============================================================================= 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 -19.595 -2.974 6.935 -99.200 -91.000 TRP6 4 1.020 -17.534 -3.595 7.988 -99.200 -91.000 TRP 9 1.040 -10.628 -3.528 -1.294 -99.200 -91.000 TRP6 9 1.020 -9.511 -3.348 -3.406 -99.200 -91.000 TRP 11 1.040 -8.485 -0.071 6.403 -99.200 -91.000 TRP6 11 1.020 -6.482 0.066 7.710 -99.200 -91.000 PHE 19 1.000 4.292 -2.880 4.985 -99.200 -91.000 TRP 22 1.040 9.158 -0.223 6.738 -99.200 -91.000 TRP6 22 1.020 8.740 -2.514 6.173 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r7fA9 SER 1 HA -0.00 0.01 0.21 -0.75 4.49 3.95 1r7fA9 SER 1 HB2 0.01 -0.16 0.04 -0.04 3.95 3.80 1r7fA9 SER 1 HB3 -0.00 0.03 -0.05 -0.04 3.93 3.86 1r7fA9 GLY 2 H 0.03 0.11 0.03 -0.55 8.43 8.06 1r7fA9 GLY 2 HA2 0.07 -0.03 0.41 -0.51 4.01 3.95 1r7fA9 GLY 2 HA3 0.05 0.23 0.88 -0.51 4.01 4.66 1r7fA9 SER 3 H 0.10 0.21 0.13 -0.55 8.46 8.35 1r7fA9 SER 3 HA 0.04 0.17 0.72 -0.75 4.49 4.67 1r7fA9 SER 3 HB2 0.06 0.03 0.14 -0.04 3.95 4.15 1r7fA9 SER 3 HB3 0.02 0.02 0.22 -0.04 3.93 4.15 1r7fA9 TRP 4 H 0.25 0.15 -0.41 -0.55 7.97 7.42 1r7fA9 TRP 4 HA 0.03 0.21 0.76 -0.75 4.62 4.86 1r7fA9 TRP 4 HB2 0.01 -0.04 0.04 -0.04 3.23 3.20 1r7fA9 TRP 4 HB3 0.03 0.07 -0.04 -0.04 3.23 3.24 1r7fA9 TRP 4 HD1 0.01 -0.02 -0.03 -0.04 7.22 7.14 1r7fA9 TRP 4 HE1 0.00 0.03 0.01 -0.04 10.20 10.19 1r7fA9 TRP 4 HE3 0.06 -0.02 -0.12 -0.04 7.59 7.46 1r7fA9 TRP 4 HZ2 -0.01 0.02 0.01 -0.04 7.44 7.42 1r7fA9 TRP 4 HZ3 0.05 0.02 -0.00 -0.04 7.13 7.15 1r7fA9 TRP 4 HH2 -0.00 0.03 0.00 -0.04 7.19 7.17 1r7fA9 LEU 5 H 0.20 0.14 -0.02 -0.55 8.37 8.15 1r7fA9 LEU 5 HA 0.30 0.17 0.56 -0.75 4.35 4.63 1r7fA9 LEU 5 HB2 0.15 0.02 0.07 -0.04 1.64 1.84 1r7fA9 LEU 5 HB3 0.02 0.07 0.03 -0.04 1.64 1.72 1r7fA9 LEU 5 HG 0.31 -0.03 0.05 -0.04 1.64 1.93 1r7fA9 LEU 5 HD13 0.16 0.02 -0.01 -0.04 0.93 1.06 1r7fA9 LEU 5 HD23 -0.35 0.01 -0.09 -0.04 0.89 0.43 1r7fA9 ARG 6 H 0.06 0.08 -0.21 -0.55 8.46 7.84 1r7fA9 ARG 6 HA 0.04 0.10 0.37 -0.75 4.34 4.10 1r7fA9 ARG 6 HB2 0.00 0.06 0.10 -0.04 1.90 2.02 1r7fA9 ARG 6 HB3 0.01 0.02 0.04 -0.04 1.80 1.83 1r7fA9 ARG 6 HG2 0.02 0.01 -0.12 -0.04 1.67 1.55 1r7fA9 ARG 6 HG3 0.02 -0.00 0.05 -0.04 1.67 1.70 1r7fA9 ARG 6 HD2 -0.00 -0.00 0.02 -0.04 3.22 3.19 1r7fA9 ARG 6 HD3 0.00 0.02 -0.01 -0.04 3.22 3.20 1r7fA9 ASP 7 H -0.01 0.18 -0.29 -0.55 8.40 7.74 1r7fA9 ASP 7 HA 0.04 0.06 0.43 -0.75 4.63 4.42 1r7fA9 ASP 7 HB2 -0.18 0.05 0.09 -0.04 2.71 2.64 1r7fA9 ASP 7 HB3 -0.18 0.06 -0.05 -0.04 2.70 2.49 1r7fA9 ILE 8 H 0.10 0.18 -0.42 -0.55 8.25 7.56 1r7fA9 ILE 8 HA 0.48 0.07 0.49 -0.75 4.18 4.47 1r7fA9 ILE 8 HB 0.13 0.13 0.15 -0.04 1.89 2.26 1r7fA9 ILE 8 HG12 0.41 -0.00 0.07 -0.04 1.49 1.92 1r7fA9 ILE 8 HG13 0.36 -0.02 0.10 -0.04 1.21 1.61 1r7fA9 ILE 8 HG23 0.39 0.07 -0.04 -0.04 0.93 1.31 1r7fA9 ILE 8 HD13 0.34 0.00 0.02 -0.04 0.88 1.20 1r7fA9 TRP 9 H 0.35 0.28 -0.53 -0.55 7.97 7.52 1r7fA9 TRP 9 HA -0.02 0.13 0.70 -0.75 4.62 4.67 1r7fA9 TRP 9 HB2 0.04 0.29 0.20 -0.04 3.23 3.71 1r7fA9 TRP 9 HB3 0.01 -0.02 0.03 -0.04 3.23 3.20 1r7fA9 TRP 9 HD1 0.06 0.00 -0.09 -0.04 7.22 7.14 1r7fA9 TRP 9 HE1 0.02 0.00 -0.02 -0.04 10.20 10.16 1r7fA9 TRP 9 HE3 -0.01 -0.01 -0.06 -0.04 7.59 7.47 1r7fA9 TRP 9 HZ2 0.00 0.01 -0.01 -0.04 7.44 7.40 1r7fA9 TRP 9 HZ3 -0.01 0.00 -0.02 -0.04 7.13 7.06 1r7fA9 TRP 9 HH2 -0.00 0.01 -0.01 -0.04 7.19 7.14 1r7fA9 ASP 10 H 0.24 0.45 0.08 -0.55 8.40 8.62 1r7fA9 ASP 10 HA 0.07 0.05 0.45 -0.75 4.63 4.45 1r7fA9 ASP 10 HB2 0.12 0.04 0.15 -0.04 2.71 2.98 1r7fA9 ASP 10 HB3 0.13 0.06 0.19 -0.04 2.70 3.04 1r7fA9 TRP 11 H 0.26 0.36 -0.21 -0.55 7.97 7.84 1r7fA9 TRP 11 HA -0.03 0.03 0.38 -0.75 4.62 4.25 1r7fA9 TRP 11 HB2 -0.04 -0.01 0.09 -0.04 3.23 3.22 1r7fA9 TRP 11 HB3 -0.03 0.27 0.18 -0.04 3.23 3.60 1r7fA9 TRP 11 HD1 -0.01 -0.08 0.14 -0.04 7.22 7.23 1r7fA9 TRP 11 HE1 -0.02 0.00 0.02 -0.04 10.20 10.16 1r7fA9 TRP 11 HE3 -0.05 -0.03 0.01 -0.04 7.59 7.48 1r7fA9 TRP 11 HZ2 -0.06 0.01 -0.03 -0.04 7.44 7.32 1r7fA9 TRP 11 HZ3 -0.06 -0.01 -0.01 -0.04 7.13 7.01 1r7fA9 TRP 11 HH2 -0.08 0.01 -0.02 -0.04 7.19 7.05 1r7fA9 ILE 12 H -0.58 0.21 -0.61 -0.55 8.25 6.72 1r7fA9 ILE 12 HA -1.47 0.05 0.48 -0.75 4.18 2.49 1r7fA9 ILE 12 HB -0.65 0.16 0.19 -0.04 1.89 1.54 1r7fA9 ILE 12 HG12 -1.38 0.03 0.03 -0.04 1.49 0.13 1r7fA9 ILE 12 HG13 -0.41 0.00 0.07 -0.04 1.21 0.83 1r7fA9 ILE 12 HG23 -0.57 -0.02 -0.06 -0.04 0.93 0.24 1r7fA9 ILE 12 