============================================================================= 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 -16.032 8.113 -0.147 -99.200 -91.000 TRP6 4 1.020 -14.270 7.995 1.474 -99.200 -91.000 TRP 9 1.040 -12.006 -1.548 3.739 -99.200 -91.000 TRP6 9 1.020 -11.801 0.517 4.941 -99.200 -91.000 TRP 11 1.040 -5.566 3.650 -3.532 -99.200 -91.000 TRP6 11 1.020 -5.430 5.187 -1.699 -99.200 -91.000 PHE 19 1.000 3.428 4.214 2.664 -99.200 -91.000 TRP 22 1.040 8.194 2.924 -3.626 -99.200 -91.000 TRP6 22 1.020 9.475 4.649 -2.565 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r7dA1 SER 1 HA 0.07 -0.06 0.14 -0.75 4.49 3.89 1r7dA1 SER 1 HB2 0.25 -0.08 -0.17 -0.04 3.95 3.91 1r7dA1 SER 1 HB3 0.17 0.02 -0.00 -0.04 3.93 4.08 1r7dA1 GLY 2 H 0.07 0.05 -0.00 -0.55 8.43 8.00 1r7dA1 GLY 2 HA2 0.04 0.23 0.77 -0.51 4.01 4.54 1r7dA1 GLY 2 HA3 0.04 -0.04 0.37 -0.51 4.01 3.87 1r7dA1 SER 3 H 0.04 0.14 0.13 -0.55 8.46 8.23 1r7dA1 SER 3 HA 0.06 0.13 0.79 -0.75 4.49 4.73 1r7dA1 SER 3 HB2 0.02 0.06 0.16 -0.04 3.95 4.15 1r7dA1 SER 3 HB3 0.01 -0.03 0.18 -0.04 3.93 4.05 1r7dA1 TRP 4 H 0.20 0.18 0.17 -0.55 7.97 7.98 1r7dA1 TRP 4 HA 0.01 0.25 0.90 -0.75 4.62 5.01 1r7dA1 TRP 4 HB2 -0.02 0.10 -0.15 -0.04 3.23 3.12 1r7dA1 TRP 4 HB3 -0.03 -0.02 0.10 -0.04 3.23 3.24 1r7dA1 TRP 4 HD1 -0.01 0.02 -0.08 -0.04 7.22 7.10 1r7dA1 TRP 4 HE1 -0.01 0.03 -0.02 -0.04 10.20 10.16 1r7dA1 TRP 4 HE3 0.03 -0.03 -0.47 -0.04 7.59 7.08 1r7dA1 TRP 4 HZ2 0.01 0.03 -0.02 -0.04 7.44 7.42 1r7dA1 TRP 4 HZ3 0.14 0.01 -0.07 -0.04 7.13 7.17 1r7dA1 TRP 4 HH2 0.07 0.03 -0.03 -0.04 7.19 7.22 1r7dA1 LEU 5 H 0.26 0.17 0.18 -0.55 8.37 8.44 1r7dA1 LEU 5 HA 0.24 0.17 0.50 -0.75 4.35 4.50 1r7dA1 LEU 5 HB2 -0.43 0.08 0.11 -0.04 1.64 1.36 1r7dA1 LEU 5 HB3 0.04 0.05 0.11 -0.04 1.64 1.80 1r7dA1 LEU 5 HG -0.06 -0.20 0.05 -0.04 1.64 1.39 1r7dA1 LEU 5 HD13 -0.31 0.03 -0.12 -0.04 0.93 0.48 1r7dA1 LEU 5 HD23 -0.05 0.03 0.06 -0.04 0.89 0.89 1r7dA1 ARG 6 H 0.04 -0.09 -0.31 -0.55 8.46 7.55 1r7dA1 ARG 6 HA -0.03 0.25 0.75 -0.75 4.34 4.56 1r7dA1 ARG 6 HB2 -0.02 -0.05 0.07 -0.04 1.90 1.87 1r7dA1 ARG 6 HB3 0.02 0.03 -0.00 -0.04 1.80 1.81 1r7dA1 ARG 6 HG2 -0.00 0.04 -0.01 -0.04 1.67 1.66 1r7dA1 ARG 6 HG3 