============================================================================= 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 -20.196 -0.759 3.323 -99.200 -91.000 TRP6 4 1.020 -18.562 0.035 4.886 -99.200 -91.000 TRP 9 1.040 -10.517 0.427 -2.062 -99.200 -91.000 TRP6 9 1.020 -9.182 0.251 -4.042 -99.200 -91.000 TRP 11 1.040 -9.035 0.231 7.128 -99.200 -91.000 TRP6 11 1.020 -7.412 0.676 8.836 -99.200 -91.000 PHE 19 1.000 3.928 1.345 8.387 -99.200 -91.000 TRP 22 1.040 10.944 3.578 5.828 -99.200 -91.000 TRP6 22 1.020 11.727 1.443 6.586 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r7fA17 SER 1 HA -0.01 -0.09 0.20 -0.75 4.49 3.83 1r7fA17 SER 1 HB2 -0.10 -0.03 0.01 -0.04 3.95 3.79 1r7fA17 SER 1 HB3 0.03 0.05 -0.02 -0.04 3.93 3.96 1r7fA17 GLY 2 H 0.03 0.06 0.07 -0.55 8.43 8.04 1r7fA17 GLY 2 HA2 0.07 0.11 0.59 -0.51 4.01 4.28 1r7fA17 GLY 2 HA3 0.05 0.01 0.35 -0.51 4.01 3.90 1r7fA17 SER 3 H 0.06 0.12 0.16 -0.55 8.46 8.25 1r7fA17 SER 3 HA 0.02 -0.03 0.36 -0.75 4.49 4.09 1r7fA17 SER 3 HB2 0.05 -0.06 -0.37 -0.04 3.95 3.52 1r7fA17 SER 3 HB3 0.08 0.16 0.20 -0.04 3.93 4.32 1r7fA17 TRP 4 H 0.21 0.07 -0.16 -0.55 7.97 7.54 1r7fA17 TRP 4 HA 0.01 0.22 0.84 -0.75 4.62 4.93 1r7fA17 TRP 4 HB2 0.01 0.24 -0.29 -0.04 3.23 3.15 1r7fA17 TRP 4 HB3 0.02 -0.00 0.02 -0.04 3.23 3.23 1r7fA17 TRP 4 HD1 0.01 0.09 -0.06 -0.04 7.22 7.22 1r7fA17 TRP 4 HE1 0.01 0.01 0.01 -0.04 10.20 10.19 1r7fA17 TRP 4 HE3 0.06 -0.04 0.12 -0.04 7.59 7.69 1r7fA17 TRP 4 HZ2 0.01 0.02 0.01 -0.04 7.44 7.45 1r7fA17 TRP 4 HZ3 0.04 -0.02 0.04 -0.04 7.13 7.16 1r7fA17 TRP 4 HH2 0.00 0.02 0.01 -0.04 7.19 7.18 1r7fA17 LEU 5 H 0.05 0.11 0.01 -0.55 8.37 8.00 1r7fA17 LEU 5 HA 0.18 0.16 0.73 -0.75 4.35 4.67 1r7fA17 LEU 5 HB2 0.00 -0.02 0.11 -0.04 1.64 1.69 1r7fA17 LEU 5 HB3 0.02 0.05 0.06 -0.04 1.64 1.73 1r7fA17 LEU 5 HG 0.19 0.05 -0.02 -0.04 1.64 1.82 1r7fA17 LEU 5 HD13 0.11 0.01 -0.02 -0.04 0.93 1.00 1r7fA17 LEU 5 HD23 0.09 0.02 0.00 -0.04 0.89 0.97 1r7fA17 ARG 6 H -0.16 0.13 -0.22 -0.55 8.46 7.66 1r7fA17 ARG 6 HA -0.68 0.11 0.36 -0.75 4.34 3.38 1r7fA17 ARG 6 HB2 -0.21 -0.02 0.05 -0.04 1.90 1.67 1r7fA17 ARG 6 HB3 -0.19 0.06 -0.06 -0.04 1.80 1.58 1r7fA17 ARG 6 HG2 -0.14 0.02 0.10 -0.04 1.67 1.61 1r7fA17 ARG 6 HG3 -0.31 