============================================================================= 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 -18.191 3.200 5.290 -99.200 -91.000 TRP6 4 1.020 -15.818 3.380 5.563 -99.200 -91.000 TRP 9 1.040 -12.216 -3.480 0.064 -99.200 -91.000 TRP6 9 1.020 -13.954 -3.759 -1.564 -99.200 -91.000 TRP 11 1.040 -7.886 1.515 7.437 -99.200 -91.000 TRP6 11 1.020 -9.154 -0.012 8.779 -99.200 -91.000 PHE 19 1.000 4.845 -1.939 6.188 -99.200 -91.000 TRP 22 1.040 9.964 1.404 7.032 -99.200 -91.000 TRP6 22 1.020 10.005 -0.990 7.137 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r7fA2 SER 1 HA 0.03 0.03 0.22 -0.75 4.49 4.02 1r7fA2 SER 1 HB2 0.08 0.07 0.07 -0.04 3.95 4.13 1r7fA2 SER 1 HB3 0.11 -0.18 0.06 -0.04 3.93 3.88 1r7fA2 GLY 2 H 0.05 0.17 -0.02 -0.55 8.43 8.08 1r7fA2 GLY 2 HA2 0.01 0.03 0.33 -0.51 4.01 3.87 1r7fA2 GLY 2 HA3 0.02 0.22 0.84 -0.51 4.01 4.58 1r7fA2 SER 3 H 0.06 0.11 -0.36 -0.55 8.46 7.72 1r7fA2 SER 3 HA 0.04 0.18 0.50 -0.75 4.49 4.45 1r7fA2 SER 3 HB2 0.01 0.12 0.08 -0.04 3.95 4.12 1r7fA2 SER 3 HB3 0.03 -0.01 0.16 -0.04 3.93 4.08 1r7fA2 TRP 4 H 0.09 0.13 0.10 -0.55 7.97 7.74 1r7fA2 TRP 4 HA -0.10 0.01 0.34 -0.75 4.62 4.11 1r7fA2 TRP 4 HB2 -0.06 -0.04 -0.47 -0.04 3.23 2.62 1r7fA2 TRP 4 HB3 -0.06 0.19 0.09 -0.04 3.23 3.40 1r7fA2 TRP 4 HD1 -0.04 0.01 0.01 -0.04 7.22 7.16 1r7fA2 TRP 4 HE1 -0.03 0.05 0.00 -0.04 10.20 10.18 1r7fA2 TRP 4 HE3 -0.02 0.03 0.11 -0.04 7.59 7.67 1r7fA2 TRP 4 HZ2 -0.03 0.05 -0.02 -0.04 7.44 7.40 1r7fA2 TRP 4 HZ3 0.11 0.01 -0.12 -0.04 7.13 7.09 1r7fA2 TRP 4 HH2 -0.01 0.05 -0.07 -0.04 7.19 7.12 1r7fA2 LEU 5 H -0.14 0.06 -0.41 -0.55 8.37 7.33 1r7fA2 LEU 5 HA -0.35 0.16 0.51 -0.75 4.35 3.92 1r7fA2 LEU 5 HB2 -0.36 0.05 0.07 -0.04 1.64 1.36 1r7fA2 LEU 5 HB3 -0.14 0.11 0.03 -0.04 1.64 1.60 1r7fA2 LEU 5 HG -0.32 -0.23 0.03 -0.04 1.64 1.08 1r7fA2 LEU 5 HD13 -0.37 0.02 -0.20 -0.04 0.93 0.34 1r7fA2 LEU 5 HD23 -0.05 0.02 -0.00 -0.04 0.89 0.82 1r7fA2 ARG 6 H -0.52 0.03 -0.20 -0.55 8.46 7.21 1r7fA2 ARG 6 HA -1.05 0.17 0.52 -0.75 4.34 3.23 1r7fA2 ARG 6 HB2 -0.14 0.08 0.08 -0.04 1.90 1.88 1r7fA2 ARG 6 HB3 -0.28 -0.01 0.06 -0.04 1.80 1.53 1r7fA2 ARG 6 HG2 -0.47 -0.19 -0.05 -0.04 1.67 