============================================================================= 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 -20.291 -3.763 1.171 -99.200 -91.000 TRP6 4 1.020 -19.023 -4.703 2.978 -99.200 -91.000 TRP 9 1.040 -10.786 -3.447 -1.311 -99.200 -91.000 TRP6 9 1.020 -12.065 -3.495 -3.338 -99.200 -91.000 TRP 11 1.040 -9.447 0.066 6.941 -99.200 -91.000 TRP6 11 1.020 -8.133 0.741 8.828 -99.200 -91.000 PHE 19 1.000 5.659 0.123 8.155 -99.200 -91.000 TRP 22 1.040 10.878 4.583 4.620 -99.200 -91.000 TRP6 22 1.020 11.886 2.768 5.815 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r7fA19 SER 1 HA 0.03 -0.02 0.21 -0.75 4.49 3.96 1r7fA19 SER 1 HB2 0.03 0.02 0.08 -0.04 3.95 4.04 1r7fA19 SER 1 HB3 0.03 -0.03 0.11 -0.04 3.93 3.99 1r7fA19 GLY 2 H 0.02 0.23 0.15 -0.55 8.43 8.28 1r7fA19 GLY 2 HA2 -0.02 0.06 0.29 -0.51 4.01 3.83 1r7fA19 GLY 2 HA3 -0.00 0.15 0.81 -0.51 4.01 4.45 1r7fA19 SER 3 H -0.07 0.20 0.06 -0.55 8.46 8.11 1r7fA19 SER 3 HA 0.00 0.18 0.86 -0.75 4.49 4.78 1r7fA19 SER 3 HB2 -0.10 0.02 0.17 -0.04 3.95 4.00 1r7fA19 SER 3 HB3 -0.05 0.02 0.20 -0.04 3.93 4.06 1r7fA19 TRP 4 H 0.13 0.17 -0.32 -0.55 7.97 7.40 1r7fA19 TRP 4 HA -0.12 0.25 0.60 -0.75 4.62 4.59 1r7fA19 TRP 4 HB2 -0.10 0.08 0.04 -0.04 3.23 3.21 1r7fA19 TRP 4 HB3 -0.18 -0.11 0.17 -0.04 3.23 3.07 1r7fA19 TRP 4 HD1 -0.06 0.06 0.02 -0.04 7.22 7.20 1r7fA19 TRP 4 HE1 -0.04 0.05 0.02 -0.04 10.20 10.19 1r7fA19 TRP 4 HE3 -0.14 0.00 -0.12 -0.04 7.59 7.29 1r7fA19 TRP 4 HZ2 -0.03 0.03 0.01 -0.04 7.44 7.42 1r7fA19 TRP 4 HZ3 -0.05 0.02 -0.02 -0.04 7.13 7.03 1r7fA19 TRP 4 HH2 -0.02 0.03 0.00 -0.04 7.19 7.16 1r7fA19 LEU 5 H -0.22 0.23 0.13 -0.55 8.37 7.97 1r7fA19 LEU 5 HA -0.52 0.08 0.37 -0.75 4.35 3.52 1r7fA19 LEU 5 HB2 -0.77 -0.01 0.14 -0.04 1.64 0.96 1r7fA19 LEU 5 HB3 -1.57 0.07 0.00 -0.04 1.64 0.10 1r7fA19 LEU 5 HG -0.60 -0.02 0.08 -0.04 1.64 1.05 1r7fA19 LEU 5 HD13 -0.84 0.02 0.05 -0.04 0.93 0.11 1r7fA19 LEU 5 HD23 0.02 0.02 0.01 -0.04 0.89 0.91 1r7fA19 ARG 6 H -0.42 0.04 -0.41 -0.55 8.46 7.12 1r7fA19 ARG 6 HA -0.30 0.08 0.32 -0.75 4.34 3.68 1r7fA19 ARG 6 HB2 -0.11 -0.10 0.01 -0.04 1.90 1.67 1r7fA19 ARG 6 HB3 -0.02 0.11 -0.09 -0.04 1.80 1.76 1r7fA19 ARG 6 HG2 0.08 0.05 0.02 -0.04 1.67 1.78 1r7fA19 ARG 6 HG3 0.12 -0.00 0.05 -0.04 1.67 1.79 1r7fA19 ARG 6 HD2 0.08 0.03 -0.00 -0.04 3.22 3.30 1r7fA19 ARG 6 HD3 -0.01 -0.07 -0.01 -0.04 3.22 3.09 1r7fA19 ASP 7 H -0.10 0.35 -0.47 -0.55 8.40 7.63 1r7fA19 ASP 7 HA 0.07 0.12 0.70 -0.75 4.63 4.77 1r7fA19 ASP 7 HB2 0.02 0.03 0.06 -0.04 2.71 2.77 1r7fA19 ASP 7 HB3 0.01 0.12 -0.06 -0.04 2.70 2.73 1r7fA19 ILE 8 H -0.06 0.52 0.00 -0.55 8.25 8.16 1r7fA19 ILE 8 HA 0.32 0.04 0.36 -0.75 4.18 4.15 1r7fA19 ILE 8 HB 0.06 0.06 -0.02 -0.04 1.89 1.95 1r7fA19 ILE 8 HG12 0.26 0.00 -0.01 -0.04 1.49 1.70 1r7fA19 ILE 8 HG13 0.37 -0.01 0.07 -0.04 1.21 1.61 1r7fA19 ILE 8 HG23 -0.17 0.03 -0.09 -0.04 0.93 0.66 1r7fA19 ILE 8 HD13 0.20 -0.00 -0.03 -0.04 0.88 1.01 1r7fA19 TRP 9 H -0.10 0.50 -0.38 -0.55 7.97 7.45 1r7fA19 TRP 9 HA 0.03 0.05 0.42 -0.75 4.62 4.37 1r7fA19 TRP 9 HB2 0.06 0.10 0.06 -0.04 3.23 3.41 1r7fA19 TRP 9 HB3 0.02 -0.02 0.00 -0.04 3.23 3.19 1r7fA19 TRP 9 HD1 0.04 -0.01 -0.08 -0.04 7.22 7.12 1r7fA19 TRP 9 HE1 -0.01 -0.01 -0.03 -0.04 10.20 10.11 1r7fA19 TRP 9 HE3 0.03 0.06 -0.01 -0.04 7.59 7.62 1r7fA19 TRP 9 HZ2 -0.06 0.00 -0.04 -0.04 7.44 7.30 1r7fA19 TRP 9 HZ3 0.01 0.01 -0.06 -0.04 7.13 7.05 1r7fA19 TRP 9 HH2 -0.04 0.01 -0.06 -0.04 7.19 7.07 1r7fA19 ASP 10 H 0.27 0.28 -0.19 -0.55 8.40 8.21 1r7fA19 ASP 10 HA 0.13 -0.01 0.46 -0.75 4.63 4.46 1r7fA19 ASP 10 HB2 0.15 0.05 0.17 -0.04 2.71 3.03 1r7fA19 ASP 10 HB3 0.17 0.17 0.21 -0.04 2.70 3.20 1r7fA19 TRP 11 H 0.33 0.48 -0.18 -0.55 7.97 8.06 1r7fA19 TRP 11 HA 0.04 0.02 0.36 -0.75 4.62 4.29 1r7fA19 TRP 11 HB2 0.03 -0.02 0.08 -0.04 3.23 3.28 1r7fA19 TRP 11 HB3 0.05 0.09 0.15 -0.04 3.23 3.47 1r7fA19 TRP 11 HD1 0.06 0.06 0.12 -0.04 7.22 7.41 1r7fA19 TRP 11 HE1 0.05 -0.03 -0.03 -0.04 10.20 10.15 1r7fA19 TRP 11 HE3 0.02 -0.02 0.07 -0.04 7.59 7.62 1r7fA19 TRP 11 HZ2 0.02 -0.00 -0.03 -0.04 7.44 7.38 1r7fA19 TRP 11 HZ3 0.01 -0.00 0.01 -0.04 7.13 7.11 1r7fA19 TRP 11 HH2 0.00 0.00 -0.01 -0.04 7.19 7.15 1r7fA19 ILE 