============================================================================= 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 -20.851 -2.543 3.463 -99.200 -91.000 TRP6 4 1.020 -19.364 -3.064 5.272 -99.200 -91.000 TRP 9 1.040 -8.971 -0.875 -1.490 -99.200 -91.000 TRP6 9 1.020 -9.786 1.048 -2.665 -99.200 -91.000 TRP 11 1.040 -8.765 2.127 7.928 -99.200 -91.000 TRP6 11 1.020 -10.392 0.771 9.048 -99.200 -91.000 PHE 19 1.000 4.816 -0.191 8.514 -99.200 -91.000 TRP 22 1.040 8.768 1.927 5.474 -99.200 -91.000 TRP6 22 1.020 10.642 0.615 6.191 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r7fA20 SER 1 HA 0.18 -0.06 0.17 -0.75 4.49 4.02 1r7fA20 SER 1 HB2 0.07 -0.01 -0.02 -0.04 3.95 3.96 1r7fA20 SER 1 HB3 0.08 -0.01 0.03 -0.04 3.93 3.99 1r7fA20 GLY 2 H 0.13 0.18 0.01 -0.55 8.43 8.20 1r7fA20 GLY 2 HA2 0.09 0.10 0.31 -0.51 4.01 4.00 1r7fA20 GLY 2 HA3 0.13 -0.08 0.32 -0.51 4.01 3.87 1r7fA20 SER 3 H 0.16 -0.04 0.09 -0.55 8.46 8.13 1r7fA20 SER 3 HA 0.08 0.22 0.76 -0.75 4.49 4.79 1r7fA20 SER 3 HB2 0.06 -0.11 0.09 -0.04 3.95 3.95 1r7fA20 SER 3 HB3 -0.03 0.05 0.03 -0.04 3.93 3.94 1r7fA20 TRP 4 H 0.29 0.05 0.17 -0.55 7.97 7.93 1r7fA20 TRP 4 HA 0.08 0.24 0.50 -0.75 4.62 4.68 1r7fA20 TRP 4 HB2 0.04 0.06 0.22 -0.04 3.23 3.50 1r7fA20 TRP 4 HB3 0.05 -0.11 0.25 -0.04 3.23 3.39 1r7fA20 TRP 4 HD1 0.03 0.03 0.06 -0.04 7.22 7.30 1r7fA20 TRP 4 HE1 0.03 0.05 0.03 -0.04 10.20 10.27 1r7fA20 TRP 4 HE3 0.09 0.01 -0.05 -0.04 7.59 7.60 1r7fA20 TRP 4 HZ2 0.04 0.04 0.02 -0.04 7.44 7.49 1r7fA20 TRP 4 HZ3 0.10 0.02 -0.01 -0.04 7.13 7.20 1r7fA20 TRP 4 HH2 0.06 0.04 0.01 -0.04 7.19 7.25 1r7fA20 LEU 5 H 0.25 0.23 0.17 -0.55 8.37 8.47 1r7fA20 LEU 5 HA 0.30 0.07 0.37 -0.75 4.35 4.33 1r7fA20 LEU 5 HB2 -0.28 0.02 0.18 -0.04 1.64 1.52 1r7fA20 LEU 5 HB3 -0.06 0.07 -0.01 -0.04 1.64 1.60 1r7fA20 LEU 5 HG 0.06 -0.01 0.07 -0.04 1.64 1.72 1r7fA20 LEU 5 HD13 -0.19 0.02 0.02 -0.04 0.93 0.74 1r7fA20 LEU 5 HD23 0.02 0.00 -0.01 -0.04 0.89 0.86 1r7fA20 ARG 6 H 0.20 -0.01 -0.45 -0.55 8.46 7.65 1r7fA20 ARG 6 HA -0.01 0.12 0.31 -0.75 4.34 4.01 1r7fA20 ARG 6 HB2 0.15 -0.22 0.01 -0.04 1.90 1.80 1r7fA20 ARG 6 HB3 0.10 0.19 -0.12 -0.04 1.80 1.93 1r7fA20 ARG 6 HG2 -0.04 0.10 0.02 -0.04 1.67 1.71 1r7fA20 ARG 6 HG3 0.00 -0.08 0.00 -0.04 1.67 1.56 1r7fA20 ARG 6 HD2 0.01 0.01 0.02 -0.04 3.22 3.23 1r7fA20 ARG 6 HD3 0.07 -0.09 0.03 -0.04 3.22 3.19 1r7fA20 ASP 7 H 0.32 0.32 -0.55 -0.55 8.40 7.94 1r7fA20 ASP 7 HA 0.49 0.24 0.78 -0.75 4.63 5.39 1r7fA20 ASP 7 HB2 0.21 -0.24 -0.47 -0.04 2.71 2.17 1r7fA20 ASP 7 HB3 0.20 0.16 -0.31 -0.04 2.70 2.71 1r7fA20 ILE 8 H 0.36 0.61 0.05 -0.55 8.25 8.73 1r7fA20 ILE 8 HA 0.34 0.07 0.42 -0.75 4.18 4.26 1r7fA20 ILE 8 HB 0.42 0.19 0.02 -0.04 1.89 2.48 1r7fA20 ILE 8 HG12 0.68 -0.03 0.01 -0.04 1.49 2.11 1r7fA20 ILE 8 HG13 0.54 0.02 0.09 -0.04 1.21 1.81 1r7fA20 ILE 8 HG23 0.37 -0.03 -0.13 -0.04 0.93 1.10 1r7fA20 ILE 8 HD13 0.44 0.01 -0.00 -0.04 0.88 1.29 1r7fA20 TRP 9 H 0.55 0.34 -0.36 -0.55 7.97 7.95 1r7fA20 TRP 9 HA -0.01 0.03 0.39 -0.75 4.62 4.27 1r7fA20 TRP 9 HB2 -0.00 -0.02 0.07 -0.04 3.23 3.24 1r7fA20 TRP 9 HB3 0.04 0.32 0.09 -0.04 3.23 3.64 1r7fA20 TRP 9 HD1 -0.01 -0.02 -0.05 -0.04 7.22 7.09 1r7fA20 TRP 9 HE1 0.01 0.01 -0.08 -0.04 10.20 10.10 1r7fA20 TRP 9 HE3 0.07 -0.05 -0.28 -0.04 7.59 7.29 1r7fA20 TRP 9 HZ2 0.02 -0.00 -0.04 -0.04 7.44 7.38 1r7fA20 TRP 9 HZ3 0.05 0.09 0.10 -0.04 7.13 7.33 1r7fA20 TRP 9 HH2 0.03 0.02 0.01 -0.04 7.19 7.22 1r7fA20 ASP 10 H -0.28 0.33 -0.44 -0.55 8.40 7.47 1r7fA20 ASP 10 HA -1.38 -0.00 0.37 -0.75 4.63 2.86 1r7fA20 ASP 10 HB2 -1.13 0.05 0.11 -0.04 2.71 1.70 1r7fA20 ASP 10 HB3 -0.28 0.13 0.09 -0.04 2.70 2.60 1r7fA20 TRP 11 H 0.08 0.29 -0.31 -0.55 7.97 7.48 1r7fA20 TRP 11 HA -0.11 0.02 0.37 -0.75 4.62 4.15 1r7fA20 TRP 11 HB2 -0.04 -0.02 0.12 -0.04 3.23 3.26 1r7fA20 TRP 11 HB3 -0.03 0.34 0.23 -0.04 3.23 3.73 1r7fA20 TRP 11 HD1 -0.04 -0.03 0.00 -0.04 7.22 7.12 1r7fA20 TRP 11 HE1 -0.01 -0.00 -0.05 -0.04 10.20 10.10 1r7fA20 TRP 11 HE3 0.05 0.01 0.05 -0.04 7.59 7.66 1r7fA20 TRP 11 HZ2 0.01 0.00 -0.02 -0.04 7.44 7.39 1r7fA20 TRP 11 HZ3 0.07 -0.03 -0.00 -0.04 7.13 7.13 1r7fA20 TRP 11 HH2 0.03 -0.00 -0.01 -0.04 7.19 7.17 1r7fA20 ILE 12 H -0.26 0.28 -0.22 -0.55 8.25 7.50 1r7fA20 ILE 12 HA -0.42 0.09 0.58 -0.75 4.18 3.67 1r7fA20 ILE 12 HB -0.28 0.05 0.14 -0.04 1.89 1.77 1r7fA20 ILE 12 HG12 -0.80 -0.00 0.00 -0.04 1.49 0.65 1r7fA20 ILE 12 HG13 -1.77 -0.03 -0.10 -0.04 1.21 -0.72 1r7fA20 ILE 12 HG23 -0.25 -0.00 -0.04 -0.04 0.93 