============================================================================= 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 -19.225 2.676 5.445 -99.200 -91.000 TRP6 4 1.020 -16.840 2.827 5.625 -99.200 -91.000 TRP 9 1.040 -12.337 -3.771 0.813 -99.200 -91.000 TRP6 9 1.020 -14.017 -4.283 -0.820 -99.200 -91.000 TRP 11 1.040 -9.086 1.757 6.797 -99.200 -91.000 TRP6 11 1.020 -7.204 2.340 8.161 -99.200 -91.000 PHE 19 1.000 4.345 -1.147 8.241 -99.200 -91.000 TRP 22 1.040 8.461 1.548 5.661 -99.200 -91.000 TRP6 22 1.020 10.290 0.262 6.527 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r7fA13 SER 1 HA -0.05 -0.09 0.20 -0.75 4.49 3.80 1r7fA13 SER 1 HB2 -0.02 -0.01 0.04 -0.04 3.95 3.91 1r7fA13 SER 1 HB3 -0.02 -0.02 -0.02 -0.04 3.93 3.83 1r7fA13 GLY 2 H -0.12 0.06 0.10 -0.55 8.43 7.92 1r7fA13 GLY 2 HA2 -0.09 0.10 0.60 -0.51 4.01 4.11 1r7fA13 GLY 2 HA3 -0.37 -0.01 0.35 -0.51 4.01 3.48 1r7fA13 SER 3 H 0.12 0.15 0.15 -0.55 8.46 8.33 1r7fA13 SER 3 HA 0.00 0.21 0.74 -0.75 4.49 4.70 1r7fA13 SER 3 HB2 0.14 0.05 0.10 -0.04 3.95 4.19 1r7fA13 SER 3 HB3 0.17 -0.03 0.16 -0.04 3.93 4.18 1r7fA13 TRP 4 H -0.46 0.18 -0.28 -0.55 7.97 6.86 1r7fA13 TRP 4 HA -0.10 0.11 0.63 -0.75 4.62 4.51 1r7fA13 TRP 4 HB2 -0.10 -0.17 0.07 -0.04 3.23 2.99 1r7fA13 TRP 4 HB3 -0.07 0.22 -0.13 -0.04 3.23 3.22 1r7fA13 TRP 4 HD1 -0.05 -0.02 -0.14 -0.04 7.22 6.97 1r7fA13 TRP 4 HE1 -0.05 0.08 0.04 -0.04 10.20 10.23 1r7fA13 TRP 4 HE3 -0.12 -0.29 -0.15 -0.04 7.59 6.99 1r7fA13 TRP 4 HZ2 -0.08 0.07 0.00 -0.04 7.44 7.39 1r7fA13 TRP 4 HZ3 -0.02 -0.05 -0.27 -0.04 7.13 6.74 1r7fA13 TRP 4 HH2 -0.09 0.07 -0.04 -0.04 7.19 7.08 1r7fA13 LEU 5 H -0.13 0.20 0.14 -0.55 8.37 8.03 1r7fA13 LEU 5 HA -0.58 0.20 0.84 -0.75 4.35 4.06 1r7fA13 LEU 5 HB2 -0.27 0.01 -0.09 -0.04 1.64 1.25 1r7fA13 LEU 5 HB3 -0.55 0.05 0.05 -0.04 1.64 1.16 1r7fA13 LEU 5 HG -0.39 0.05 0.06 -0.04 1.64 1.32 1r7fA13 LEU 5 HD13 -0.09 0.02 -0.03 -0.04 0.93 0.78 1r7fA13 LEU 5 HD23 -0.26 -0.01 0.08 -0.04 0.89 0.66 1r7fA13 ARG 6 H -0.12 0.03 0.10 -0.55 8.46 7.92 1r7fA13 ARG 6 HA -0.65 0.25 0.77 -0.75 4.34 3.96 1r7fA13 ARG 6 HB2 -0.04 -0.05 0.18 -0.04 1.90 1.95 1r7fA13 ARG 6 HB3 0.04 0.07 0.02 -0.04 1.80 1.89 1r7fA13 ARG 6 HG2 0.11 0.06 0.03 -0.04 1.67 1.82 