============================================================================= 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 -19.505 -5.160 2.511 -99.200 -91.000 TRP6 4 1.020 -17.984 -5.775 4.261 -99.200 -91.000 TRP 9 1.040 -10.341 -3.780 -0.838 -99.200 -91.000 TRP6 9 1.020 -11.447 -4.321 -2.894 -99.200 -91.000 TRP 11 1.040 -9.237 0.447 6.681 -99.200 -91.000 TRP6 11 1.020 -7.611 0.874 8.390 -99.200 -91.000 PHE 19 1.000 4.660 -1.773 7.024 -99.200 -91.000 TRP 22 1.040 11.127 2.692 5.819 -99.200 -91.000 TRP6 22 1.020 11.917 0.468 6.238 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r7fA16 SER 1 HA 0.01 -0.08 0.10 -0.75 4.49 3.77 1r7fA16 SER 1 HB2 0.02 0.04 0.02 -0.04 3.95 3.99 1r7fA16 SER 1 HB3 0.02 -0.03 -0.03 -0.04 3.93 3.84 1r7fA16 GLY 2 H 0.01 -0.04 0.04 -0.55 8.43 7.89 1r7fA16 GLY 2 HA2 -0.01 -0.10 0.31 -0.51 4.01 3.69 1r7fA16 GLY 2 HA3 -0.04 0.25 0.73 -0.51 4.01 4.45 1r7fA16 SER 3 H 0.00 -0.09 0.10 -0.55 8.46 7.93 1r7fA16 SER 3 HA -0.06 0.32 0.90 -0.75 4.49 4.90 1r7fA16 SER 3 HB2 0.03 0.05 0.03 -0.04 3.95 4.02 1r7fA16 SER 3 HB3 0.00 0.13 -0.10 -0.04 3.93 3.92 1r7fA16 TRP 4 H 0.10 -0.05 0.17 -0.55 7.97 7.63 1r7fA16 TRP 4 HA -0.10 0.29 0.59 -0.75 4.62 4.65 1r7fA16 TRP 4 HB2 -0.09 0.08 -0.33 -0.04 3.23 2.85 1r7fA16 TRP 4 HB3 -0.16 -0.15 0.19 -0.04 3.23 3.06 1r7fA16 TRP 4 HD1 -0.05 0.02 0.01 -0.04 7.22 7.16 1r7fA16 TRP 4 HE1 -0.03 0.04 0.03 -0.04 10.20 10.20 1r7fA16 TRP 4 HE3 -0.10 -0.08 -0.11 -0.04 7.59 7.27 1r7fA16 TRP 4 HZ2 -0.02 0.03 0.02 -0.04 7.44 7.44 1r7fA16 TRP 4 HZ3 -0.01 0.00 -0.03 -0.04 7.13 7.05 1r7fA16 TRP 4 HH2 -0.00 0.03 0.01 -0.04 7.19 7.18 1r7fA16 LEU 5 H -0.25 0.29 0.18 -0.55 8.37 8.04 1r7fA16 LEU 5 HA -0.46 0.08 0.42 -0.75 4.35 3.64 1r7fA16 LEU 5 HB2 -0.68 0.01 0.19 -0.04 1.64 1.11 1r7fA16 LEU 5 HB3 -1.19 0.08 -0.00 -0.04 1.64 0.49 1r7fA16 LEU 5 HG -0.21 0.01 0.08 -0.04 1.64 1.47 1r7fA16 LEU 5 HD13 -0.88 0.01 0.05 -0.04 0.93 0.07 1r7fA16 LEU 5 HD23 0.04 0.03 0.02 -0.04 0.89 0.94 1r7fA16 ARG 6 H -0.36 0.05 -0.33 -0.55 8.46 7.27 1r7fA16 ARG 6 HA -0.56 0.14 0.38 -0.75 4.34 3.54 1r7fA16 ARG 6 HB2 -0.14 -0.06 0.10 -0.04 1.90 1.75 1r7fA16 ARG 6 HB3 -0.07 0.02 -0.04 -0.04 1.80 1.68 1r7fA16 ARG 6 HG2 -0.09 0.03 0.07 -0.04 1.67 1.64 