0.58 1r7fA20 ILE 12 HD13 -0.46 0.01 0.02 -0.04 0.88 0.40 1r7fA20 CYS 13 H -0.32 0.86 0.12 -0.55 8.50 8.61 1r7fA20 CYS 13 HA -0.07 0.02 0.44 -0.75 4.58 4.21 1r7fA20 CYS 13 HB2 -0.30 0.04 0.06 -0.04 2.97 2.74 1r7fA20 CYS 13 HB3 -0.69 -0.05 0.08 -0.04 2.97 2.27 1r7fA20 GLU 14 H -0.25 0.74 0.01 -0.55 8.60 8.55 1r7fA20 GLU 14 HA -0.07 -0.00 0.42 -0.75 4.29 3.88 1r7fA20 GLU 14 HB2 -0.17 0.01 0.16 -0.04 2.09 2.04 1r7fA20 GLU 14 HB3 -0.04 0.06 0.10 -0.04 1.99 2.07 1r7fA20 GLU 14 HG2 -0.01 -0.06 0.03 -0.04 2.34 2.25 1r7fA20 GLU 14 HG3 -0.05 -0.02 0.03 -0.04 2.34 2.25 1r7fA20 VAL 15 H -0.01 0.34 -0.30 -0.55 8.24 7.72 1r7fA20 VAL 15 HA 0.08 0.00 0.41 -0.75 4.13 3.87 1r7fA20 VAL 15 HB -0.00 0.13 0.18 -0.04 2.12 2.39 1r7fA20 VAL 15 HG13 0.07 -0.02 -0.05 -0.04 0.97 0.93 1r7fA20 VAL 15 HG23 0.16 -0.01 0.11 -0.04 0.95 1.17 1r7fA20 LEU 16 H -0.02 0.43 -0.30 -0.55 8.37 7.93 1r7fA20 LEU 16 HA 0.07 0.01 0.41 -0.75 4.35 4.09 1r7fA20 LEU 16 HB2 -0.03 0.21 0.25 -0.04 1.64 2.02 1r7fA20 LEU 16 HB3 0.01 -0.03 -0.01 -0.04 1.64 1.58 1r7fA20 LEU 16 HG -0.02 -0.04 0.06 -0.04 1.64 1.59 1r7fA20 LEU 16 HD13 -0.09 -0.02 0.00 -0.04 0.93 0.79 1r7fA20 LEU 16 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.80 1r7fA20 SER 17 H 0.03 0.51 -0.19 -0.55 8.46 8.26 1r7fA20 SER 17 HA 0.04 -0.00 0.41 -0.75 4.49 4.18 1r7fA20 SER 17 HB2 0.02 0.20 0.25 -0.04 3.95 4.38 1r7fA20 SER 17 HB3 0.03 -0.02 0.02 -0.04 3.93 3.93 1r7fA20 ASP 18 H 0.10 0.44 -0.19 -0.55 8.40 8.20 1r7fA20 ASP 18 HA 0.11 0.00 0.45 -0.75 4.63 4.44 1r7fA20 ASP 18 HB2 0.09 0.01 0.14 -0.04 2.71 2.90 1r7fA20 ASP 18 HB3 0.16 0.19 0.17 -0.04 2.70 3.18 1r7fA20 PHE 19 H 0.31 0.40 -0.26 -0.55 8.34 8.23 1r7fA20 PHE 19 HA 0.55 0.03 0.50 -0.75 4.62 4.95 1r7fA20 PHE 19 HB2 0.12 0.12 0.17 -0.04 3.15 3.53 1r7fA20 PHE 19 HB3 0.10 0.03 0.05 -0.04 3.06 3.20 1r7fA20 PHE 19 HD2 0.17 0.01 0.02 -0.04 7.28 7.44 1r7fA20 PHE 19 HE2 0.17 -0.01 0.02 -0.04 7.38 7.51 1r7fA20 PHE 19 HZ 0.11 -0.01 0.01 -0.04 7.32 7.39 1r7fA20 LYS 20 H 0.11 0.33 -0.37 -0.55 8.42 7.93 1r7fA20 LYS 20 HA -0.24 0.11 0.81 -0.75 4.32 4.25 1r7fA20 LYS 20 HB2 0.02 0.24 0.09 -0.04 1.87 2.19 1r7fA20 LYS 20 HB3 -0.03 -0.01 0.02 -0.04 1.79 1.72 1r7fA20 LYS 20 HG2 -0.09 -0.05 0.05 -0.04 1.46 1.33 