1r7fA13 ARG 6 HG3 0.23 0.04 0.08 -0.04 1.67 1.99 1r7fA13 ARG 6 HD2 -0.07 0.05 -0.11 -0.04 3.22 3.05 1r7fA13 ARG 6 HD3 -0.04 -0.08 -0.01 -0.04 3.22 3.05 1r7fA13 ASP 7 H 0.17 0.06 0.07 -0.55 8.40 8.15 1r7fA13 ASP 7 HA 0.14 0.14 0.46 -0.75 4.63 4.62 1r7fA13 ASP 7 HB2 0.17 -0.01 0.06 -0.04 2.71 2.89 1r7fA13 ASP 7 HB3 0.00 0.08 0.03 -0.04 2.70 2.76 1r7fA13 ILE 8 H 0.22 0.03 -0.42 -0.55 8.25 7.53 1r7fA13 ILE 8 HA 0.60 0.09 0.34 -0.75 4.18 4.46 1r7fA13 ILE 8 HB -0.37 0.04 0.05 -0.04 1.89 1.58 1r7fA13 ILE 8 HG12 0.21 0.02 -0.07 -0.04 1.49 1.61 1r7fA13 ILE 8 HG13 0.30 -0.01 0.06 -0.04 1.21 1.52 1r7fA13 ILE 8 HG23 -0.55 0.01 -0.17 -0.04 0.93 0.18 1r7fA13 ILE 8 HD13 -0.30 0.02 0.02 -0.04 0.88 0.59 1r7fA13 TRP 9 H -0.09 0.19 -0.53 -0.55 7.97 7.00 1r7fA13 TRP 9 HA 0.00 0.07 0.41 -0.75 4.62 4.34 1r7fA13 TRP 9 HB2 0.07 0.18 0.13 -0.04 3.23 3.57 1r7fA13 TRP 9 HB3 0.02 -0.00 0.04 -0.04 3.23 3.24 1r7fA13 TRP 9 HD1 0.01 -0.03 -0.08 -0.04 7.22 7.09 1r7fA13 TRP 9 HE1 -0.00 -0.02 0.02 -0.04 10.20 10.15 1r7fA13 TRP 9 HE3 0.05 -0.01 0.13 -0.04 7.59 7.72 1r7fA13 TRP 9 HZ2 0.00 -0.04 0.03 -0.04 7.44 7.39 1r7fA13 TRP 9 HZ3 0.04 -0.04 0.02 -0.04 7.13 7.10 1r7fA13 TRP 9 HH2 0.02 -0.03 -0.01 -0.04 7.19 7.12 1r7fA13 ASP 10 H 0.29 0.22 -0.27 -0.55 8.40 8.10 1r7fA13 ASP 10 HA 0.15 0.04 0.40 -0.75 4.63 4.46 1r7fA13 ASP 10 HB2 0.18 0.01 0.17 -0.04 2.71 3.03 1r7fA13 ASP 10 HB3 0.19 0.11 0.14 -0.04 2.70 3.11 1r7fA13 TRP 11 H 0.39 0.44 -0.18 -0.55 7.97 8.08 1r7fA13 TRP 11 HA 0.08 0.02 0.40 -0.75 4.62 4.37 1r7fA13 TRP 11 HB2 0.10 -0.02 0.08 -0.04 3.23 3.36 1r7fA13 TRP 11 HB3 0.15 0.07 0.16 -0.04 3.23 3.56 1r7fA13 TRP 11 HD1 0.12 -0.01 0.16 -0.04 7.22 7.44 1r7fA13 TRP 11 HE1 0.05 -0.02 -0.02 -0.04 10.20 10.17 1r7fA13 TRP 11 HE3 0.07 -0.03 0.04 -0.04 7.59 7.62 1r7fA13 TRP 11 HZ2 0.03 0.01 -0.03 -0.04 7.44 7.41 1r7fA13 TRP 11 HZ3 0.05 -0.00 0.00 -0.04 7.13 7.15 1r7fA13 TRP 11 HH2 0.04 0.02 -0.02 -0.04 7.19 7.18 1r7fA13 ILE 12 H -0.32 0.36 -0.31 -0.55 8.25 7.43 1r7fA13 ILE 12 HA -1.26 0.05 0.50 -0.75 4.18 2.71 1r7fA13 ILE 12 HB -0.19 0.10 0.21 -0.04 1.89 1.96 1r7fA13 ILE 12 HG12 -0.94 0.05 0.03 -0.04 1.49 0.58 1r7fA13 ILE 12 HG13 -0.15 -0.02 0.01 -0.04 1.21 1.02 1r7fA13 ILE 12 HG23 -0.21 -0.01 -0.10 -0.04 0.93 0.57 1r7fA13 ILE 12 HD13 -0.91 -0.00 -0.01 -0.04 0.88 -0.08 1r7fA13 CYS 13 H -0.08 0.70 0.00 -0.55 8.50 8.57 1r7fA13 CYS 13 HA -0.07 0.01 0.40 -0.75 4.58 4.17 1r7fA13 CYS 13 HB2 0.03 0.12 0.13 -0.04 2.97 3.21 1r7fA13 CYS 13 HB3 0.03 0.04 0.13 -0.04 2.97 3.13 1r7fA13 GLU 14 H -0.01 0.57 -0.23 -0.55 8.60 8.39 1r7fA13 GLU 14 HA 0.04 0.02 0.42 -0.75 4.29 4.00 1r7fA13 GLU 14 HB2 0.09 0.15 0.15 -0.04 2.09 2.44 1r7fA13 GLU 14 HB3 0.11 0.05 0.12 -0.04 1.99 2.23 1r7fA13 GLU 14 HG2 0.11 -0.00 -0.03 -0.04 2.34 2.37 1r7fA13 GLU 14 HG3 0.07 -0.04 0.05 -0.04 2.34 2.37 1r7fA13 VAL 15 H -0.10 0.41 -0.12 -0.55 8.24 7.88 1r7fA13 VAL 15 HA 0.08 0.01 0.40 -0.75 4.13 3.86 1r7fA13 VAL 15 HB -0.36 0.12 0.18 -0.04 2.12 2.01 1r7fA13 VAL 15 HG13 0.01 -0.02 -0.03 -0.04 0.97 0.89 1r7fA13 VAL 15 HG23 0.14 0.06 0.09 -0.04 0.95 1.20 1r7fA13 LEU 16 H -0.10 0.51 -0.34 -0.55 8.37 7.90 1r7fA13 LEU 16 HA 0.01 0.00 0.38 -0.75 4.35 3.99 1r7fA13 LEU 16 HB2 -0.08 0.19 0.23 -0.04 1.64 1.94 1r7fA13 LEU 16 HB3 -0.02 -0.01 0.01 -0.04 1.64 1.57 1r7fA13 LEU 16 HG -0.05 -0.04 0.04 -0.04 1.64 1.55 1r7fA13 LEU 16 HD13 -0.16 -0.03 -0.03 -0.04 0.93 0.67 1r7fA13 LEU 16 HD23 -0.07 -0.02 -0.03 -0.04 0.89 0.73 1r7fA13 SER 17 H 0.02 0.54 -0.17 -0.55 8.46 8.31 1r7fA13 SER 17 HA 0.03 0.01 0.39 -0.75 4.49 4.17 1r7fA13 SER 17 HB2 0.03 0.12 0.19 -0.04 3.95 4.25 1r7fA13 SER 17 HB3 0.05 0.08 0.12 -0.04 3.93 4.14 1r7fA13 ASP 18 H 0.10 0.47 -0.19 -0.55 8.40 8.23 1r7fA13 ASP 18 HA 0.14 -0.02 0.40 -0.75 4.63 4.39 1r7fA13 ASP 18 HB2 0.15 0.16 0.21 -0.04 2.71 3.19 1r7fA13 ASP 18 HB3 0.16 -0.04 0.05 -0.04 2.70 2.83 1r7fA13 PHE 19 H 0.28 0.39 -0.53 -0.55 8.34 7.93 1r7fA13 PHE 19 HA 0.54 0.08 0.73 -0.75 4.62 5.22 1r7fA13 PHE 19 HB2 0.11 0.12 0.10 -0.04 3.15 3.44 1r7fA13 PHE 19 HB3 0.10 0.04 0.05 -0.04 3.06 3.21 1r7fA13 PHE 19 HD2 0.15 0.01 -0.02 -0.04 7.28 7.37 1r7fA13 PHE 19 HE2 0.13 -0.01 0.01 -0.04 7.38 7.47 1r7fA13 PHE 19 HZ 0.11 -0.01 0.01 -0.04 7.32 7.39 1r7fA13 LYS 20 H 0.13 0.43 -0.01 -0.55 8.42 8.41 1r7fA13 LYS 20 HA -0.20 0.13 0.83 -0.75 4.32 4.32 1r7fA13 LYS 20 HB2 0.04 0.09 0.05 -0.04 1.87 2.01 1r7fA13 LYS 20 HB3 -0.02 -0.00 0.06 -0.04 1.79 1.79 1r7fA13 LYS 20 HG2 -0.08 -0.03 0.12 -0.04 1.46 1.43 