============================================================================= 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 -19.187 0.631 2.944 -99.200 -91.000 TRP6 4 1.020 -17.391 1.638 4.172 -99.200 -91.000 TRP 9 1.040 -10.820 -0.348 -1.760 -99.200 -91.000 TRP6 9 1.020 -9.378 -0.820 -3.613 -99.200 -91.000 TRP 11 1.040 -8.430 2.378 7.434 -99.200 -91.000 TRP6 11 1.020 -9.545 0.522 8.457 -99.200 -91.000 PHE 19 1.000 4.270 -2.248 7.730 -99.200 -91.000 TRP 22 1.040 12.329 0.112 5.367 -99.200 -91.000 TRP6 22 1.020 12.532 -2.226 4.887 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r7fA21 SER 1 HA 0.02 -0.09 0.20 -0.75 4.49 3.87 1r7fA21 SER 1 HB2 0.01 -0.00 0.01 -0.04 3.95 3.93 1r7fA21 SER 1 HB3 0.01 -0.06 -0.00 -0.04 3.93 3.84 1r7fA21 GLY 2 H 0.03 0.01 0.04 -0.55 8.43 7.96 1r7fA21 GLY 2 HA2 0.05 -0.11 0.37 -0.51 4.01 3.81 1r7fA21 GLY 2 HA3 0.04 0.24 0.73 -0.51 4.01 4.52 1r7fA21 SER 3 H 0.12 0.02 0.09 -0.55 8.46 8.15 1r7fA21 SER 3 HA 0.10 0.32 0.88 -0.75 4.49 5.03 1r7fA21 SER 3 HB2 0.05 -0.11 0.10 -0.04 3.95 3.95 1r7fA21 SER 3 HB3 0.05 0.15 -0.04 -0.04 3.93 4.05 1r7fA21 TRP 4 H 0.19 0.13 0.20 -0.55 7.97 7.93 1r7fA21 TRP 4 HA 0.02 0.02 0.38 -0.75 4.62 4.29 1r7fA21 TRP 4 HB2 0.03 -0.03 -0.18 -0.04 3.23 3.01 1r7fA21 TRP 4 HB3 0.05 0.27 0.08 -0.04 3.23 3.59 1r7fA21 TRP 4 HD1 0.03 0.01 0.06 -0.04 7.22 7.28 1r7fA21 TRP 4 HE1 0.05 0.05 0.02 -0.04 10.20 10.27 1r7fA21 TRP 4 HE3 0.10 0.10 0.09 -0.04 7.59 7.84 1r7fA21 TRP 4 HZ2 0.06 0.05 -0.02 -0.04 7.44 7.49 1r7fA21 TRP 4 HZ3 0.13 0.04 0.04 -0.04 7.13 7.30 1r7fA21 TRP 4 HH2 0.07 0.05 -0.04 -0.04 7.19 7.24 1r7fA21 LEU 5 H 0.03 0.08 -0.34 -0.55 8.37 7.59 1r7fA21 LEU 5 HA 0.04 0.15 0.57 -0.75 4.35 4.35 1r7fA21 LEU 5 HB2 -0.01 0.05 0.07 -0.04 1.64 1.71 1r7fA21 LEU 5 HB3 0.05 0.12 0.01 -0.04 1.64 1.78 1r7fA21 LEU 5 HG -0.10 -0.17 -0.01 -0.04 1.64 1.32 1r7fA21 LEU 5 HD13 -0.11 0.02 -0.13 -0.04 0.93 0.67 1r7fA21 LEU 5 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.86 1r7fA21 ARG 6 H -0.22 0.03 -0.20 -0.55 8.46 7.52 1r7fA21 ARG 6 HA -0.65 0.17 0.47 -0.75 4.34 3.58 1r7fA21 ARG 6 HB2 -0.23 -0.10 0.09 -0.04 1.90 1.62 1r7fA21 ARG 6 HB3 -0.28 0.07 -0.00 -0.04 1.80 1.54 1r7fA21 ARG 6 HG2 -0.39 0.01 -0.00 -0.04 1.67 1.25 1r7fA21 ARG 6 