0.10 -0.04 3.68 3.96 1r7fA6 PRO 29 HD3 -0.15 0.07 0.00 -0.04 3.65 3.54 1r7fA6 GLN 30 H 0.03 0.06 0.12 -0.55 8.47 8.13 1r7fA6 GLN 30 HA 0.03 0.01 0.38 -0.75 4.36 4.02 1r7fA6 GLN 30 HB2 0.02 -0.02 0.04 -0.04 2.15 2.16 1r7fA6 GLN 30 HB3 0.02 0.01 0.14 -0.04 2.02 2.15 1r7fA6 GLN 30 HG2 0.05 -0.05 0.13 -0.04 2.40 2.49 1r7fA6 GLN 30 HG3 0.04 0.03 -0.07 -0.04 2.39 2.34 1r7fA6 GLN 30 HE21 0.03 -0.00 0.06 -0.04 6.97 7.01 1r7fA6 GLN 30 HE22 0.02 -0.00 0.03 -0.04 7.69 7.69 1r7fA6 LEU 31 H 0.03 0.06 0.09 -0.55 8.37 8.01 1r7fA6 LEU 31 HA 0.04 0.21 0.63 -0.75 4.35 4.48 1r7fA6 LEU 31 HB2 0.05 0.18 -0.20 -0.04 1.64 1.64 1r7fA6 LEU 31 HB3 0.04 -0.03 0.05 -0.04 1.64 1.66 1r7fA6 LEU 31 HG 0.05 0.03 0.03 -0.04 1.64 1.71 1r7fA6 LEU 31 HD13 0.07 0.01 -0.04 -0.04 0.93 0.92 1r7fA6 LEU 31 HD23 0.03 -0.02 0.02 -0.04 0.89 0.88