0.02 0.02 0.02 -0.04 1.67 1.70 1r7dA1 ARG 6 HD2 -0.19 0.07 -0.05 -0.04 3.22 3.01 1r7dA1 ARG 6 HD3 -0.11 -0.02 -0.06 -0.04 3.22 2.99 1r7dA1 ASP 7 H 0.04 -0.01 -0.20 -0.55 8.40 7.68 1r7dA1 ASP 7 HA 0.05 0.11 0.41 -0.75 4.63 4.45 1r7dA1 ASP 7 HB2 -0.01 -0.06 0.08 -0.04 2.71 2.68 1r7dA1 ASP 7 HB3 -0.09 0.11 0.03 -0.04 2.70 2.72 1r7dA1 ILE 8 H -0.01 0.27 -0.25 -0.55 8.25 7.71 1r7dA1 ILE 8 HA 0.05 0.07 0.45 -0.75 4.18 3.99 1r7dA1 ILE 8 HB -0.03 0.19 0.10 -0.04 1.89 2.12 1r7dA1 ILE 8 HG12 -0.54 -0.01 0.03 -0.04 1.49 0.93 1r7dA1 ILE 8 HG13 -0.47 -0.09 0.08 -0.04 1.21 0.69 1r7dA1 ILE 8 HG23 0.05 -0.01 -0.01 -0.04 0.93 0.93 1r7dA1 ILE 8 HD13 -1.92 -0.03 0.04 -0.04 0.88 -1.08 1r7dA1 TRP 9 H 0.42 0.09 -0.81 -0.55 7.97 7.12 1r7dA1 TRP 9 HA 0.08 0.05 0.36 -0.75 4.62 4.35 1r7dA1 TRP 9 HB2 0.06 0.10 0.15 -0.04 3.23 3.49 1r7dA1 TRP 9 HB3 0.05 -0.00 0.02 -0.04 3.23 3.26 1r7dA1 TRP 9 HD1 0.04 -0.02 0.01 -0.04 7.22 7.20 1r7dA1 TRP 9 HE1 0.04 -0.01 0.01 -0.04 10.20 10.20 1r7dA1 TRP 9 HE3 0.11 -0.12 -0.13 -0.04 7.59 7.41 1r7dA1 TRP 9 HZ2 0.05 -0.00 0.01 -0.04 7.44 7.46 1r7dA1 TRP 9 HZ3 0.17 -0.02 -0.02 -0.04 7.13 7.22 1r7dA1 TRP 9 HH2 0.08 -0.00 0.00 -0.04 7.19 7.24 1r7dA1 ASP 10 H 0.25 0.34 -0.20 -0.55 8.40 8.25 1r7dA1 ASP 10 HA 0.07 0.05 0.39 -0.75 4.63 4.39 1r7dA1 ASP 10 HB2 0.12 0.04 0.13 -0.04 2.71 2.96 1r7dA1 ASP 10 HB3 0.13 0.08 0.11 -0.04 2.70 2.98 1r7dA1 TRP 11 H 0.28 0.24 -0.31 -0.55 7.97 7.64 1r7dA1 TRP 11 HA -0.03 0.03 0.44 -0.75 4.62 4.31 1r7dA1 TRP 11 HB2 -0.04 0.02 0.11 -0.04 3.23 3.28 1r7dA1 TRP 11 HB3 -0.05 0.12 0.17 -0.04 3.23 3.43 1r7dA1 TRP 11 HD1 -0.04 0.00 0.03 -0.04 7.22 7.17 1r7dA1 TRP 11 HE1 -0.04 0.01 -0.01 -0.04 10.20 10.11 1r7dA1 TRP 11 HE3 -0.06 0.09 -0.03 -0.04 7.59 7.55 1r7dA1 TRP 11 HZ2 -0.04 0.01 -0.02 -0.04 7.44 7.35 1r7dA1 TRP 11 HZ3 -0.03 0.01 -0.02 -0.04 7.13 7.04 1r7dA1 TRP 11 HH2 -0.01 0.01 -0.02 -0.04 7.19 7.13 1r7dA1 ILE 12 H 0.18 0.63 -0.11 -0.55 8.25 8.39 1r7dA1 ILE 12 HA -0.58 -0.01 0.39 -0.75 4.18 3.23 1r7dA1 ILE 12 HB -0.26 0.14 0.21 -0.04 1.89 1.95 1r7dA1 ILE 12 HG12 0.04 -0.04 0.04 -0.04 1.49 1.49 1r7dA1 ILE 12 HG13 0.43 0.08 0.07 -0.04 1.21 1.75 1r7dA1 ILE 12 HG23 -0.45 -0.02 -0.07 -0.04 0.93 0.36 1r7dA1 