1r7fA16 ARG 6 HG3 -0.05 0.04 0.03 -0.04 1.67 1.65 1r7fA16 ARG 6 HD2 0.03 0.05 0.01 -0.04 3.22 3.26 1r7fA16 ARG 6 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.12 1r7fA16 ASP 7 H -0.10 0.16 -0.20 -0.55 8.40 7.71 1r7fA16 ASP 7 HA 0.05 0.23 0.82 -0.75 4.63 4.97 1r7fA16 ASP 7 HB2 0.02 -0.19 0.24 -0.04 2.71 2.74 1r7fA16 ASP 7 HB3 0.05 0.10 0.08 -0.04 2.70 2.89 1r7fA16 ILE 8 H -0.04 0.57 0.15 -0.55 8.25 8.38 1r7fA16 ILE 8 HA 0.43 0.05 0.39 -0.75 4.18 4.29 1r7fA16 ILE 8 HB 0.15 0.09 -0.02 -0.04 1.89 2.07 1r7fA16 ILE 8 HG12 0.40 0.03 -0.02 -0.04 1.49 1.85 1r7fA16 ILE 8 HG13 0.55 -0.01 0.07 -0.04 1.21 1.78 1r7fA16 ILE 8 HG23 -0.05 0.03 -0.08 -0.04 0.93 0.79 1r7fA16 ILE 8 HD13 0.27 0.00 -0.08 -0.04 0.88 1.03 1r7fA16 TRP 9 H -0.09 0.37 -0.39 -0.55 7.97 7.31 1r7fA16 TRP 9 HA -0.04 0.05 0.41 -0.75 4.62 4.29 1r7fA16 TRP 9 HB2 0.03 0.08 0.05 -0.04 3.23 3.35 1r7fA16 TRP 9 HB3 -0.01 0.00 0.02 -0.04 3.23 3.20 1r7fA16 TRP 9 HD1 0.00 -0.04 -0.09 -0.04 7.22 7.06 1r7fA16 TRP 9 HE1 -0.03 -0.02 0.00 -0.04 10.20 10.11 1r7fA16 TRP 9 HE3 0.01 0.03 0.02 -0.04 7.59 7.62 1r7fA16 TRP 9 HZ2 -0.07 -0.01 -0.02 -0.04 7.44 7.30 1r7fA16 TRP 9 HZ3 -0.01 0.01 -0.02 -0.04 7.13 7.06 1r7fA16 TRP 9 HH2 -0.04 0.00 -0.04 -0.04 7.19 7.07 1r7fA16 ASP 10 H 0.23 0.23 -0.29 -0.55 8.40 8.02 1r7fA16 ASP 10 HA 0.12 0.04 0.41 -0.75 4.63 4.45 1r7fA16 ASP 10 HB2 0.14 0.02 0.19 -0.04 2.71 3.02 1r7fA16 ASP 10 HB3 0.16 0.11 0.18 -0.04 2.70 3.10 1r7fA16 TRP 11 H 0.33 0.35 -0.15 -0.55 7.97 7.95 1r7fA16 TRP 11 HA 0.05 0.04 0.41 -0.75 4.62 4.37 1r7fA16 TRP 11 HB2 0.03 0.00 0.09 -0.04 3.23 3.31 1r7fA16 TRP 11 HB3 0.05 0.02 0.15 -0.04 3.23 3.41 1r7fA16 TRP 11 HD1 0.07 -0.08 0.17 -0.04 7.22 7.34 1r7fA16 TRP 11 HE1 0.07 -0.03 -0.02 -0.04 10.20 10.17 1r7fA16 TRP 11 HE3 0.03 -0.02 0.03 -0.04 7.59 7.59 1r7fA16 TRP 11 HZ2 0.02 0.00 -0.03 -0.04 7.44 7.39 1r7fA16 TRP 11 HZ3 0.01 0.00 0.00 -0.04 7.13 7.10 1r7fA16 TRP 11 HH2 0.00 0.01 -0.02 -0.04 7.19 7.15 1r7fA16 ILE 12 H -0.38 0.40 -0.28 -0.55 8.25 7.43 1r7fA16 ILE 12 HA -1.35 0.05 0.50 -0.75 4.18 2.63 1r7fA16 ILE 12 HB -0.22 0.09 0.22 -0.04 1.89 1.93 1r7fA16 ILE 12 HG12 -1.06 0.05 0.03 -0.04 1.49 0.47 1r7fA16 ILE 12 HG13 -0.14 -0.03 -0.00 -0.04 1.21 0.99 1r7fA16 ILE 12 HG23 -0.24 -0.01 -0.09 -0.04 0.93 0.55 1r7fA16 ILE 12 HD13 -0.87 -0.00 -0.00 -0.04 0.88 -0.04 1r7fA16 CYS 13 H -0.11 0.74 -0.00 -0.55 8.50 8.59 1r7fA16 CYS 13 HA -0.08 -0.01 0.39 -0.75 4.58 4.12 1r7fA16 CYS 13 HB2 0.00 0.09 0.13 -0.04 2.97 3.16 1r7fA16 CYS 13 HB3 0.02 0.07 0.14 -0.04 2.97 3.16 1r7fA16 GLU 14 H -0.05 0.47 -0.35 -0.55 8.60 8.13 1r7fA16 GLU 14 HA 0.02 0.02 0.43 -0.75 4.29 4.01 1r7fA16 GLU 14 HB2 0.08 0.20 0.20 -0.04 2.09 2.53 1r7fA16 GLU 14 HB3 0.08 0.02 0.07 -0.04 1.99 2.11 1r7fA16 GLU 14 HG2 0.06 -0.03 0.07 -0.04 2.34 2.40 1r7fA16 GLU 14 HG3 0.09 -0.01 0.03 -0.04 2.34 2.42 1r7fA16 VAL 15 H -0.14 0.35 -0.10 -0.55 8.24 7.81 1r7fA16 VAL 15 HA 0.01 0.05 0.51 -0.75 4.13 3.95 1r7fA16 VAL 15 HB -0.32 0.10 0.15 -0.04 2.12 2.01 1r7fA16 VAL 15 HG13 -0.07 -0.01 -0.00 -0.04 0.97 0.85 1r7fA16 VAL 15 HG23 0.12 0.00 0.06 -0.04 0.95 1.09 1r7fA16 LEU 16 H -0.13 0.46 -0.26 -0.55 8.37 7.90 1r7fA16 LEU 16 HA -0.02 0.06 0.55 -0.75 4.35 4.18 1r7fA16 LEU 16 HB2 -0.17 0.11 0.06 -0.04 1.64 1.61 1r7fA16 LEU 16 HB3 -0.07 -0.01 0.08 -0.04 1.64 1.59 1r7fA16 LEU 16 HG 0.03 -0.07 0.03 -0.04 1.64 1.59 1r7fA16 LEU 16 HD13 -0.09 -0.00 0.01 -0.04 0.93 0.80 1r7fA16 LEU 16 HD23 -0.07 -0.01 -0.06 -0.04 0.89 0.72 1r7fA16 SER 17 H 0.00 0.56 -0.19 -0.55 8.46 8.28 1r7fA16 SER 17 HA 0.04 0.01 0.47 -0.75 4.49 4.26 1r7fA16 SER 17 HB2 0.02 0.26 0.30 -0.04 3.95 4.49 1r7fA16 SER 17 HB3 0.04 -0.04 0.05 -0.04 3.93 3.94 1r7fA16 ASP 18 H 0.06 0.35 -0.05 -0.55 8.40 8.22 1r7fA16 ASP 18 HA 0.08 0.03 0.39 -0.75 4.63 4.38 1r7fA16 ASP 18 HB2 0.07 0.00 0.07 -0.04 2.71 2.81 1r7fA16 ASP 18 HB3 0.06 0.02 0.13 -0.04 2.70 2.87 1r7fA16 PHE 19 H 0.20 0.17 -0.65 -0.55 8.34 7.51 1r7fA16 PHE 19 HA 0.02 0.06 0.51 -0.75 4.62 4.45 1r7fA16 PHE 19 HB2 -0.03 0.15 0.16 -0.04 3.15 3.39 1r7fA16 PHE 19 HB3 -0.01 0.07 0.15 -0.04 3.06 3.23 1r7fA16 PHE 19 HD2 -0.04 0.01 -0.07 -0.04 7.28 7.14 1r7fA16 PHE 19 HE2 -0.06 -0.01 -0.01 -0.04 7.38 7.27 1r7fA16 PHE 19 HZ -0.05 0.00 -0.00 -0.04 7.32 7.23 1r7fA16 LYS 20 H 0.18 0.64 -0.01 -0.55 8.42 8.67 1r7fA16 LYS 20 HA 0.11 0.04 0.56 -0.75 4.32 4.27 1r7fA16 LYS 20 HB2 0.11 0.13 0.18 -0.04 1.87 2.24 1r7fA16 LYS 20 HB3 0.06 0.02 0.17 -0.04 1.79 2.00 1r7fA16 LYS 20 HG2 0.04 -0.03 -0.04 -0.04 1.46 1.38 1r7fA16 LYS 20 HG3 0.07 -0.01 0.06 -0.04 1.46 1.54 1r7fA16 LYS 20 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.63 1r7fA16 LYS 20 HD3 0.03 0.01 -0.01 -0.04 1.68 1.66 1r7fA16 LYS 20 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1r7fA16 LYS 20 HE3 0.01 0.00 -0.05 -0.04 2.99 2.91 1r7fA16 THR 21 H 0.08 0.82 0.04 -0.55 8.28 8.68 1r7fA16 THR 21 HA 0.02 0.01 0.39 -0.75 4.39 4.06 1r7fA16 THR 21 HB 0.05 0.12 0.11 -0.04 4.32 4.57 1r7fA16 THR 21 HG23 0.10 0.03 -0.04 -0.04 1.22 1.26 1r7fA16 TRP 22 H 0.20 0.29 -0.46 -0.55 7.97 7.45 1r7fA16 TRP 22 HA -0.07 0.05 0.49 -0.75 4.62 4.34 1r7fA16 TRP 22 HB2 -0.09 0.07 0.14 -0.04 3.23 3.30 1r7fA16 TRP 22 HB3 -0.22 0.11 0.15 -0.04 3.23 3.23 1r7fA16 TRP 22 HD1 -0.05 -0.01 0.03 -0.04 7.22 7.14 1r7fA16 TRP 22 HE1 -0.05 -0.02 0.00 -0.04 10.20 10.10 1r7fA16 TRP 22 HE3 -0.25 0.08 -0.33 -0.04 7.59 7.06 1r7fA16 TRP 22 HZ2 -0.05 -0.01 -0.01 -0.04 7.44 7.32 1r7fA16 TRP 22 HZ3 -0.13 0.03 -0.03 -0.04 7.13 6.96 1r7fA16 TRP 22 HH2 -0.06 0.00 -0.02 -0.04 7.19 7.08 1r7fA16 LEU 23 H 0.19 0.38 -0.11 -0.55 8.37 8.28 1r7fA16 LEU 23 HA 0.10 0.02 0.45 -0.75 4.35 4.16 1r7fA16 LEU 23 HB2 0.04 0.16 0.31 -0.04 1.64 2.12 1r7fA16 LEU 23 HB3 0.05 0.01 0.04 -0.04 1.64 1.69 1r7fA16 LEU 23 HG 0.06 -0.02 0.03 -0.04 1.64 1.67 1r7fA16 LEU 23 HD13 0.17 0.02 0.09 -0.04 0.93 1.17 1r7fA16 LEU 23 HD23 -0.11 0.01 0.06 -0.04 0.89 0.81 1r7fA16 LYS 24 H -0.01 0.74 -0.11 -0.55 8.42 8.48 1r7fA16 LYS 24 HA -0.05 0.00 0.41 -0.75 4.32 3.92 1r7fA16 LYS 24 HB2 -0.01 0.12 0.12 -0.04 1.87 2.06 1r7fA16 LYS 24 HB3 -0.04 0.06 0.03 -0.04 1.79 1.80 1r7fA16 LYS 24 HG2 -0.03 -0.01 0.09 -0.04 1.46 1.47 1r7fA16 LYS 24 HG3 -0.02 -0.05 0.01 -0.04 1.46 1.36 1r7fA16 LYS 24 HD2 -0.03 -0.02 -0.04 -0.04 1.69 1.56 1r7fA16 LYS 24 HD3 -0.05 0.05 -0.15 -0.04 1.68 1.49 1r7fA16 LYS 24 HE2 -0.03 0.00 -0.00 -0.04 2.99 2.92 1r7fA16 LYS 24 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1r7fA16 ALA 25 H -0.18 0.29 -0.50 -0.55 8.40 7.47 1r7fA16 ALA 25 HA -0.14 0.01 0.44 -0.75 4.34 3.89 1r7fA16 ALA 25 HB3 -0.30 0.05 0.15 -0.04 1.41 1.27 1r7fA16 LYS 26 H -0.44 0.35 -0.12 -0.55 8.42 7.65 1r7fA16 LYS 26 HA -0.25 0.07 0.58 -0.75 4.32 3.97 1r7fA16 LYS 26 HB2 -0.86 0.00 0.10 -0.04 