12 H -0.18 0.31 -0.42 -0.55 8.25 7.41 1r7fA19 ILE 12 HA -1.01 0.11 0.64 -0.75 4.18 3.17 1r7fA19 ILE 12 HB -0.16 0.11 0.17 -0.04 1.89 1.98 1r7fA19 ILE 12 HG12 -1.00 0.03 -0.03 -0.04 1.49 0.44 1r7fA19 ILE 12 HG13 -0.15 -0.02 0.00 -0.04 1.21 1.00 1r7fA19 ILE 12 HG23 -0.18 -0.02 -0.08 -0.04 0.93 0.62 1r7fA19 ILE 12 HD13 -1.05 0.01 -0.03 -0.04 0.88 -0.23 1r7fA19 CYS 13 H -0.05 0.65 0.09 -0.55 8.50 8.65 1r7fA19 CYS 13 HA -0.05 0.02 0.51 -0.75 4.58 4.31 1r7fA19 CYS 13 HB2 0.03 0.10 0.12 -0.04 2.97 3.19 1r7fA19 CYS 13 HB3 0.05 -0.03 0.20 -0.04 2.97 3.14 1r7fA19 GLU 14 H 0.00 0.76 0.08 -0.55 8.60 8.90 1r7fA19 GLU 14 HA 0.03 -0.01 0.41 -0.75 4.29 3.97 1r7fA19 GLU 14 HB2 0.06 -0.03 0.14 -0.04 2.09 2.22 1r7fA19 GLU 14 HB3 0.06 0.12 0.10 -0.04 1.99 2.23 1r7fA19 GLU 14 HG2 0.04 -0.03 -0.03 -0.04 2.34 2.28 1r7fA19 GLU 14 HG3 0.06 -0.03 0.03 -0.04 2.34 2.36 1r7fA19 VAL 15 H -0.12 0.25 -0.48 -0.55 8.24 7.33 1r7fA19 VAL 15 HA -0.02 0.08 0.57 -0.75 4.13 4.00 1r7fA19 VAL 15 HB -0.12 0.04 0.10 -0.04 2.12 2.11 1r7fA19 VAL 15 HG13 -0.50 -0.01 0.00 -0.04 0.97 0.42 1r7fA19 VAL 15 HG23 -0.09 -0.02 0.07 -0.04 0.95 0.88 1r7fA19 LEU 16 H -0.08 0.25 -0.34 -0.55 8.37 7.66 1r7fA19 LEU 16 HA -0.01 0.15 0.88 -0.75 4.35 4.61 1r7fA19 LEU 16 HB2 -0.14 0.13 0.09 -0.04 1.64 1.69 1r7fA19 LEU 16 HB3 -0.05 -0.01 0.15 -0.04 1.64 1.69 1r7fA19 LEU 16 HG 0.02 -0.06 0.13 -0.04 1.64 1.69 1r7fA19 LEU 16 HD13 -0.08 0.00 -0.00 -0.04 0.93 0.81 1r7fA19 LEU 16 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.77 1r7fA19 SER 17 H 0.00 0.89 0.22 -0.55 8.46 9.03 1r7fA19 SER 17 HA 0.04 0.00 0.46 -0.75 4.49 4.25 1r7fA19 SER 17 HB2 0.02 0.19 0.18 -0.04 3.95 4.30 1r7fA19 SER 17 HB3 0.03 0.01 0.11 -0.04 3.93 4.04 1r7fA19 ASP 18 H 0.06 0.30 -0.18 -0.55 8.40 8.03 1r7fA19 ASP 18 HA 0.08 0.04 0.36 -0.75 4.63 4.36 1r7fA19 ASP 18 HB2 0.06 0.00 0.06 -0.04 2.71 2.78 1r7fA19 ASP 18 HB3 0.05 0.07 0.11 -0.04 2.70 2.89 1r7fA19 PHE 19 H 0.20 0.12 -0.64 -0.55 8.34 7.47 1r7fA19 PHE 19 HA 0.02 0.08 0.57 -0.75 4.62 4.54 1r7fA19 PHE 19 HB2 -0.03 0.07 0.10 -0.04 3.15 3.25 1r7fA19 PHE 19 HB3 0.00 