0.92 1r7fA2 ARG 6 HG3 -0.30 0.07 -0.26 -0.04 1.67 1.14 1r7fA2 ARG 6 HD2 -0.12 0.07 -0.01 -0.04 3.22 3.12 1r7fA2 ARG 6 HD3 -0.17 -0.05 0.02 -0.04 3.22 2.97 1r7fA2 ASP 7 H -0.80 0.09 -0.42 -0.55 8.40 6.71 1r7fA2 ASP 7 HA -0.48 0.19 0.73 -0.75 4.63 4.31 1r7fA2 ASP 7 HB2 -3.39 0.11 0.08 -0.04 2.71 -0.53 1r7fA2 ASP 7 HB3 -1.55 0.04 0.05 -0.04 2.70 1.20 1r7fA2 ILE 8 H -0.47 0.31 -0.02 -0.55 8.25 7.52 1r7fA2 ILE 8 HA 0.61 0.05 0.42 -0.75 4.18 4.50 1r7fA2 ILE 8 HB 0.33 0.18 0.20 -0.04 1.89 2.56 1r7fA2 ILE 8 HG12 0.22 -0.05 0.00 -0.04 1.49 1.63 1r7fA2 ILE 8 HG13 0.86 -0.01 0.10 -0.04 1.21 2.12 1r7fA2 ILE 8 HG23 -0.37 0.02 -0.00 -0.04 0.93 0.54 1r7fA2 ILE 8 HD13 0.24 0.02 0.02 -0.04 0.88 1.12 1r7fA2 TRP 9 H -0.30 0.19 -0.49 -0.55 7.97 6.83 1r7fA2 TRP 9 HA -0.05 0.05 0.37 -0.75 4.62 4.24 1r7fA2 TRP 9 HB2 -0.05 0.07 -0.00 -0.04 3.23 3.20 1r7fA2 TRP 9 HB3 -0.04 0.01 -0.01 -0.04 3.23 3.15 1r7fA2 TRP 9 HD1 -0.05 -0.04 -0.05 -0.04 7.22 7.04 1r7fA2 TRP 9 HE1 -0.02 -0.02 0.01 -0.04 10.20 10.13 1r7fA2 TRP 9 HE3 -0.05 0.04 0.06 -0.04 7.59 7.60 1r7fA2 TRP 9 HZ2 -0.01 -0.02 -0.02 -0.04 7.44 7.34 1r7fA2 TRP 9 HZ3 -0.04 -0.02 0.00 -0.04 7.13 7.03 1r7fA2 TRP 9 HH2 -0.02 -0.02 -0.05 -0.04 7.19 7.05 1r7fA2 ASP 10 H 0.14 0.23 -0.32 -0.55 8.40 7.89 1r7fA2 ASP 10 HA 0.12 0.03 0.35 -0.75 4.63 4.38 1r7fA2 ASP 10 HB2 0.05 0.01 0.13 -0.04 2.71 2.86 1r7fA2 ASP 10 HB3 0.06 0.22 0.16 -0.04 2.70 3.10 1r7fA2 TRP 11 H 0.35 0.29 -0.35 -0.55 7.97 7.71 1r7fA2 TRP 11 HA 0.09 0.02 0.39 -0.75 4.62 4.37 1r7fA2 TRP 11 HB2 0.18 -0.02 0.12 -0.04 3.23 3.46 1r7fA2 TRP 11 HB3 0.15 0.28 0.25 -0.04 3.23 3.87 1r7fA2 TRP 11 HD1 0.06 -0.07 -0.06 -0.04 7.22 7.11 1r7fA2 TRP 11 HE1 0.02 -0.01 -0.04 -0.04 10.20 10.13 1r7fA2 TRP 11 HE3 0.17 -0.02 0.08 -0.04 7.59 7.78 1r7fA2 TRP 11 HZ2 0.01 0.00 -0.01 -0.04 7.44 7.40 1r7fA2 TRP 11 HZ3 0.05 0.00 0.02 -0.04 7.13 7.16 1r7fA2 TRP 11 HH2 0.01 0.01 0.00 -0.04 7.19 7.17 1r7fA2 ILE 12 H -0.07 0.42 -0.04 -0.55 8.25 8.01 1r7fA2 ILE 12 HA -0.35 0.01 0.47 -0.75 4.18 3.56 1r7fA2 ILE 12 HB -0.12 0.09 0.15 -0.04 1.89 1.97 1r7fA2 ILE 12 HG12 -0.58 -0.00 0.03 -0.04 1.49 0.89 1r7fA2 ILE 12 HG13 -1.40 -0.06 0.02 -0.04 1.21 -0.27 1r7fA2 ILE 12 