0.00 0.05 -0.04 1.67 1.37 1r7fA17 ARG 6 HD2 -0.09 0.02 0.01 -0.04 3.22 3.11 1r7fA17 ARG 6 HD3 -0.12 0.01 0.00 -0.04 3.22 3.07 1r7fA17 ASP 7 H -0.13 0.01 -0.61 -0.55 8.40 7.13 1r7fA17 ASP 7 HA 0.16 0.24 0.86 -0.75 4.63 5.13 1r7fA17 ASP 7 HB2 -0.32 0.03 -0.08 -0.04 2.71 2.31 1r7fA17 ASP 7 HB3 -0.57 0.04 0.05 -0.04 2.70 2.19 1r7fA17 ILE 8 H 0.05 0.17 0.06 -0.55 8.25 7.98 1r7fA17 ILE 8 HA 0.40 0.08 0.45 -0.75 4.18 4.35 1r7fA17 ILE 8 HB 0.41 0.13 0.23 -0.04 1.89 2.62 1r7fA17 ILE 8 HG12 0.46 -0.01 0.02 -0.04 1.49 1.93 1r7fA17 ILE 8 HG13 0.49 -0.01 0.12 -0.04 1.21 1.76 1r7fA17 ILE 8 HG23 0.30 -0.01 0.01 -0.04 0.93 1.18 1r7fA17 ILE 8 HD13 0.40 0.02 0.03 -0.04 0.88 1.29 1r7fA17 TRP 9 H 0.55 0.34 -0.32 -0.55 7.97 7.99 1r7fA17 TRP 9 HA 0.01 0.07 0.45 -0.75 4.62 4.39 1r7fA17 TRP 9 HB2 -0.00 -0.02 0.07 -0.04 3.23 3.24 1r7fA17 TRP 9 HB3 0.02 0.19 0.15 -0.04 3.23 3.55 1r7fA17 TRP 9 HD1 -0.01 -0.26 -0.61 -0.04 7.22 6.30 1r7fA17 TRP 9 HE1 -0.03 0.17 0.06 -0.04 10.20 10.36 1r7fA17 TRP 9 HE3 -0.01 -0.01 -0.04 -0.04 7.59 7.49 1r7fA17 TRP 9 HZ2 -0.01 0.02 -0.00 -0.04 7.44 7.40 1r7fA17 TRP 9 HZ3 -0.01 0.01 -0.03 -0.04 7.13 7.06 1r7fA17 TRP 9 HH2 -0.01 0.01 -0.02 -0.04 7.19 7.13 1r7fA17 ASP 10 H 0.09 0.32 -0.45 -0.55 8.40 7.81 1r7fA17 ASP 10 HA -0.72 0.06 0.53 -0.75 4.63 3.74 1r7fA17 ASP 10 HB2 -0.08 0.10 0.14 -0.04 2.71 2.82 1r7fA17 ASP 10 HB3 -0.05 0.04 0.02 -0.04 2.70 2.67 1r7fA17 TRP 11 H 0.21 0.30 -0.13 -0.55 7.97 7.80 1r7fA17 TRP 11 HA -0.05 0.05 0.42 -0.75 4.62 4.29 1r7fA17 TRP 11 HB2 0.01 0.01 0.11 -0.04 3.23 3.31 1r7fA17 TRP 11 HB3 0.03 0.04 0.19 -0.04 3.23 3.45 1r7fA17 TRP 11 HD1 0.08 0.07 0.15 -0.04 7.22 7.48 1r7fA17 TRP 11 HE1 0.05 -0.01 -0.02 -0.04 10.20 10.18 1r7fA17 TRP 11 HE3 -0.01 -0.02 0.07 -0.04 7.59 7.59 1r7fA17 TRP 11 HZ2 -0.00 0.01 -0.03 -0.04 7.44 7.38 1r7fA17 TRP 11 HZ3 -0.02 0.00 0.02 -0.04 7.13 7.09 1r7fA17 TRP 11 HH2 -0.03 0.01 -0.01 -0.04 7.19 7.13 1r7fA17 ILE 12 H -0.38 0.25 -0.38 -0.55 8.25 7.19 1r7fA17 ILE 12 HA -1.17 0.12 0.61 -0.75 4.18 2.98 1r7fA17 ILE 12 HB -0.30 0.06 0.13 -0.04 1.89 1.74 1r7fA17 ILE 12 HG12 -1.11 0.01 -0.03 -0.04 1.49 0.32 1r7fA17 ILE 12 HG13 -0.21 -0.00 0.00 -0.04 1.21 0.96 1r7fA17 ILE 12 HG23 -0.25 -0.00 -0.09 -0.04 0.93 