HG3 -0.23 0.02 0.02 -0.04 1.67 1.44 1r7fA21 ARG 6 HD2 -0.29 0.01 0.04 -0.04 3.22 2.94 1r7fA21 ARG 6 HD3 -0.74 0.01 0.11 -0.04 3.22 2.56 1r7fA21 ASP 7 H -0.54 0.07 -0.54 -0.55 8.40 6.85 1r7fA21 ASP 7 HA -0.03 0.24 0.85 -0.75 4.63 4.94 1r7fA21 ASP 7 HB2 -0.75 -0.06 -0.05 -0.04 2.71 1.81 1r7fA21 ASP 7 HB3 -2.31 0.09 0.07 -0.04 2.70 0.50 1r7fA21 ILE 8 H -0.64 0.28 0.11 -0.55 8.25 7.44 1r7fA21 ILE 8 HA 0.13 0.07 0.46 -0.75 4.18 4.08 1r7fA21 ILE 8 HB 0.21 0.15 0.22 -0.04 1.89 2.44 1r7fA21 ILE 8 HG12 0.79 -0.04 0.03 -0.04 1.49 2.24 1r7fA21 ILE 8 HG13 0.77 -0.02 0.13 -0.04 1.21 2.05 1r7fA21 ILE 8 HG23 0.16 -0.00 -0.00 -0.04 0.93 1.04 1r7fA21 ILE 8 HD13 0.60 0.02 0.02 -0.04 0.88 1.48 1r7fA21 TRP 9 H 0.35 0.20 -0.45 -0.55 7.97 7.52 1r7fA21 TRP 9 HA -0.15 0.04 0.37 -0.75 4.62 4.13 1r7fA21 TRP 9 HB2 -0.10 -0.00 0.05 -0.04 3.23 3.14 1r7fA21 TRP 9 HB3 -0.11 0.23 0.11 -0.04 3.23 3.43 1r7fA21 TRP 9 HD1 -0.18 -0.26 -0.61 -0.04 7.22 6.13 1r7fA21 TRP 9 HE1 -0.10 0.04 0.05 -0.04 10.20 10.15 1r7fA21 TRP 9 HE3 -0.07 -0.01 -0.05 -0.04 7.59 7.42 1r7fA21 TRP 9 HZ2 -0.05 0.01 -0.00 -0.04 7.44 7.36 1r7fA21 TRP 9 HZ3 -0.04 0.01 -0.03 -0.04 7.13 7.03 1r7fA21 TRP 9 HH2 -0.03 0.01 -0.02 -0.04 7.19 7.10 1r7fA21 ASP 10 H -0.09 0.36 -0.50 -0.55 8.40 7.63 1r7fA21 ASP 10 HA -0.77 0.05 0.40 -0.75 4.63 3.56 1r7fA21 ASP 10 HB2 -0.32 0.03 0.10 -0.04 2.71 2.47 1r7fA21 ASP 10 HB3 -0.07 0.14 0.13 -0.04 2.70 2.86 1r7fA21 TRP 11 H 0.17 0.29 -0.21 -0.55 7.97 7.67 1r7fA21 TRP 11 HA -0.04 0.04 0.41 -0.75 4.62 4.27 1r7fA21 TRP 11 HB2 0.04 -0.01 0.13 -0.04 3.23 3.35 1r7fA21 TRP 11 HB3 0.03 0.26 0.25 -0.04 3.23 3.73 1r7fA21 TRP 11 HD1 -0.00 -0.05 -0.06 -0.04 7.22 7.07 1r7fA21 TRP 11 HE1 0.01 -0.00 -0.06 -0.04 10.20 10.10 1r7fA21 TRP 11 HE3 0.12 0.03 0.09 -0.04 7.59 7.78 1r7fA21 TRP 11 HZ2 0.02 0.00 -0.02 -0.04 7.44 7.40 1r7fA21 TRP 11 HZ3 0.10 -0.00 0.00 -0.04 7.13 7.19 1r7fA21 TRP 11 HH2 0.04 0.01 -0.01 -0.04 7.19 7.19 1r7fA21 ILE 12 H -0.40 0.28 -0.17 -0.55 8.25 7.41 1r7fA21 ILE 12 HA -0.61 0.04 0.48 -0.75 4.18 3.34 1r7fA21 ILE 12 HB -0.38 0.10 0.08 -0.04 1.89 1.64 1r7fA21 ILE 12 HG12 -1.06 0.02 0.01 -0.04 1.49 0.41 1r7fA21 ILE 12 HG13 -2.46 -0.06 -0.03 -0.04 1.21 -1.38 1r7fA21 ILE 12 HG23 -0.35 -0.00 -0.01 -0.04 0.93 0.53 