HG23 -0.18 -0.01 -0.03 -0.04 0.93 0.66 1r7fA2 ILE 12 HD13 -0.28 0.01 0.01 -0.04 0.88 0.59 1r7fA2 CYS 13 H 0.06 0.72 -0.13 -0.55 8.50 8.60 1r7fA2 CYS 13 HA 0.01 -0.01 0.34 -0.75 4.58 4.18 1r7fA2 CYS 13 HB2 0.07 0.05 0.04 -0.04 2.97 3.09 1r7fA2 CYS 13 HB3 0.09 0.09 0.14 -0.04 2.97 3.24 1r7fA2 GLU 14 H 0.11 0.47 -0.39 -0.55 8.60 8.25 1r7fA2 GLU 14 HA 0.08 0.04 0.57 -0.75 4.29 4.23 1r7fA2 GLU 14 HB2 0.12 0.01 0.12 -0.04 2.09 2.30 1r7fA2 GLU 14 HB3 0.18 0.17 0.23 -0.04 1.99 2.53 1r7fA2 GLU 14 HG2 0.13 0.00 -0.07 -0.04 2.34 2.36 1r7fA2 GLU 14 HG3 0.10 -0.09 0.01 -0.04 2.34 2.32 1r7fA2 VAL 15 H 0.12 0.48 0.07 -0.55 8.24 8.37 1r7fA2 VAL 15 HA 0.11 0.00 0.44 -0.75 4.13 3.93 1r7fA2 VAL 15 HB -0.01 0.07 0.22 -0.04 2.12 2.36 1r7fA2 VAL 15 HG13 0.00 -0.01 -0.04 -0.04 0.97 0.88 1r7fA2 VAL 15 HG23 0.31 0.03 0.09 -0.04 0.95 1.34 1r7fA2 LEU 16 H 0.02 0.63 -0.26 -0.55 8.37 8.22 1r7fA2 LEU 16 HA 0.04 0.03 0.49 -0.75 4.35 4.16 1r7fA2 LEU 16 HB2 -0.03 0.25 0.10 -0.04 1.64 1.92 1r7fA2 LEU 16 HB3 0.02 0.02 -0.03 -0.04 1.64 1.60 1r7fA2 LEU 16 HG -0.09 -0.02 0.02 -0.04 1.64 1.51 1r7fA2 LEU 16 HD13 -0.06 -0.01 -0.02 -0.04 0.93 0.80 1r7fA2 LEU 16 HD23 0.06 -0.01 0.07 -0.04 0.89 0.96 1r7fA2 SER 17 H 0.08 0.35 -0.57 -0.55 8.46 7.79 1r7fA2 SER 17 HA 0.08 0.09 0.62 -0.75 4.49 4.53 1r7fA2 SER 17 HB2 0.06 0.19 0.21 -0.04 3.95 4.38 1r7fA2 SER 17 HB3 0.08 0.08 0.31 -0.04 3.93 4.36 1r7fA2 ASP 18 H 0.11 0.42 0.13 -0.55 8.40 8.50 1r7fA2 ASP 18 HA 0.10 0.04 0.40 -0.75 4.63 4.41 1r7fA2 ASP 18 HB2 0.10 -0.00 0.08 -0.04 2.71 2.85 1r7fA2 ASP 18 HB3 0.09 0.02 0.15 -0.04 2.70 2.93 1r7fA2 PHE 19 H 0.25 0.27 -0.48 -0.55 8.34 7.83 1r7fA2 PHE 19 HA 0.10 0.02 0.41 -0.75 4.62 4.40 1r7fA2 PHE 19 HB2 0.01 0.21 0.16 -0.04 3.15 3.49 1r7fA2 PHE 19 HB3 0.05 0.07 0.05 -0.04 3.06 3.18 1r7fA2 PHE 19 HD2 -0.04 0.02 -0.06 -0.04 7.28 7.15 1r7fA2 PHE 19 HE2 -0.16 0.00 -0.01 -0.04 7.38 7.16 1r7fA2 PHE 19 HZ -0.14 0.00 -0.01 -0.04 7.32 7.13 1r7fA2 LYS 20 H 0.23 0.35 -0.34 -0.55 8.42 8.10 1r7fA2 LYS 20 HA 0.15 -0.00 0.42 -0.75 4.32 4.14 1r7fA2 LYS 20 HB2 0.14 0.18 0.25 -0.04 1.87 2.40 1r7fA2 LYS 20 HB3 0.10 0.12 0.20 -0.04 1.79 2.17 1r7fA2 LYS 20 HG2 0.05 -0.04 -0.06 -0.04 1.46 