0.55 1r7fA17 ILE 12 HD13 -1.04 0.01 -0.01 -0.04 0.88 -0.20 1r7fA17 CYS 13 H -0.34 0.36 -0.14 -0.55 8.50 7.84 1r7fA17 CYS 13 HA -0.21 0.07 0.52 -0.75 4.58 4.20 1r7fA17 CYS 13 HB2 -0.39 0.12 0.18 -0.04 2.97 2.84 1r7fA17 CYS 13 HB3 -0.51 -0.04 0.23 -0.04 2.97 2.61 1r7fA17 GLU 14 H -0.24 0.70 0.04 -0.55 8.60 8.55 1r7fA17 GLU 14 HA -0.11 0.02 0.43 -0.75 4.29 3.87 1r7fA17 GLU 14 HB2 -0.12 0.05 0.18 -0.04 2.09 2.16 1r7fA17 GLU 14 HB3 -0.05 0.03 0.13 -0.04 1.99 2.06 1r7fA17 GLU 14 HG2 -0.03 -0.05 0.02 -0.04 2.34 2.24 1r7fA17 GLU 14 HG3 -0.04 -0.01 0.04 -0.04 2.34 2.28 1r7fA17 VAL 15 H -0.19 0.31 -0.30 -0.55 8.24 7.51 1r7fA17 VAL 15 HA -0.00 0.03 0.42 -0.75 4.13 3.83 1r7fA17 VAL 15 HB -0.14 0.08 0.16 -0.04 2.12 2.18 1r7fA17 VAL 15 HG13 -0.57 -0.03 0.00 -0.04 0.97 0.33 1r7fA17 VAL 15 HG23 -0.12 -0.02 0.04 -0.04 0.95 0.82 1r7fA17 LEU 16 H -0.19 0.28 -0.47 -0.55 8.37 7.45 1r7fA17 LEU 16 HA -0.06 0.06 0.57 -0.75 4.35 4.16 1r7fA17 LEU 16 HB2 -0.20 0.21 0.18 -0.04 1.64 1.78 1r7fA17 LEU 16 HB3 -0.12 0.04 0.11 -0.04 1.64 1.63 1r7fA17 LEU 16 HG -0.04 -0.06 0.11 -0.04 1.64 1.61 1r7fA17 LEU 16 HD13 -0.13 -0.00 0.01 -0.04 0.93 0.77 1r7fA17 LEU 16 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.77 1r7fA17 SER 17 H -0.06 0.47 -0.21 -0.55 8.46 8.12 1r7fA17 SER 17 HA -0.01 0.01 0.45 -0.75 4.49 4.19 1r7fA17 SER 17 HB2 -0.05 0.18 0.31 -0.04 3.95 4.35 1r7fA17 SER 17 HB3 -0.02 -0.04 0.04 -0.04 3.93 3.86 1r7fA17 ASP 18 H 0.04 0.42 -0.06 -0.55 8.40 8.25 1r7fA17 ASP 18 HA 0.04 0.02 0.39 -0.75 4.63 4.33 1r7fA17 ASP 18 HB2 0.07 0.11 0.16 -0.04 2.71 3.00 1r7fA17 ASP 18 HB3 0.04 0.04 -0.03 -0.04 2.70 2.71 1r7fA17 PHE 19 H 0.26 0.20 -0.53 -0.55 8.34 7.72 1r7fA17 PHE 19 HA 0.00 0.04 0.47 -0.75 4.62 4.38 1r7fA17 PHE 19 HB2 -0.05 0.11 0.22 -0.04 3.15 3.40 1r7fA17 PHE 19 HB3 -0.02 -0.01 0.01 -0.04 3.06 3.00 1r7fA17 PHE 19 HD2 -0.07 0.06 0.05 -0.04 7.28 7.27 1r7fA17 PHE 19 HE2 -0.12 -0.01 0.01 -0.04 7.38 7.21 1r7fA17 PHE 19 HZ -0.12 -0.01 -0.00 -0.04 7.32 7.14 1r7fA17 LYS 20 H 0.14 0.71 -0.04 -0.55 8.42 8.68 1r7fA17 LYS 20 HA 0.13 0.01 0.49 -0.75 4.32 4.19 1r7fA17 LYS 20 HB2 0.05 0.12 0.16 -0.04 1.87 2.16 1r7fA17 LYS 20 HB3 0.04 0.03 0.21 -0.04 1.79 2.03 1r7fA17 LYS 20 HG2 0.02 -0.02 -0.01 -0.04 