1r7fA20 LYS 20 HG3 -0.05 0.02 0.02 -0.04 1.46 1.40 1r7fA20 LYS 20 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 1r7fA20 LYS 20 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.57 1r7fA20 LYS 20 HE2 0.02 0.07 -0.07 -0.04 2.99 2.98 1r7fA20 LYS 20 HE3 0.01 -0.03 -0.09 -0.04 2.99 2.84 1r7fA20 THR 21 H 0.01 0.73 0.15 -0.55 8.28 8.63 1r7fA20 THR 21 HA -0.04 0.02 0.44 -0.75 4.39 4.06 1r7fA20 THR 21 HB 0.04 0.19 0.18 -0.04 4.32 4.68 1r7fA20 THR 21 HG23 0.12 0.05 0.03 -0.04 1.22 1.38 1r7fA20 TRP 22 H 0.08 0.32 -0.24 -0.55 7.97 7.58 1r7fA20 TRP 22 HA -0.04 0.08 0.50 -0.75 4.62 4.40 1r7fA20 TRP 22 HB2 -0.08 -0.01 0.05 -0.04 3.23 3.16 1r7fA20 TRP 22 HB3 -0.09 0.07 0.10 -0.04 3.23 3.27 1r7fA20 TRP 22 HD1 -0.23 0.32 0.19 -0.04 7.22 7.46 1r7fA20 TRP 22 HE1 -1.06 -0.03 0.14 -0.04 10.20 9.21 1r7fA20 TRP 22 HE3 -0.07 -0.06 -0.28 -0.04 7.59 7.14 1r7fA20 TRP 22 HZ2 -0.17 -0.01 0.02 -0.04 7.44 7.24 1r7fA20 TRP 22 HZ3 -0.05 0.01 -0.07 -0.04 7.13 6.98 1r7fA20 TRP 22 HH2 -0.04 -0.01 -0.01 -0.04 7.19 7.09 1r7fA20 LEU 23 H -1.16 0.16 -0.45 -0.55 8.37 6.37 1r7fA20 LEU 23 HA -1.50 0.04 0.37 -0.75 4.35 2.50 1r7fA20 LEU 23 HB2 -1.04 0.13 0.24 -0.04 1.64 0.93 1r7fA20 LEU 23 HB3 -0.48 0.04 0.11 -0.04 1.64 1.27 1r7fA20 LEU 23 HG -0.37 -0.01 0.06 -0.04 1.64 1.28 1r7fA20 LEU 23 HD13 -0.41 0.00 0.07 -0.04 0.93 0.55 1r7fA20 LEU 23 HD23 -0.92 0.03 0.08 -0.04 0.89 0.03 1r7fA20 LYS 24 H -0.26 0.42 -0.20 -0.55 8.42 7.81 1r7fA20 LYS 24 HA -0.11 0.04 0.48 -0.75 4.32 3.97 1r7fA20 LYS 24 HB2 -0.11 0.02 0.11 -0.04 1.87 1.85 1r7fA20 LYS 24 HB3 -0.07 0.09 0.08 -0.04 1.79 1.85 1r7fA20 LYS 24 HG2 -0.04 -0.02 -0.01 -0.04 1.46 1.35 1r7fA20 LYS 24 HG3 -0.04 0.02 -0.01 -0.04 1.46 1.39 1r7fA20 LYS 24 HD2 -0.08 -0.01 0.02 -0.04 1.69 1.58 1r7fA20 LYS 24 HD3 -0.05 -0.02 0.01 -0.04 1.68 1.58 1r7fA20 LYS 24 HE2 -0.04 0.03 0.04 -0.04 2.99 2.98 1r7fA20 LYS 24 HE3 -0.04 -0.01 0.00 -0.04 2.99 2.90 1r7fA20 ALA 25 H -0.04 0.28 -0.24 -0.55 8.40 7.85 1r7fA20 ALA 25 HA 0.02 0.01 0.39 -0.75 4.34 4.00 1r7fA20 ALA 25 HB3 0.08 0.01 0.14 -0.04 1.41 1.60 1r7fA20 LYS 26 H 0.06 0.49 -0.29 -0.55 8.42 8.13 1r7fA20 LYS 26 HA 0.09 0.04 0.54 -0.75 4.32 4.24 1r7fA20 LYS 26 HB2 0.42 0.05 0.07 -0.04 1.87 2.36 1r7fA20 LYS 26 HB3 0.20 