HD13 -1.01 -0.01 0.01 -0.04 0.88 -0.18 1r7fA9 CYS 13 H -0.31 0.40 -0.15 -0.55 8.50 7.88 1r7fA9 CYS 13 HA -0.25 0.04 0.49 -0.75 4.58 4.11 1r7fA9 CYS 13 HB2 -0.16 0.13 0.16 -0.04 2.97 3.06 1r7fA9 CYS 13 HB3 -0.07 0.04 0.16 -0.04 2.97 3.06 1r7fA9 GLU 14 H -0.11 0.60 -0.02 -0.55 8.60 8.53 1r7fA9 GLU 14 HA -0.03 0.02 0.41 -0.75 4.29 3.94 1r7fA9 GLU 14 HB2 0.01 0.17 0.17 -0.04 2.09 2.40 1r7fA9 GLU 14 HB3 0.03 0.03 -0.00 -0.04 1.99 2.00 1r7fA9 GLU 14 HG2 0.02 -0.01 0.04 -0.04 2.34 2.35 1r7fA9 GLU 14 HG3 0.01 -0.02 0.06 -0.04 2.34 2.35 1r7fA9 VAL 15 H -0.20 0.34 -0.31 -0.55 8.24 7.51 1r7fA9 VAL 15 HA -0.04 0.05 0.52 -0.75 4.13 3.90 1r7fA9 VAL 15 HB -0.10 0.05 0.11 -0.04 2.12 2.14 1r7fA9 VAL 15 HG13 -0.63 0.01 0.02 -0.04 0.97 0.33 1r7fA9 VAL 15 HG23 -0.08 -0.02 0.03 -0.04 0.95 0.84 1r7fA9 LEU 16 H -0.21 0.33 -0.37 -0.55 8.37 7.56 1r7fA9 LEU 16 HA -0.07 0.00 0.42 -0.75 4.35 3.95 1r7fA9 LEU 16 HB2 -0.21 0.20 0.39 -0.04 1.64 1.98 1r7fA9 LEU 16 HB3 -0.10 -0.04 0.05 -0.04 1.64 1.51 1r7fA9 LEU 16 HG -0.24 0.01 0.07 -0.04 1.64 1.44 1r7fA9 LEU 16 HD13 -0.27 -0.02 -0.05 -0.04 0.93 0.56 1r7fA9 LEU 16 HD23 -0.02 -0.03 0.03 -0.04 0.89 0.84 1r7fA9 SER 17 H -0.04 0.49 -0.15 -0.55 8.46 8.21 1r7fA9 SER 17 HA 0.02 0.02 0.43 -0.75 4.49 4.21 1r7fA9 SER 17 HB2 0.01 -0.02 0.03 -0.04 3.95 3.93 1r7fA9 SER 17 HB3 -0.01 0.01 0.12 -0.04 3.93 4.01 1r7fA9 ASP 18 H 0.02 0.29 -0.28 -0.55 8.40 7.89 1r7fA9 ASP 18 HA 0.07 0.01 0.40 -0.75 4.63 4.35 1r7fA9 ASP 18 HB2 0.03 0.10 0.20 -0.04 2.71 3.00 1r7fA9 ASP 18 HB3 0.06 0.08 0.07 -0.04 2.70 2.87 1r7fA9 PHE 19 H 0.18 0.51 -0.26 -0.55 8.34 8.21 1r7fA9 PHE 19 HA 0.05 0.01 0.44 -0.75 4.62 4.36 1r7fA9 PHE 19 HB2 -0.09 0.11 0.15 -0.04 3.15 3.28 1r7fA9 PHE 19 HB3 -0.01 0.12 0.15 -0.04 3.06 3.27 1r7fA9 PHE 19 HD2 -0.18 0.01 -0.02 -0.04 7.28 7.06 1r7fA9 PHE 19 HE2 -0.47 -0.00 -0.02 -0.04 7.38 6.85 1r7fA9 PHE 19 HZ -0.17 -0.01 -0.01 -0.04 7.32 7.08 1r7fA9 LYS 20 H 0.14 0.56 -0.13 -0.55 8.42 8.44 1r7fA9 LYS 20 HA 0.02 -0.00 0.41 -0.75 4.32 3.99 1r7fA9 LYS 20 HB2 0.06 0.12 0.18 -0.04 1.87 2.19 1r7fA9 LYS 20 HB3 0.03 0.08 0.16 -0.04 1.79 2.02 1r7fA9 LYS 20 HG2 0.00 -0.02 -0.04 -0.04 1.46 1.36 1r7fA9 LYS 20 HG3 0.02 -0.02 0.05 -0.04 