ILE 12 HD13 0.09 -0.02 -0.08 -0.04 0.88 0.82 1r7dA1 CYS 13 H -0.18 0.43 -0.42 -0.55 8.50 7.78 1r7dA1 CYS 13 HA -0.21 0.03 0.48 -0.75 4.58 4.12 1r7dA1 CYS 13 HB2 -0.16 0.10 0.14 -0.04 2.97 3.01 1r7dA1 CYS 13 HB3 -0.08 0.13 0.15 -0.04 2.97 3.12 1r7dA1 GLU 14 H -0.18 0.46 -0.07 -0.55 8.60 8.26 1r7dA1 GLU 14 HA -0.10 0.02 0.47 -0.75 4.29 3.93 1r7dA1 GLU 14 HB2 -0.13 0.14 0.27 -0.04 2.09 2.33 1r7dA1 GLU 14 HB3 -0.17 -0.01 0.03 -0.04 1.99 1.80 1r7dA1 GLU 14 HG2 -0.04 -0.03 0.06 -0.04 2.34 2.29 1r7dA1 GLU 14 HG3 -0.04 -0.01 0.06 -0.04 2.34 2.30 1r7dA1 VAL 15 H -0.50 0.58 -0.14 -0.55 8.24 7.63 1r7dA1 VAL 15 HA -0.27 0.01 0.43 -0.75 4.13 3.55 1r7dA1 VAL 15 HB -0.65 0.13 0.14 -0.04 2.12 1.69 1r7dA1 VAL 15 HG13 -0.16 -0.01 -0.04 -0.04 0.97 0.72 1r7dA1 VAL 15 HG23 -1.48 -0.03 -0.01 -0.04 0.95 -0.61 1r7dA1 LEU 16 H -0.22 0.38 -0.32 -0.55 8.37 7.65 1r7dA1 LEU 16 HA -0.07 0.03 0.44 -0.75 4.35 4.00 1r7dA1 LEU 16 HB2 -0.19 0.15 0.20 -0.04 1.64 1.76 1r7dA1 LEU 16 HB3 -0.13 0.10 0.18 -0.04 1.64 1.75 1r7dA1 LEU 16 HG -0.08 -0.03 -0.01 -0.04 1.64 1.48 1r7dA1 LEU 16 HD13 -0.16 -0.01 0.03 -0.04 0.93 0.75 1r7dA1 LEU 16 HD23 -0.11 -0.01 -0.01 -0.04 0.89 0.73 1r7dA1 SER 17 H -0.08 0.45 -0.11 -0.55 8.46 8.18 1r7dA1 SER 17 HA -0.01 0.06 0.48 -0.75 4.49 4.26 1r7dA1 SER 17 HB2 -0.02 -0.03 0.06 -0.04 3.95 3.91 1r7dA1 SER 17 HB3 -0.04 0.02 0.13 -0.04 3.93 4.00 1r7dA1 ASP 18 H -0.04 0.57 -0.12 -0.55 8.40 8.26 1r7dA1 ASP 18 HA 0.03 -0.00 0.48 -0.75 4.63 4.39 1r7dA1 ASP 18 HB2 -0.07 0.18 0.19 -0.04 2.71 2.97 1r7dA1 ASP 18 HB3 -0.13 0.05 0.13 -0.04 2.70 2.72 1r7dA1 PHE 19 H 0.11 0.58 -0.21 -0.55 8.34 8.26 1r7dA1 PHE 19 HA -0.01 -0.03 0.38 -0.75 4.62 4.21 1r7dA1 PHE 19 HB2 -0.10 0.30 0.26 -0.04 3.15 3.57 1r7dA1 PHE 19 HB3 -0.05 -0.00 -0.01 -0.04 3.06 2.96 1r7dA1 PHE 19 HD2 -0.10 0.07 0.04 -0.04 7.28 7.24 1r7dA1 PHE 19 HE2 -0.11 -0.02 0.00 -0.04 7.38 7.21 1r7dA1 PHE 19 HZ -0.11 -0.02 0.00 -0.04 7.32 7.15 1r7dA1 LYS 20 H 0.12 0.28 -0.56 -0.55 8.42 7.70 1r7dA1 LYS 20 HA 0.11 0.07 0.55 -0.75 4.32 4.29 1r7dA1 LYS 20 HB2 0.05 0.03 0.11 -0.04 1.87 2.01 1r7dA1 LYS 20 HB3 0.04 0.14 0.15 -0.04 1.79 2.08 1r7dA1 LYS 20 HG2 0.02 -0.02 -0.02 -0.04 1.46 1.40 1r7dA1 LYS 20 HG3 0.04 -0.01 0.02 -0.04 1.46 1.47 1r7dA1 LYS 20 HD2 0.02 -0.01 0.03 -0.04 1.69 1.69 1r7dA1 LYS 20 HD3 0.03 0.00 0.02 -0.04 1.68 1.69 1r7dA1 LYS 20 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 1r7dA1 LYS 20 HE3 0.00 -0.00 0.00 -0.04 2.99 2.95 1r7dA1 THR 21 H 0.08 0.36 -0.01 -0.55 8.28 8.16 1r7dA1 THR 21 HA 0.03 0.12 0.63 -0.75 4.39 4.42 1r7dA1 THR 21 HB 0.03 -0.03 0.04 -0.04 4.32 4.32 1r7dA1 THR 21 HG23 0.02 0.01 0.02 -0.04 1.22 1.23 1r7dA1 TRP 22 H 0.21 0.79 0.17 -0.55 7.97 8.60 1r7dA1 TRP 22 HA -0.06 0.01 0.38 -0.75 4.62 4.20 1r7dA1 TRP 22 HB2 -0.13 0.03 0.13 -0.04 3.23 3.22 1r7dA1 TRP 22 HB3 -0.16 -0.01 0.08 -0.04 3.23 3.10 1r7dA1 TRP 22 HD1 -0.08 -0.02 0.01 -0.04 7.22 7.08 1r7dA1 TRP 22 HE1 -0.06 -0.02 -0.01 -0.04 10.20 10.07 1r7dA1 TRP 22 HE3 -0.10 0.04 -0.28 -0.04 7.59 7.22 1r7dA1 TRP 22 HZ2 -0.05 -0.01 -0.02 -0.04 7.44 7.31 1r7dA1 TRP 22 HZ3 -0.04 0.00 -0.05 -0.04 7.13 7.00 1r7dA1 TRP 22 HH2 -0.04 -0.01 -0.03 -0.04 7.19 7.08 1r7dA1 LEU 23 H 0.31 0.29 -0.28 -0.55 8.37 8.13 1r7dA1 LEU 23 HA 0.16 0.00 0.37 -0.75 4.35 4.13 1r7dA1 LEU 23 HB2 0.25 0.30 0.17 -0.04 1.64 2.32 1r7dA1 LEU 23 HB3 0.13 0.03 -0.04 -0.04 1.64 1.72 1r7dA1 LEU 23 HG 0.17 -0.03 0.07 -0.04 1.64 1.81 1r7dA1 LEU 23 HD13 0.41 -0.01 0.02 -0.04 0.93 1.31 1r7dA1 LEU 23 HD23 0.16 -0.00 0.02 -0.04 0.89 1.03 1r7dA1 LYS 24 H 0.04 0.17 -0.53 -0.55 8.42 7.54 1r7dA1 LYS 24 HA -0.01 -0.01 0.44 -0.75 4.32 3.99 1r7dA1 LYS 24 HB2 0.02 0.22 0.22 -0.04 1.87 2.29 1r7dA1 LYS 24 HB3 -0.01 -0.01 0.17 -0.04 1.79 1.90 1r7dA1 LYS 24 HG2 -0.01 -0.00 -0.00 -0.04 1.46 1.41 1r7dA1 LYS 24 HG3 -0.02 0.06 -0.05 -0.04 1.46 1.41 1r7dA1 LYS 24 HD2 -0.00 -0.04 -0.01 -0.04 1.69 1.59 1r7dA1 LYS 24 HD3 0.00 -0.05 -0.00 -0.04 1.68 1.59 1r7dA1 LYS 24 HE2 0.02 0.09 0.05 -0.04 2.99 3.12 1r7dA1 LYS 24 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 1r7dA1 ALA 25 H -0.09 0.79 0.05 -0.55 8.40 8.61 1r7dA1 ALA 25 HA -0.10 -0.07 0.37 -0.75 4.34 3.78 1r7dA1 ALA 25 HB3 -0.18 -0.03 0.09 -0.04 1.41 1.26 1r7dA1 LYS 26 H -0.28 0.28 -0.47 -0.55 8.42 7.39 1r7dA1 LYS 26 HA -0.30 -0.07 0.39 -0.75 4.32 3.59 1r7dA1 LYS 26 HB2 -0.58 0.04 0.12 -0.04 1.87 1.41 1r7dA1 LYS 26 HB3 -0.19 0.12 0.10 -0.04 1.79 1.77 1r7dA1 