1.37 1r7fA2 LYS 20 HG3 0.08 -0.04 0.10 -0.04 1.46 1.56 1r7fA2 LYS 20 HD2 0.06 0.06 0.06 -0.04 1.69 1.83 1r7fA2 LYS 20 HD3 0.04 -0.02 0.02 -0.04 1.68 1.68 1r7fA2 LYS 20 HE2 0.03 -0.02 0.01 -0.04 2.99 2.98 1r7fA2 LYS 20 HE3 0.05 -0.01 0.03 -0.04 2.99 3.02 1r7fA2 THR 21 H 0.11 0.39 -0.31 -0.55 8.28 7.91 1r7fA2 THR 21 HA 0.03 0.02 0.44 -0.75 4.39 4.13 1r7fA2 THR 21 HB 0.09 0.13 0.13 -0.04 4.32 4.63 1r7fA2 THR 21 HG23 0.03 -0.02 0.01 -0.04 1.22 1.20 1r7fA2 TRP 22 H 0.19 0.46 -0.13 -0.55 7.97 7.94 1r7fA2 TRP 22 HA -0.09 0.01 0.39 -0.75 4.62 4.19 1r7fA2 TRP 22 HB2 -0.13 -0.01 0.13 -0.04 3.23 3.19 1r7fA2 TRP 22 HB3 -0.36 0.17 0.25 -0.04 3.23 3.24 1r7fA2 TRP 22 HD1 -0.07 -0.01 0.02 -0.04 7.22 7.11 1r7fA2 TRP 22 HE1 -0.06 -0.01 -0.02 -0.04 10.20 10.07 1r7fA2 TRP 22 HE3 -0.74 0.08 0.00 -0.04 7.59 6.89 1r7fA2 TRP 22 HZ2 -0.05 -0.01 -0.03 -0.04 7.44 7.32 1r7fA2 TRP 22 HZ3 -0.23 -0.01 -0.01 -0.04 7.13 6.83 1r7fA2 TRP 22 HH2 -0.04 -0.01 -0.02 -0.04 7.19 7.07 1r7fA2 LEU 23 H 0.09 0.49 -0.13 -0.55 8.37 8.27 1r7fA2 LEU 23 HA -0.87 0.03 0.44 -0.75 4.35 3.20 1r7fA2 LEU 23 HB2 0.06 0.13 0.18 -0.04 1.64 1.97 1r7fA2 LEU 23 HB3 -0.04 0.03 0.02 -0.04 1.64 1.62 1r7fA2 LEU 23 HG -0.08 -0.03 0.04 -0.04 1.64 1.53 1r7fA2 LEU 23 HD13 0.25 -0.01 0.00 -0.04 0.93 1.13 1r7fA2 LEU 23 HD23 -0.10 -0.02 0.04 -0.04 0.89 0.77 1r7fA2 LYS 24 H -0.08 0.53 -0.10 -0.55 8.42 8.22 1r7fA2 LYS 24 HA -0.09 0.00 0.43 -0.75 4.32 3.91 1r7fA2 LYS 24 HB2 -0.02 0.08 0.18 -0.04 1.87 2.06 1r7fA2 LYS 24 HB3 -0.04 0.03 0.19 -0.04 1.79 1.93 1r7fA2 LYS 24 HG2 -0.02 -0.04 -0.01 -0.04 1.46 1.35 1r7fA2 LYS 24 HG3 -0.04 0.01 -0.07 -0.04 1.46 1.32 1r7fA2 LYS 24 HD2 -0.02 0.00 0.04 -0.04 1.69 1.68 1r7fA2 LYS 24 HD3 -0.02 -0.04 0.01 -0.04 1.68 1.60 1r7fA2 LYS 24 HE2 -0.06 0.03 0.16 -0.04 2.99 3.08 1r7fA2 LYS 24 HE3 -0.04 -0.01 0.03 -0.04 2.99 2.93 1r7fA2 ALA 25 H -0.13 0.68 -0.14 -0.55 8.40 8.25 1r7fA2 ALA 25 HA -0.09 -0.01 0.42 -0.75 4.34 3.91 1r7fA2 ALA 25 HB3 -0.10 -0.01 0.11 -0.04 1.41 1.36 1r7fA2 LYS 26 H -0.40 0.36 -0.32 -0.55 8.42 7.51 1r7fA2 LYS 26 HA -0.27 -0.00 0.45 -0.75 4.32 3.75 1r7fA2 LYS 26 HB2 -0.95 0.15 0.17 -0.04 1.87 1.20 1r7fA2 LYS 26 HB3 -0.66 -0.00 0.08 -0.04 