1.46 1.41 1r7fA17 LYS 20 HG3 0.04 -0.04 -0.08 -0.04 1.46 1.33 1r7fA17 LYS 20 HD2 0.05 -0.03 0.03 -0.04 1.69 1.70 1r7fA17 LYS 20 HD3 0.06 0.02 0.04 -0.04 1.68 1.76 1r7fA17 LYS 20 HE2 0.01 0.00 -0.01 -0.04 2.99 2.96 1r7fA17 LYS 20 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1r7fA17 THR 21 H 0.08 0.70 -0.02 -0.55 8.28 8.49 1r7fA17 THR 21 HA 0.03 0.01 0.38 -0.75 4.39 4.06 1r7fA17 THR 21 HB 0.07 0.09 0.14 -0.04 4.32 4.57 1r7fA17 THR 21 HG23 0.02 -0.01 -0.05 -0.04 1.22 1.13 1r7fA17 TRP 22 H 0.22 0.35 -0.34 -0.55 7.97 7.65 1r7fA17 TRP 22 HA -0.05 0.03 0.45 -0.75 4.62 4.30 1r7fA17 TRP 22 HB2 -0.13 0.05 0.14 -0.04 3.23 3.24 1r7fA17 TRP 22 HB3 -0.15 0.11 0.16 -0.04 3.23 3.31 1r7fA17 TRP 22 HD1 -0.10 -0.01 0.02 -0.04 7.22 7.09 1r7fA17 TRP 22 HE1 -0.07 -0.01 -0.01 -0.04 10.20 10.07 1r7fA17 TRP 22 HE3 -0.05 0.09 -0.40 -0.04 7.59 7.19 1r7fA17 TRP 22 HZ2 -0.04 -0.01 -0.02 -0.04 7.44 7.33 1r7fA17 TRP 22 HZ3 -0.01 0.00 -0.09 -0.04 7.13 7.00 1r7fA17 TRP 22 HH2 -0.02 0.01 -0.04 -0.04 7.19 7.09 1r7fA17 LEU 23 H 0.36 0.53 -0.09 -0.55 8.37 8.63 1r7fA17 LEU 23 HA 0.30 0.02 0.36 -0.75 4.35 4.27 1r7fA17 LEU 23 HB2 0.24 0.23 0.30 -0.04 1.64 2.37 1r7fA17 LEU 23 HB3 0.14 -0.04 0.01 -0.04 1.64 1.71 1r7fA17 LEU 23 HG 0.21 -0.04 0.02 -0.04 1.64 1.79 1r7fA17 LEU 23 HD13 0.30 -0.02 0.02 -0.04 0.93 1.19 1r7fA17 LEU 23 HD23 0.45 0.01 0.04 -0.04 0.89 1.35 1r7fA17 LYS 24 H 0.05 0.72 -0.19 -0.55 8.42 8.45 1r7fA17 LYS 24 HA -0.02 0.01 0.53 -0.75 4.32 4.08 1r7fA17 LYS 24 HB2 0.02 0.11 0.12 -0.04 1.87 2.07 1r7fA17 LYS 24 HB3 -0.02 0.03 0.06 -0.04 1.79 1.82 1r7fA17 LYS 24 HG2 -0.01 -0.04 -0.01 -0.04 1.46 1.36 1r7fA17 LYS 24 HG3 -0.02 0.01 0.05 -0.04 1.46 1.46 1r7fA17 LYS 24 HD2 0.01 0.00 0.00 -0.04 1.69 1.67 1r7fA17 LYS 24 HD3 0.00 -0.04 0.00 -0.04 1.68 1.61 1r7fA17 LYS 24 HE2 -0.01 0.01 0.05 -0.04 2.99 3.00 1r7fA17 LYS 24 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 1r7fA17 ALA 25 H -0.10 0.51 -0.11 -0.55 8.40 8.15 1r7fA17 ALA 25 HA -0.12 -0.01 0.44 -0.75 4.34 3.89 1r7fA17 ALA 25 HB3 -0.19 -0.02 0.16 -0.04 1.41 1.32 1r7fA17 LYS 26 H -0.47 0.59 -0.14 -0.55 8.42 7.84 1r7fA17 LYS 26 HA -0.37 0.02 0.55 -0.75 4.32 3.76 1r7fA17 LYS 26 HB2 -1.45 -0.07 0.08 -0.04 1.87 0.38 1r7fA17 LYS 