0.00 -0.04 -0.04 1.79 1.90 1r7fA20 LYS 26 HG2 0.29 -0.06 -0.04 -0.04 1.46 1.61 1r7fA20 LYS 26 HG3 0.13 0.03 0.03 -0.04 1.46 1.61 1r7fA20 LYS 26 HD2 0.10 0.04 -0.01 -0.04 1.69 1.79 1r7fA20 LYS 26 HD3 0.18 -0.03 -0.03 -0.04 1.68 1.76 1r7fA20 LYS 26 HE2 0.05 -0.03 -0.01 -0.04 2.99 2.95 1r7fA20 LYS 26 HE3 0.06 0.01 0.00 -0.04 2.99 3.02 1r7fA20 LEU 27 H -0.04 0.21 -0.32 -0.55 8.37 7.68 1r7fA20 LEU 27 HA -0.05 -0.04 0.34 -0.75 4.35 3.85 1r7fA20 LEU 27 HB2 0.00 0.05 -0.51 -0.04 1.64 1.14 1r7fA20 LEU 27 HB3 0.00 -0.01 0.26 -0.04 1.64 1.86 1r7fA20 LEU 27 HG -0.02 -0.06 0.00 -0.04 1.64 1.52 1r7fA20 LEU 27 HD13 -0.02 -0.00 0.05 -0.04 0.93 0.91 1r7fA20 LEU 27 HD23 -0.00 -0.03 0.00 -0.04 0.89 0.82 1r7fA20 MET 28 H -0.08 0.19 0.04 -0.55 8.47 8.08 1r7fA20 MET 28 HA 0.02 0.20 0.81 -0.75 4.52 4.80 1r7fA20 MET 28 HB2 0.02 -0.03 0.00 -0.04 2.15 2.10 1r7fA20 MET 28 HB3 -0.02 -0.05 0.11 -0.04 2.03 2.04 1r7fA20 MET 28 HG2 0.05 0.07 0.02 -0.04 2.63 2.73 1r7fA20 MET 28 HG3 0.10 0.01 -0.04 -0.04 2.56 2.59 1r7fA20 MET 28 HE3 0.08 -0.01 -0.01 -0.04 2.10 2.12 1r7fA20 PRO 29 HA -0.01 0.08 0.40 -0.51 4.44 4.39 1r7fA20 PRO 29 HB2 0.00 0.04 0.01 -0.04 2.28 2.29 1r7fA20 PRO 29 HB3 -0.00 0.02 0.06 -0.04 2.02 2.06 1r7fA20 PRO 29 HG2 0.01 0.01 -0.09 -0.04 2.03 1.92 1r7fA20 PRO 29 HG3 0.01 0.05 0.03 -0.04 2.03 2.07 1r7fA20 PRO 29 HD2 0.02 0.05 0.19 -0.04 3.68 3.90 1r7fA20 PRO 29 HD3 0.01 0.37 0.19 -0.04 3.65 4.18 1r7fA20 GLN 30 H -0.00 0.10 0.10 -0.55 8.47 8.12 1r7fA20 GLN 30 HA 0.01 0.04 0.48 -0.75 4.36 4.13 1r7fA20 GLN 30 HB2 -0.00 0.00 0.12 -0.04 2.15 2.23 1r7fA20 GLN 30 HB3 0.00 -0.00 0.20 -0.04 2.02 2.17 1r7fA20 GLN 30 HG2 0.00 -0.01 -0.00 -0.04 2.40 2.35 1r7fA20 GLN 30 HG3 0.01 0.04 -0.20 -0.04 2.39 2.19 1r7fA20 GLN 30 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.93 1r7fA20 GLN 30 HE22 0.00 0.00 -0.00 -0.04 7.69 7.65 1r7fA20 LEU 31 H 0.02 0.15 0.11 -0.55 8.37 8.10 1r7fA20 LEU 31 HA 0.01 0.18 0.55 -0.75 4.35 4.34 1r7fA20 LEU 31 HB2 0.02 0.06 -0.44 -0.04 1.64 1.24 1r7fA20 LEU 31 HB3 0.02 0.01 0.00 -0.04 1.64 1.64 1r7fA20 LEU 31 HG 0.01 0.01 0.05 -0.04 1.64 1.67 1r7fA20 LEU 31 HD13 0.01 0.00 -0.05 -0.04 0.93 0.86 1r7fA20 LEU 31 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87