1.79 1.17 1r7fA2 LYS 26 HG2 -0.54 -0.07 -0.02 -0.04 1.46 0.79 1r7fA2 LYS 26 HG3 -0.29 0.02 0.03 -0.04 1.46 1.18 1r7fA2 LYS 26 HD2 -0.17 -0.05 0.02 -0.04 1.69 1.44 1r7fA2 LYS 26 HD3 -0.27 0.03 0.03 -0.04 1.68 1.42 1r7fA2 LYS 26 HE2 -1.15 0.09 -0.00 -0.04 2.99 1.89 1r7fA2 LYS 26 HE3 -0.13 -0.05 -0.01 -0.04 2.99 2.75 1r7fA2 LEU 27 H -0.21 0.30 -0.41 -0.55 8.37 7.50 1r7fA2 LEU 27 HA -0.11 -0.01 0.29 -0.75 4.35 3.76 1r7fA2 LEU 27 HB2 -0.11 0.06 -0.62 -0.04 1.64 0.94 1r7fA2 LEU 27 HB3 -0.09 -0.05 0.28 -0.04 1.64 1.74 1r7fA2 LEU 27 HG -0.06 -0.07 0.01 -0.04 1.64 1.48 1r7fA2 LEU 27 HD13 -0.05 -0.03 -0.01 -0.04 0.93 0.79 1r7fA2 LEU 27 HD23 -0.07 0.01 0.04 -0.04 0.89 0.83 1r7fA2 MET 28 H -0.18 0.20 -0.02 -0.55 8.47 7.93 1r7fA2 MET 28 HA -0.09 0.17 0.72 -0.75 4.52 4.56 1r7fA2 MET 28 HB2 -0.17 -0.06 0.14 -0.04 2.15 2.02 1r7fA2 MET 28 HB3 -0.07 0.01 0.01 -0.04 2.03 1.93 1r7fA2 MET 28 HG2 -0.15 0.07 -0.11 -0.04 2.63 2.39 1r7fA2 MET 28 HG3 -0.34 -0.02 -0.24 -0.04 2.56 1.93 1r7fA2 MET 28 HE3 -0.01 -0.00 -0.02 -0.04 2.10 2.03 1r7fA2 PRO 29 HA -0.02 0.08 0.37 -0.51 4.44 4.36 1r7fA2 PRO 29 HB2 -0.01 -0.00 0.07 -0.04 2.28 2.30 1r7fA2 PRO 29 HB3 -0.02 0.03 0.08 -0.04 2.02 2.06 1r7fA2 PRO 29 HG2 -0.02 0.02 -0.10 -0.04 2.03 1.90 1r7fA2 PRO 29 HG3 -0.02 0.04 0.04 -0.04 2.03 2.05 1r7fA2 PRO 29 HD2 -0.04 0.04 0.17 -0.04 3.68 3.81 1r7fA2 PRO 29 HD3 -0.05 0.37 0.24 -0.04 3.65 4.17 1r7fA2 GLN 30 H -0.00 0.10 0.10 -0.55 8.47 8.11 1r7fA2 GLN 30 HA 0.01 0.03 0.45 -0.75 4.36 4.10 1r7fA2 GLN 30 HB2 0.00 -0.02 0.17 -0.04 2.15 2.26 1r7fA2 GLN 30 HB3 0.00 0.02 0.12 -0.04 2.02 2.13 1r7fA2 GLN 30 HG2 0.01 0.01 -0.02 -0.04 2.40 2.36 1r7fA2 GLN 30 HG3 0.01 0.00 0.04 -0.04 2.39 2.41 1r7fA2 GLN 30 HE21 0.01 0.01 -0.00 -0.04 6.97 6.95 1r7fA2 GLN 30 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 1r7fA2 LEU 31 H 0.02 0.14 0.11 -0.55 8.37 8.09 1r7fA2 LEU 31 HA 0.01 0.18 0.56 -0.75 4.35 4.35 1r7fA2 LEU 31 HB2 0.01 0.07 -0.42 -0.04 1.64 1.27 1r7fA2 LEU 31 HB3 0.03 0.01 -0.00 -0.04 1.64 1.63 1r7fA2 LEU 31 HG 0.01 0.00 0.04 -0.04 1.64 1.66 1r7fA2 LEU 31 HD13 0.01 0.00 -0.05 -0.04 0.93 0.85 1r7fA2 LEU 31 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87