26 HB3 -0.95 0.03 0.00 -0.04 1.79 0.83 1r7fA17 LYS 26 HG2 -0.36 -0.01 0.12 -0.04 1.46 1.17 1r7fA17 LYS 26 HG3 -0.71 -0.10 0.00 -0.04 1.46 0.62 1r7fA17 LYS 26 HD2 -0.18 -0.10 -0.11 -0.04 1.69 1.26 1r7fA17 LYS 26 HD3 -0.23 0.22 -0.47 -0.04 1.68 1.16 1r7fA17 LYS 26 HE2 -0.07 -0.08 0.02 -0.04 2.99 2.82 1r7fA17 LYS 26 HE3 0.02 -0.08 -0.00 -0.04 2.99 2.88 1r7fA17 LEU 27 H -0.19 0.14 -0.49 -0.55 8.37 7.29 1r7fA17 LEU 27 HA -0.06 -0.05 0.42 -0.75 4.35 3.91 1r7fA17 LEU 27 HB2 -0.09 0.26 -0.21 -0.04 1.64 1.55 1r7fA17 LEU 27 HB3 -0.05 -0.12 -0.02 -0.04 1.64 1.41 1r7fA17 LEU 27 HG -0.07 0.16 0.04 -0.04 1.64 1.73 1r7fA17 LEU 27 HD13 -0.09 0.00 -0.21 -0.04 0.93 0.59 1r7fA17 LEU 27 HD23 -0.04 -0.05 -0.02 -0.04 0.89 0.74 1r7fA17 MET 28 H -0.00 0.11 0.11 -0.55 8.47 8.14 1r7fA17 MET 28 HA 0.03 0.18 0.77 -0.75 4.52 4.73 1r7fA17 MET 28 HB2 0.08 -0.02 0.10 -0.04 2.15 2.27 1r7fA17 MET 28 HB3 0.05 -0.04 0.16 -0.04 2.03 2.15 1r7fA17 MET 28 HG2 0.07 0.08 0.04 -0.04 2.63 2.78 1r7fA17 MET 28 HG3 0.14 -0.02 0.01 -0.04 2.56 2.65 1r7fA17 MET 28 HE3 0.04 0.00 -0.03 -0.04 2.10 2.07 1r7fA17 PRO 29 HA 0.00 0.09 0.39 -0.51 4.44 4.41 1r7fA17 PRO 29 HB2 0.01 0.00 -0.04 -0.04 2.28 2.21 1r7fA17 PRO 29 HB3 -0.00 0.05 0.06 -0.04 2.02 2.09 1r7fA17 PRO 29 HG2 0.02 -0.04 -0.07 -0.04 2.03 1.90 1r7fA17 PRO 29 HG3 0.00 0.07 0.04 -0.04 2.03 2.10 1r7fA17 PRO 29 HD2 0.03 0.02 0.23 -0.04 3.68 3.91 1r7fA17 PRO 29 HD3 -0.00 0.46 0.23 -0.04 3.65 4.30 1r7fA17 GLN 30 H 0.01 0.13 0.08 -0.55 8.47 8.14 1r7fA17 GLN 30 HA 0.02 0.09 0.55 -0.75 4.36 4.26 1r7fA17 GLN 30 HB2 0.01 -0.03 0.20 -0.04 2.15 2.29 1r7fA17 GLN 30 HB3 0.01 0.02 0.17 -0.04 2.02 2.18 1r7fA17 GLN 30 HG2 0.01 -0.01 0.02 -0.04 2.40 2.39 1r7fA17 GLN 30 HG3 0.01 0.04 0.02 -0.04 2.39 2.42 1r7fA17 GLN 30 HE21 0.01 0.06 -0.07 -0.04 6.97 6.94 1r7fA17 GLN 30 HE22 0.01 0.00 -0.01 -0.04 7.69 7.65 1r7fA17 LEU 31 H 0.02 0.30 0.05 -0.55 8.37 8.19 1r7fA17 LEU 31 HA 0.01 0.21 0.65 -0.75 4.35 4.47 1r7fA17 LEU 31 HB2 0.02 0.02 -0.29 -0.04 1.64 1.36 1r7fA17 LEU 31 HB3 0.03 0.01 0.01 -0.04 1.64 1.64 1r7fA17 LEU 31 HG 0.02 -0.01 0.03 -0.04 1.64 1.64 1r7fA17 LEU 31 HD13 0.01 0.03 -0.14 -0.04 0.93 0.79 1r7fA17 LEU 31 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.85