1r7fA21 ILE 12 HD13 -0.52 0.02 0.00 -0.04 0.88 0.35 1r7fA21 CYS 13 H -0.29 0.43 -0.28 -0.55 8.50 7.80 1r7fA21 CYS 13 HA -0.21 0.00 0.38 -0.75 4.58 4.00 1r7fA21 CYS 13 HB2 -0.62 0.14 0.13 -0.04 2.97 2.57 1r7fA21 CYS 13 HB3 -0.39 0.11 0.21 -0.04 2.97 2.86 1r7fA21 GLU 14 H -0.12 0.48 -0.16 -0.55 8.60 8.25 1r7fA21 GLU 14 HA -0.05 0.04 0.47 -0.75 4.29 3.99 1r7fA21 GLU 14 HB2 -0.04 0.04 0.14 -0.04 2.09 2.19 1r7fA21 GLU 14 HB3 0.03 0.07 0.15 -0.04 1.99 2.19 1r7fA21 GLU 14 HG2 0.00 -0.04 -0.01 -0.04 2.34 2.26 1r7fA21 GLU 14 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.32 1r7fA21 VAL 15 H -0.02 0.37 -0.10 -0.55 8.24 7.93 1r7fA21 VAL 15 HA 0.04 0.02 0.42 -0.75 4.13 3.85 1r7fA21 VAL 15 HB -0.10 0.06 0.20 -0.04 2.12 2.24 1r7fA21 VAL 15 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.88 1r7fA21 VAL 15 HG23 0.18 0.04 0.08 -0.04 0.95 1.22 1r7fA21 LEU 16 H -0.08 0.67 -0.28 -0.55 8.37 8.13 1r7fA21 LEU 16 HA 0.00 -0.01 0.40 -0.75 4.35 3.99 1r7fA21 LEU 16 HB2 -0.10 0.11 0.11 -0.04 1.64 1.72 1r7fA21 LEU 16 HB3 -0.06 0.16 0.12 -0.04 1.64 1.82 1r7fA21 LEU 16 HG 0.04 -0.09 0.06 -0.04 1.64 1.61 1r7fA21 LEU 16 HD13 -0.06 -0.01 -0.01 -0.04 0.93 0.81 1r7fA21 LEU 16 HD23 -0.01 -0.00 -0.07 -0.04 0.89 0.77 1r7fA21 SER 17 H -0.01 0.42 -0.35 -0.55 8.46 7.98 1r7fA21 SER 17 HA 0.03 -0.00 0.41 -0.75 4.49 4.18 1r7fA21 SER 17 HB2 -0.01 0.14 0.23 -0.04 3.95 4.27 1r7fA21 SER 17 HB3 0.01 0.05 0.09 -0.04 3.93 4.04 1r7fA21 ASP 18 H 0.06 0.38 -0.23 -0.55 8.40 8.06 1r7fA21 ASP 18 HA 0.06 0.02 0.43 -0.75 4.63 4.39 1r7fA21 ASP 18 HB2 0.10 0.24 0.18 -0.04 2.71 3.19 1r7fA21 ASP 18 HB3 0.08 -0.04 0.08 -0.04 2.70 2.79 1r7fA21 PHE 19 H 0.21 0.32 -0.38 -0.55 8.34 7.93 1r7fA21 PHE 19 HA 0.02 0.08 0.62 -0.75 4.62 4.59 1r7fA21 PHE 19 HB2 -0.01 0.04 0.12 -0.04 3.15 3.26 1r7fA21 PHE 19 HB3 0.00 0.07 0.07 -0.04 3.06 3.16 1r7fA21 PHE 19 HD2 -0.01 0.01 -0.03 -0.04 7.28 7.21 1r7fA21 PHE 19 HE2 -0.05 -0.01 0.01 -0.04 7.38 7.29 1r7fA21 PHE 19 HZ -0.08 -0.01 0.01 -0.04 7.32 7.21 1r7fA21 LYS 20 H 0.14 0.44 -0.06 -0.55 8.42 8.38 1r7fA21 LYS 20 HA 0.13 0.08 0.71 -0.75 4.32 4.48 1r7fA21 LYS 20 HB2 0.10 0.17 0.09 -0.04 1.87 2.19 1r7fA21 LYS 20 HB3 0.06 0.02 0.02 -0.04 1.79 1.84 1r7fA21 LYS 20 HG2 0.07 -0.08 0.11 -0.04 1.46 1.53 1r7fA21 