1r7fA13 LYS 20 HG3 -0.09 0.00 0.12 -0.04 1.46 1.45 1r7fA13 LYS 20 HD2 -0.01 -0.00 -0.00 -0.04 1.69 1.64 1r7fA13 LYS 20 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 1r7fA13 LYS 20 HE2 -0.05 -0.01 0.02 -0.04 2.99 2.91 1r7fA13 LYS 20 HE3 -0.03 -0.01 0.00 -0.04 2.99 2.91 1r7fA13 THR 21 H -0.01 0.22 -0.18 -0.55 8.28 7.76 1r7fA13 THR 21 HA -0.08 0.15 0.82 -0.75 4.39 4.52 1r7fA13 THR 21 HB 0.08 0.07 0.14 -0.04 4.32 4.57 1r7fA13 THR 21 HG23 0.04 -0.02 -0.11 -0.04 1.22 1.09 1r7fA13 TRP 22 H 0.10 0.22 -0.03 -0.55 7.97 7.72 1r7fA13 TRP 22 HA -0.04 0.07 0.39 -0.75 4.62 4.29 1r7fA13 TRP 22 HB2 -0.08 0.01 0.08 -0.04 3.23 3.21 1r7fA13 TRP 22 HB3 -0.08 0.08 0.14 -0.04 3.23 3.33 1r7fA13 TRP 22 HD1 -0.19 0.36 0.20 -0.04 7.22 7.55 1r7fA13 TRP 22 HE1 -0.99 0.04 0.19 -0.04 10.20 9.41 1r7fA13 TRP 22 HE3 -0.08 -0.04 -0.32 -0.04 7.59 7.11 1r7fA13 TRP 22 HZ2 -0.30 0.00 0.02 -0.04 7.44 7.12 1r7fA13 TRP 22 HZ3 -0.06 0.04 -0.07 -0.04 7.13 7.00 1r7fA13 TRP 22 HH2 -0.08 -0.00 -0.02 -0.04 7.19 7.05 1r7fA13 LEU 23 H -1.16 0.11 -0.53 -0.55 8.37 6.24 1r7fA13 LEU 23 HA -0.79 0.13 0.33 -0.75 4.35 3.26 1r7fA13 LEU 23 HB2 -0.86 0.01 -0.02 -0.04 1.64 0.72 1r7fA13 LEU 23 HB3 -0.54 0.04 -0.09 -0.04 1.64 1.00 1r7fA13 LEU 23 HG -3.54 -0.03 -0.06 -0.04 1.64 -2.03 1r7fA13 LEU 23 HD13 -0.84 0.06 0.07 -0.04 0.93 0.18 1r7fA13 LEU 23 HD23 -0.40 0.00 -0.03 -0.04 0.89 0.42 1r7fA13 LYS 24 H -0.29 0.20 -0.25 -0.55 8.42 7.52 1r7fA13 LYS 24 HA -0.12 0.02 0.28 -0.75 4.32 3.75 1r7fA13 LYS 24 HB2 -0.13 0.08 0.14 -0.04 1.87 1.92 1r7fA13 LYS 24 HB3 -0.08 0.08 0.02 -0.04 1.79 1.77 1r7fA13 LYS 24 HG2 -0.07 -0.00 0.07 -0.04 1.46 1.42 1r7fA13 LYS 24 HG3 -0.07 0.00 0.04 -0.04 1.46 1.40 1r7fA13 LYS 24 HD2 -0.04 0.02 -0.07 -0.04 1.69 1.56 1r7fA13 LYS 24 HD3 -0.04 -0.04 -0.04 -0.04 1.68 1.53 1r7fA13 LYS 24 HE2 -0.03 0.02 0.02 -0.04 2.99 2.96 1r7fA13 LYS 24 HE3 -0.03 0.00 0.02 -0.04 2.99 2.93 1r7fA13 ALA 25 H -0.07 0.18 -0.75 -0.55 8.40 7.22 1r7fA13 ALA 25 HA -0.00 0.07 0.67 -0.75 4.34 4.32 1r7fA13 ALA 25 HB3 0.04 0.00 0.03 -0.04 1.41 1.44 1r7fA13 LYS 26 H 0.04 0.50 -0.01 -0.55 8.42 8.40 1r7fA13 LYS 26 HA 0.06 0.10 0.66 -0.75 4.32 4.40 1r7fA13 LYS 26 HB2 0.24 0.02 0.15 -0.04 1.87 2.24 1r7fA13 LYS 26 HB3 0.30 -0.03 