1.46 1.47 1r7fA9 LYS 20 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1r7fA9 LYS 20 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 1r7fA9 LYS 20 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 1r7fA9 LYS 20 HE3 -0.00 0.00 -0.05 -0.04 2.99 2.90 1r7fA9 THR 21 H 0.07 0.56 -0.14 -0.55 8.28 8.22 1r7fA9 THR 21 HA 0.00 0.01 0.40 -0.75 4.39 4.05 1r7fA9 THR 21 HB 0.08 0.17 0.16 -0.04 4.32 4.68 1r7fA9 THR 21 HG23 0.03 -0.02 -0.02 -0.04 1.22 1.17 1r7fA9 TRP 22 H 0.20 0.39 -0.33 -0.55 7.97 7.68 1r7fA9 TRP 22 HA -0.08 0.01 0.45 -0.75 4.62 4.25 1r7fA9 TRP 22 HB2 -0.05 -0.01 0.11 -0.04 3.23 3.25 1r7fA9 TRP 22 HB3 -0.22 0.17 0.23 -0.04 3.23 3.37 1r7fA9 TRP 22 HD1 -0.03 -0.01 0.01 -0.04 7.22 7.15 1r7fA9 TRP 22 HE1 -0.02 -0.00 -0.03 -0.04 10.20 10.11 1r7fA9 TRP 22 HE3 -1.03 0.20 -0.02 -0.04 7.59 6.69 1r7fA9 TRP 22 HZ2 -0.02 -0.01 -0.03 -0.04 7.44 7.34 1r7fA9 TRP 22 HZ3 -0.62 -0.03 -0.07 -0.04 7.13 6.37 1r7fA9 TRP 22 HH2 -0.03 -0.19 0.03 -0.04 7.19 6.96 1r7fA9 LEU 23 H 0.00 0.57 -0.13 -0.55 8.37 8.27 1r7fA9 LEU 23 HA -0.99 0.05 0.24 -0.75 4.35 2.90 1r7fA9 LEU 23 HB2 -0.11 0.16 0.21 -0.04 1.64 1.86 1r7fA9 LEU 23 HB3 -0.17 -0.05 -0.02 -0.04 1.64 1.37 1r7fA9 LEU 23 HG -0.33 -0.01 -0.08 -0.04 1.64 1.17 1r7fA9 LEU 23 HD13 -0.23 -0.00 -0.06 -0.04 0.93 0.60 1r7fA9 LEU 23 HD23 -0.08 -0.03 0.01 -0.04 0.89 0.75 1r7fA9 LYS 24 H -0.16 0.36 -0.42 -0.55 8.42 7.64 1r7fA9 LYS 24 HA -0.15 0.04 0.59 -0.75 4.32 4.05 1r7fA9 LYS 24 HB2 -0.08 0.12 0.19 -0.04 1.87 2.06 1r7fA9 LYS 24 HB3 -0.08 -0.01 -0.00 -0.04 1.79 1.66 1r7fA9 LYS 24 HG2 -0.08 -0.02 0.04 -0.04 1.46 1.37 1r7fA9 LYS 24 HG3 -0.06 0.02 -0.01 -0.04 1.46 1.37 1r7fA9 LYS 24 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.60 1r7fA9 LYS 24 HD3 -0.05 -0.00 0.00 -0.04 1.68 1.59 1r7fA9 LYS 24 HE2 -0.03 -0.00 -0.02 -0.04 2.99 2.89 1r7fA9 LYS 24 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1r7fA9 ALA 25 H -0.17 0.51 0.03 -0.55 8.40 8.23 1r7fA9 ALA 25 HA -0.10 0.01 0.44 -0.75 4.34 3.93 1r7fA9 ALA 25 HB3 -0.09 0.01 0.14 -0.04 1.41 1.42 1r7fA9 LYS 26 H -0.50 0.58 -0.08 -0.55 8.42 7.87 1r7fA9 LYS 26 HA -0.24 0.02 0.55 -0.75 4.32 3.89 1r7fA9 LYS 26 HB2 -0.69 -0.12 0.05 -0.04 1.87 1.08 