LYS 20 HG3 0.10 0.01 0.02 -0.04 1.46 1.55 1r7fA21 LYS 20 HD2 0.04 0.01 -0.03 -0.04 1.69 1.66 1r7fA21 LYS 20 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.63 1r7fA21 LYS 20 HE2 0.05 0.00 -0.01 -0.04 2.99 2.99 1r7fA21 LYS 20 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.95 1r7fA21 THR 21 H 0.08 0.53 -0.08 -0.55 8.28 8.26 1r7fA21 THR 21 HA 0.03 0.01 0.39 -0.75 4.39 4.07 1r7fA21 THR 21 HB 0.05 0.18 0.17 -0.04 4.32 4.67 1r7fA21 THR 21 HG23 0.08 -0.03 -0.01 -0.04 1.22 1.22 1r7fA21 TRP 22 H 0.20 0.22 -0.46 -0.55 7.97 7.38 1r7fA21 TRP 22 HA -0.06 0.07 0.43 -0.75 4.62 4.31 1r7fA21 TRP 22 HB2 -0.12 0.03 0.07 -0.04 3.23 3.18 1r7fA21 TRP 22 HB3 -0.17 0.10 0.05 -0.04 3.23 3.17 1r7fA21 TRP 22 HD1 -0.06 0.00 0.02 -0.04 7.22 7.13 1r7fA21 TRP 22 HE1 -0.05 0.01 -0.01 -0.04 10.20 10.10 1r7fA21 TRP 22 HE3 -0.11 0.03 -0.19 -0.04 7.59 7.28 1r7fA21 TRP 22 HZ2 -0.04 0.01 -0.02 -0.04 7.44 7.34 1r7fA21 TRP 22 HZ3 -0.05 0.00 -0.04 -0.04 7.13 7.00 1r7fA21 TRP 22 HH2 -0.04 0.01 -0.03 -0.04 7.19 7.09 1r7fA21 LEU 23 H 0.23 0.19 -0.25 -0.55 8.37 7.99 1r7fA21 LEU 23 HA -0.20 0.02 0.37 -0.75 4.35 3.79 1r7fA21 LEU 23 HB2 0.14 0.05 0.25 -0.04 1.64 2.04 1r7fA21 LEU 23 HB3 0.03 0.02 0.00 -0.04 1.64 1.65 1r7fA21 LEU 23 HG 0.12 -0.01 0.04 -0.04 1.64 1.76 1r7fA21 LEU 23 HD13 0.06 -0.00 0.04 -0.04 0.93 0.98 1r7fA21 LEU 23 HD23 0.45 -0.01 0.04 -0.04 0.89 1.33 1r7fA21 LYS 24 H -0.05 0.41 -0.29 -0.55 8.42 7.94 1r7fA21 LYS 24 HA -0.09 0.01 0.39 -0.75 4.32 3.89 1r7fA21 LYS 24 HB2 -0.03 -0.02 0.09 -0.04 1.87 1.87 1r7fA21 LYS 24 HB3 -0.06 0.17 0.13 -0.04 1.79 2.00 1r7fA21 LYS 24 HG2 -0.06 -0.02 0.06 -0.04 1.46 1.41 1r7fA21 LYS 24 HG3 -0.03 -0.05 0.01 -0.04 1.46 1.35 1r7fA21 LYS 24 HD2 -0.04 -0.05 -0.04 -0.04 1.69 1.52 1r7fA21 LYS 24 HD3 -0.07 0.09 -0.30 -0.04 1.68 1.36 1r7fA21 LYS 24 HE2 -0.07 0.01 -0.06 -0.04 2.99 2.83 1r7fA21 LYS 24 HE3 -0.04 -0.04 -0.03 -0.04 2.99 2.84 1r7fA21 ALA 25 H -0.22 0.29 -0.23 -0.55 8.40 7.70 1r7fA21 ALA 25 HA -0.16 0.05 0.47 -0.75 4.34 3.94 1r7fA21 ALA 25 HB3 -0.25 0.00 0.14 -0.04 1.41 1.25 1r7fA21 LYS 26 H -0.75 0.63 -0.01 -0.55 8.42 7.73 1r7fA21 LYS 26 HA -0.43 0.03 0.40 -0.75 4.32 3.56 1r7fA21 LYS 26 HB2 -2.08 -0.01 0.07 -0.04 1.87 -0.18 1r7fA21 LYS 26 HB3 -0.93 0.02 0.05 -0.04 1.79 0.88 1r7fA21 LYS 26 HG2 -0.44 -0.06 -0.03 -0.04 1.46 0.89 1r7fA21 LYS 26 HG3 -0.30 0.02 -0.00 -0.04 1.46 1.14 1r7fA21 LYS 26 HD2 -0.45 0.02 -0.00 -0.04 1.69 1.21 1r7fA21 LYS 26 HD3 0.11 -0.05 -0.01 -0.04 1.68 1.68 1r7fA21 LYS 26 HE2 -0.12 0.04 0.03 -0.04 2.99 2.91 1r7fA21 LYS 26 HE3 -0.05 -0.01 0.00 -0.04 2.99 2.88 1r7fA21 LEU 27 H -0.29 0.46 -0.29 -0.55 8.37 7.70 1r7fA21 LEU 27 HA -0.12 -0.05 0.41 -0.75 4.35 3.83 1r7fA21 LEU 27 HB2 -0.12 0.11 0.13 -0.04 1.64 1.72 1r7fA21 LEU 27 HB3 -0.11 0.06 0.11 -0.04 1.64 1.66 1r7fA21 LEU 27 HG -0.06 -0.03 0.08 -0.04 1.64 1.59 1r7fA21 LEU 27 HD13 -0.03 -0.03 -0.02 -0.04 0.93 0.80 1r7fA21 LEU 27 HD23 -0.05 -0.00 -0.17 -0.04 0.89 0.63 1r7fA21 MET 28 H -0.15 0.31 -0.34 -0.55 8.47 7.75 1r7fA21 MET 28 HA -0.07 0.04 0.70 -0.75 4.52 4.43 1r7fA21 MET 28 HB2 -0.08 0.04 0.14 -0.04 2.15 2.21 1r7fA21 MET 28 HB3 -0.08 0.01 0.18 -0.04 2.03 2.09 1r7fA21 MET 28 HG2 -0.05 -0.03 -0.02 -0.04 2.63 2.49 1r7fA21 MET 28 HG3 -0.05 0.03 0.04 -0.04 2.56 2.54 1r7fA21 MET 28 HE3 -0.03 -0.01 -0.01 -0.04 2.10 2.00 1r7fA21 PRO 29 HA -0.06 0.11 0.38 -0.51 4.44 4.36 1r7fA21 PRO 29 HB2 -0.03 -0.02 0.10 -0.04 2.28 2.28 1r7fA21 PRO 29 HB3 -0.04 0.02 0.10 -0.04 2.02 2.06 1r7fA21 PRO 29 HG2 -0.03 0.02 -0.05 -0.04 2.03 1.93 1r7fA21 PRO 29 HG3 -0.03 -0.00 0.07 -0.04 2.03 2.02 1r7fA21 PRO 29 HD2 -0.05 0.00 0.19 -0.04 3.68 3.79 1r7fA21 PRO 29 HD3 -0.05 0.38 0.27 -0.04 3.65 4.21 1r7fA21 GLN 30 H -0.03 0.05 0.12 -0.55 8.47 8.06 1r7fA21 GLN 30 HA -0.03 0.05 0.41 -0.75 4.36 4.04 1r7fA21 GLN 30 HB2 -0.02 -0.02 0.18 -0.04 2.15 2.25 1r7fA21 GLN 30 HB3 -0.02 -0.02 0.06 -0.04 2.02 2.00 1r7fA21 GLN 30 HG2 -0.02 0.04 0.06 -0.04 2.40 2.43 1r7fA21 GLN 30 HG3 -0.02 -0.03 0.03 -0.04 2.39 2.34 1r7fA21 GLN 30 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.84 1r7fA21 GLN 30 HE22 -0.01 -0.03 -0.08 -0.04 7.69 7.53 1r7fA21 LEU 31 H -0.03 0.23 0.11 -0.55 8.37 8.13 1r7fA21 LEU 31 HA -0.02 0.14 0.46 -0.75 4.35 4.17 1r7fA21 LEU 31 HB2 -0.03 0.17 -0.48 -0.04 1.64 1.26 1r7fA21 LEU 31 HB3 -0.02 -0.01 0.01 -0.04 1.64 1.56 1r7fA21 LEU 31 HG -0.02 -0.05 0.05 -0.04 1.64 1.58 1r7fA21 LEU 31 HD13 -0.02 0.05 -0.01 -0.04 0.93 0.91 1r7fA21 LEU 31 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81