LYS 26 HG2 -0.14 -0.02 -0.13 -0.04 1.46 1.13 1r7dA1 LYS 26 HG3 -0.29 -0.05 0.05 -0.04 1.46 1.13 1r7dA1 LYS 26 HD2 -0.31 -0.01 0.00 -0.04 1.69 1.34 1r7dA1 LYS 26 HD3 -0.06 -0.01 -0.01 -0.04 1.68 1.56 1r7dA1 LYS 26 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 1r7dA1 LYS 26 HE3 -0.07 -0.01 -0.01 -0.04 2.99 2.86 1r7dA1 LEU 27 H -0.10 0.24 -0.21 -0.55 8.37 7.75 1r7dA1 LEU 27 HA -0.06 0.12 0.82 -0.75 4.35 4.47 1r7dA1 LEU 27 HB2 -0.05 -0.00 0.04 -0.04 1.64 1.59 1r7dA1 LEU 27 HB3 -0.03 -0.01 0.07 -0.04 1.64 1.63 1r7dA1 LEU 27 HG -0.03 -0.07 0.12 -0.04 1.64 1.62 1r7dA1 LEU 27 HD13 -0.04 0.03 -0.06 -0.04 0.93 0.83 1r7dA1 LEU 27 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 1r7dA1 MET 28 H -0.03 -0.04 0.08 -0.55 8.47 7.93 1r7dA1 MET 28 HA -0.02 -0.07 0.35 -0.75 4.52 4.02 1r7dA1 MET 28 HB2 -0.03 0.12 -0.67 -0.04 2.15 1.53 1r7dA1 MET 28 HB3 -0.03 -0.01 -0.19 -0.04 2.03 1.77 1r7dA1 MET 28 HG2 -0.02 0.01 -0.02 -0.04 2.63 2.56 1r7dA1 MET 28 HG3 -0.02 -0.09 0.05 -0.04 2.56 2.46 1r7dA1 MET 28 HE3 -0.01 -0.02 -0.01 -0.04 2.10 2.03 1r7dA1 PRO 29 HA -0.03 0.12 0.43 -0.51 4.44 4.46 1r7dA1 PRO 29 HB2 -0.02 0.00 0.13 -0.04 2.28 2.35 1r7dA1 PRO 29 HB3 -0.02 0.02 0.10 -0.04 2.02 2.08 1r7dA1 PRO 29 HG2 -0.02 -0.04 0.16 -0.04 2.03 2.10 1r7dA1 PRO 29 HG3 -0.01 0.03 0.10 -0.04 2.03 2.11 1r7dA1 PRO 29 HD2 -0.02 0.17 0.14 -0.04 3.68 3.93 1r7dA1 PRO 29 HD3 -0.02 0.07 0.16 -0.04 3.65 3.82 1r7dA1 GLN 30 H -0.02 0.08 0.07 -0.55 8.47 8.05 1r7dA1 GLN 30 HA -0.02 0.05 0.53 -0.75 4.36 4.17 1r7dA1 GLN 30 HB2 -0.01 -0.01 0.19 -0.04 2.15 2.28 1r7dA1 GLN 30 HB3 -0.01 0.02 0.04 -0.04 2.02 2.02 1r7dA1 GLN 30 HG2 -0.01 0.01 0.02 -0.04 2.40 2.37 1r7dA1 GLN 30 HG3 -0.02 0.01 -0.05 -0.04 2.39 2.29 1r7dA1 GLN 30 HE21 -0.01 0.01 0.02 -0.04 6.97 6.95 1r7dA1 GLN 30 HE22 -0.01 -0.01 0.03 -0.04 7.69 7.66 1r7dA1 LEU 31 H -0.03 0.19 0.09 -0.55 8.37 8.07 1r7dA1 LEU 31 HA -0.04 0.03 0.14 -0.75 4.35 3.74 1r7dA1 LEU 31 HB2 -0.02 0.14 -0.49 -0.04 1.64 1.23 1r7dA1 LEU 31 HB3 -0.02 -0.01 0.03 -0.04 1.64 1.60 1r7dA1 LEU 31 HG -0.02 -0.01 -0.04 -0.04 1.64 1.52 1r7dA1 LEU 31 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.77 1r7dA1 LEU 31 HD23 -0.02 -0.00 -0.01 -0.04 0.89 0.82