1.87 1.07 1r7fA16 LYS 26 HB3 -0.40 -0.00 0.01 -0.04 1.79 1.36 1r7fA16 LYS 26 HG2 -0.18 -0.02 -0.01 -0.04 1.46 1.21 1r7fA16 LYS 26 HG3 -0.21 0.02 0.11 -0.04 1.46 1.34 1r7fA16 LYS 26 HD2 -0.67 0.01 0.00 -0.04 1.69 0.99 1r7fA16 LYS 26 HD3 -0.15 -0.03 0.00 -0.04 1.68 1.46 1r7fA16 LYS 26 HE2 -0.12 -0.01 0.01 -0.04 2.99 2.83 1r7fA16 LYS 26 HE3 -0.23 0.02 -0.01 -0.04 2.99 2.73 1r7fA16 LEU 27 H -0.16 0.24 -0.36 -0.55 8.37 7.55 1r7fA16 LEU 27 HA -0.06 -0.03 0.28 -0.75 4.35 3.79 1r7fA16 LEU 27 HB2 -0.08 0.02 -0.56 -0.04 1.64 0.98 1r7fA16 LEU 27 HB3 -0.06 -0.01 0.26 -0.04 1.64 1.79 1r7fA16 LEU 27 HG -0.04 -0.06 0.03 -0.04 1.64 1.54 1r7fA16 LEU 27 HD13 -0.05 0.01 0.03 -0.04 0.93 0.88 1r7fA16 LEU 27 HD23 -0.04 -0.03 0.01 -0.04 0.89 0.79 1r7fA16 MET 28 H -0.05 0.26 0.00 -0.55 8.47 8.14 1r7fA16 MET 28 HA -0.00 0.17 0.83 -0.75 4.52 4.76 1r7fA16 MET 28 HB2 -0.01 -0.06 -0.00 -0.04 2.15 2.04 1r7fA16 MET 28 HB3 0.08 0.03 0.01 -0.04 2.03 2.11 1r7fA16 MET 28 HG2 0.03 0.01 0.06 -0.04 2.63 2.69 1r7fA16 MET 28 HG3 0.00 0.03 -0.06 -0.04 2.56 2.49 1r7fA16 MET 28 HE3 0.14 -0.01 -0.02 -0.04 2.10 2.17 1r7fA16 PRO 29 HA 0.02 0.09 0.38 -0.51 4.44 4.42 1r7fA16 PRO 29 HB2 0.02 -0.02 0.01 -0.04 2.28 2.25 1r7fA16 PRO 29 HB3 0.01 0.04 0.06 -0.04 2.02 2.09 1r7fA16 PRO 29 HG2 0.02 0.00 -0.10 -0.04 2.03 1.91 1r7fA16 PRO 29 HG3 0.01 0.04 0.03 -0.04 2.03 2.07 1r7fA16 PRO 29 HD2 0.02 0.08 0.17 -0.04 3.68 3.91 1r7fA16 PRO 29 HD3 0.00 0.26 0.20 -0.04 3.65 4.07 1r7fA16 GLN 30 H 0.03 0.11 0.06 -0.55 8.47 8.12 1r7fA16 GLN 30 HA 0.07 0.14 0.56 -0.75 4.36 4.37 1r7fA16 GLN 30 HB2 0.03 -0.03 0.18 -0.04 2.15 2.29 1r7fA16 GLN 30 HB3 0.03 -0.01 0.19 -0.04 2.02 2.20 1r7fA16 GLN 30 HG2 0.06 0.00 0.01 -0.04 2.40 2.43 1r7fA16 GLN 30 HG3 0.08 0.05 -0.01 -0.04 2.39 2.47 1r7fA16 GLN 30 HE21 0.02 -0.00 0.02 -0.04 6.97 6.96 1r7fA16 GLN 30 HE22 0.01 -0.01 0.01 -0.04 7.69 7.65 1r7fA16 LEU 31 H 0.06 0.45 0.01 -0.55 8.37 8.34 1r7fA16 LEU 31 HA 0.03 0.19 0.58 -0.75 4.35 4.40 1r7fA16 LEU 31 HB2 0.03 0.00 -0.37 -0.04 1.64 1.26 1r7fA16 LEU 31 HB3 0.04 0.05 -0.07 -0.04 1.64 1.62 1r7fA16 LEU 31 HG 0.02 -0.00 0.04 -0.04 1.64 1.66 1r7fA16 LEU 31 HD13 0.02 0.00 -0.03 -0.04 0.93 0.87 1r7fA16 LEU 31 HD23 0.03 -0.00 -0.00 -0.04 0.89 0.87