0.11 -0.04 1.79 2.13 1r7fA13 LYS 26 HG2 0.11 0.01 0.17 -0.04 1.46 1.70 1r7fA13 LYS 26 HG3 0.09 -0.03 0.06 -0.04 1.46 1.54 1r7fA13 LYS 26 HD2 0.06 -0.04 0.03 -0.04 1.69 1.70 1r7fA13 LYS 26 HD3 0.21 -0.01 0.02 -0.04 1.68 1.86 1r7fA13 LYS 26 HE2 0.36 0.02 0.02 -0.04 2.99 3.35 1r7fA13 LYS 26 HE3 0.12 0.00 0.06 -0.04 2.99 3.12 1r7fA13 LEU 27 H -0.02 0.07 -0.61 -0.55 8.37 7.26 1r7fA13 LEU 27 HA -0.00 0.14 0.90 -0.75 4.35 4.63 1r7fA13 LEU 27 HB2 -0.11 -0.02 -0.09 -0.04 1.64 1.38 1r7fA13 LEU 27 HB3 -0.08 -0.09 0.03 -0.04 1.64 1.46 1r7fA13 LEU 27 HG -0.03 0.02 -0.16 -0.04 1.64 1.42 1r7fA13 LEU 27 HD13 -0.04 -0.01 -0.00 -0.04 0.93 0.84 1r7fA13 LEU 27 HD23 -0.08 -0.03 -0.10 -0.04 0.89 0.64 1r7fA13 MET 28 H -0.04 0.15 -0.08 -0.55 8.47 7.96 1r7fA13 MET 28 HA -0.01 0.12 0.52 -0.75 4.52 4.40 1r7fA13 MET 28 HB2 -0.02 0.03 -0.41 -0.04 2.15 1.71 1r7fA13 MET 28 HB3 -0.03 -0.07 0.12 -0.04 2.03 2.01 1r7fA13 MET 28 HG2 -0.01 -0.08 0.04 -0.04 2.63 2.53 1r7fA13 MET 28 HG3 -0.01 0.04 0.07 -0.04 2.56 2.61 1r7fA13 MET 28 HE3 -0.01 -0.01 0.02 -0.04 2.10 2.06 1r7fA13 PRO 29 HA -0.02 0.10 0.50 -0.51 4.44 4.51 1r7fA13 PRO 29 HB2 -0.00 -0.05 0.01 -0.04 2.28 2.19 1r7fA13 PRO 29 HB3 -0.01 0.10 0.24 -0.04 2.02 2.30 1r7fA13 PRO 29 HG2 0.00 -0.06 -0.05 -0.04 2.03 1.88 1r7fA13 PRO 29 HG3 0.00 0.30 0.17 -0.04 2.03 2.46 1r7fA13 PRO 29 HD2 -0.00 0.10 -0.02 -0.04 3.68 3.71 1r7fA13 PRO 29 HD3 -0.01 -0.03 -0.12 -0.04 3.65 3.45 1r7fA13 GLN 30 H -0.01 0.11 0.10 -0.55 8.47 8.13 1r7fA13 GLN 30 HA -0.01 0.15 0.63 -0.75 4.36 4.38 1r7fA13 GLN 30 HB2 -0.01 -0.00 0.15 -0.04 2.15 2.24 1r7fA13 GLN 30 HB3 -0.01 -0.02 0.25 -0.04 2.02 2.20 1r7fA13 GLN 30 HG2 -0.00 -0.02 -0.02 -0.04 2.40 2.31 1r7fA13 GLN 30 HG3 -0.01 0.05 0.04 -0.04 2.39 2.43 1r7fA13 GLN 30 HE21 -0.00 -0.01 0.02 -0.04 6.97 6.93 1r7fA13 GLN 30 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.65 1r7fA13 LEU 31 H -0.00 0.44 -0.03 -0.55 8.37 8.23 1r7fA13 LEU 31 HA -0.00 0.19 0.62 -0.75 4.35 4.41 1r7fA13 LEU 31 HB2 0.00 -0.01 -0.37 -0.04 1.64 1.21 1r7fA13 LEU 31 HB3 0.00 0.03 -0.02 -0.04 1.64 1.61 1r7fA13 LEU 31 HG 0.00 -0.02 0.04 -0.04 1.64 1.62 1r7fA13 LEU 31 HD13 0.00 0.03 -0.03 -0.04 0.93 0.90 1r7fA13 LEU 31 HD23 0.01 0.00 -0.02 -0.04 0.89 0.83