1r7fA9 LYS 26 HB3 -1.14 0.08 -0.07 -0.04 1.79 0.63 1r7fA9 LYS 26 HG2 -0.34 -0.11 -0.05 -0.04 1.46 0.92 1r7fA9 LYS 26 HG3 -0.31 0.16 -0.00 -0.04 1.46 1.27 1r7fA9 LYS 26 HD2 -0.14 -0.03 0.02 -0.04 1.69 1.49 1r7fA9 LYS 26 HD3 -0.03 -0.09 0.01 -0.04 1.68 1.53 1r7fA9 LYS 26 HE2 -0.07 -0.04 0.05 -0.04 2.99 2.88 1r7fA9 LYS 26 HE3 -0.14 0.12 0.17 -0.04 2.99 3.10 1r7fA9 LEU 27 H -0.36 -0.02 -0.70 -0.55 8.37 6.75 1r7fA9 LEU 27 HA -0.20 -0.04 0.45 -0.75 4.35 3.80 1r7fA9 LEU 27 HB2 -0.15 0.02 -0.62 -0.04 1.64 0.85 1r7fA9 LEU 27 HB3 -0.13 -0.02 0.30 -0.04 1.64 1.74 1r7fA9 LEU 27 HG -0.09 -0.08 0.01 -0.04 1.64 1.44 1r7fA9 LEU 27 HD13 -0.09 -0.03 -0.01 -0.04 0.93 0.75 1r7fA9 LEU 27 HD23 -0.11 0.01 0.05 -0.04 0.89 0.80 1r7fA9 MET 28 H -0.24 0.20 0.16 -0.55 8.47 8.04 1r7fA9 MET 28 HA -0.14 -0.08 0.41 -0.75 4.52 3.96 1r7fA9 MET 28 HB2 -0.11 -0.06 -0.55 -0.04 2.15 1.40 1r7fA9 MET 28 HB3 -0.10 0.10 0.15 -0.04 2.03 2.14 1r7fA9 MET 28 HG2 -0.04 -0.02 0.06 -0.04 2.63 2.60 1r7fA9 MET 28 HG3 -0.06 -0.06 0.09 -0.04 2.56 2.49 1r7fA9 MET 28 HE3 -0.02 -0.02 0.01 -0.04 2.10 2.03 1r7fA9 PRO 29 HA 0.04 0.13 0.39 -0.51 4.44 4.48 1r7fA9 PRO 29 HB2 0.27 0.03 -0.04 -0.04 2.28 2.50 1r7fA9 PRO 29 HB3 0.45 0.02 0.05 -0.04 2.02 2.50 1r7fA9 PRO 29 HG2 0.09 0.02 -0.08 -0.04 2.03 2.02 1r7fA9 PRO 29 HG3 0.14 0.03 0.02 -0.04 2.03 2.18 1r7fA9 PRO 29 HD2 -0.01 0.09 0.17 -0.04 3.68 3.89 1r7fA9 PRO 29 HD3 -0.03 0.09 0.17 -0.04 3.65 3.84 1r7fA9 GLN 30 H 0.32 0.10 0.05 -0.55 8.47 8.39 1r7fA9 GLN 30 HA 0.07 0.12 0.44 -0.75 4.36 4.23 1r7fA9 GLN 30 HB2 0.09 0.02 0.12 -0.04 2.15 2.34 1r7fA9 GLN 30 HB3 0.17 0.02 0.12 -0.04 2.02 2.29 1r7fA9 GLN 30 HG2 0.19 -0.07 0.12 -0.04 2.40 2.60 1r7fA9 GLN 30 HG3 0.10 0.02 0.15 -0.04 2.39 2.62 1r7fA9 GLN 30 HE21 0.28 -0.04 0.05 -0.04 6.97 7.22 1r7fA9 GLN 30 HE22 0.11 0.00 0.02 -0.04 7.69 7.79 1r7fA9 LEU 31 H 0.03 0.48 0.13 -0.55 8.37 8.47 1r7fA9 LEU 31 HA 0.04 0.19 0.66 -0.75 4.35 4.48 1r7fA9 LEU 31 HB2 0.04 0.11 -0.12 -0.04 1.64 1.62 1r7fA9 LEU 31 HB3 0.03 -0.01 0.02 -0.04 1.64 1.63 1r7fA9 LEU 31 HG 0.05 0.02 -0.03 -0.04 1.64 1.64 1r7fA9 LEU 31 HD13 0.10 0.02 -0.42 -0.04 0.93 0.58 1r7fA9 LEU 31 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84