0.07 0.12 -0.04 3.06 3.22 1r7fA19 PHE 19 HD2 -0.03 0.00 -0.06 -0.04 7.28 7.15 1r7fA19 PHE 19 HE2 -0.06 -0.01 0.00 -0.04 7.38 7.28 1r7fA19 PHE 19 HZ -0.05 -0.01 0.01 -0.04 7.32 7.23 1r7fA19 LYS 20 H 0.18 0.81 0.14 -0.55 8.42 9.01 1r7fA19 LYS 20 HA 0.13 0.04 0.50 -0.75 4.32 4.23 1r7fA19 LYS 20 HB2 0.10 0.19 0.14 -0.04 1.87 2.26 1r7fA19 LYS 20 HB3 0.06 -0.02 0.08 -0.04 1.79 1.87 1r7fA19 LYS 20 HG2 0.09 -0.01 0.06 -0.04 1.46 1.56 1r7fA19 LYS 20 HG3 0.04 -0.01 0.00 -0.04 1.46 1.45 1r7fA19 LYS 20 HD2 0.03 0.01 -0.13 -0.04 1.69 1.55 1r7fA19 LYS 20 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.63 1r7fA19 LYS 20 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.95 1r7fA19 LYS 20 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 1r7fA19 THR 21 H 0.09 0.75 0.07 -0.55 8.28 8.64 1r7fA19 THR 21 HA 0.02 0.01 0.39 -0.75 4.39 4.06 1r7fA19 THR 21 HB 0.09 0.07 0.11 -0.04 4.32 4.54 1r7fA19 THR 21 HG23 0.03 -0.01 -0.06 -0.04 1.22 1.14 1r7fA19 TRP 22 H 0.21 0.28 -0.39 -0.55 7.97 7.53 1r7fA19 TRP 22 HA -0.07 0.03 0.42 -0.75 4.62 4.25 1r7fA19 TRP 22 HB2 -0.09 0.06 0.15 -0.04 3.23 3.32 1r7fA19 TRP 22 HB3 -0.21 0.10 0.15 -0.04 3.23 3.23 1r7fA19 TRP 22 HD1 -0.06 -0.01 0.03 -0.04 7.22 7.14 1r7fA19 TRP 22 HE1 -0.05 -0.02 -0.01 -0.04 10.20 10.08 1r7fA19 TRP 22 HE3 -0.30 0.09 -0.25 -0.04 7.59 7.09 1r7fA19 TRP 22 HZ2 -0.06 -0.01 -0.02 -0.04 7.44 7.31 1r7fA19 TRP 22 HZ3 -0.17 -0.00 -0.03 -0.04 7.13 6.88 1r7fA19 TRP 22 HH2 -0.08 -0.01 -0.02 -0.04 7.19 7.04 1r7fA19 LEU 23 H 0.21 0.44 -0.20 -0.55 8.37 8.26 1r7fA19 LEU 23 HA -0.01 -0.00 0.39 -0.75 4.35 3.97 1r7fA19 LEU 23 HB2 0.09 0.20 0.31 -0.04 1.64 2.20 1r7fA19 LEU 23 HB3 0.05 -0.03 0.02 -0.04 1.64 1.63 1r7fA19 LEU 23 HG 0.12 -0.04 0.04 -0.04 1.64 1.71 1r7fA19 LEU 23 HD13 0.14 -0.02 0.05 -0.04 0.93 1.07 1r7fA19 LEU 23 HD23 -0.04 0.01 0.07 -0.04 0.89 0.89 1r7fA19 LYS 24 H -0.03 0.53 -0.26 -0.55 8.42 8.11 1r7fA19 LYS 24 HA -0.07 -0.03 0.47 -0.75 4.32 3.93 1r7fA19 LYS 24 HB2 -0.02 0.08 0.14 -0.04 1.87 2.03 1r7fA19 LYS 24 HB3 -0.05 0.11 0.09 -0.04 1.79 1.90 1r7fA19 LYS 24 HG2 -0.05 0.01 0.05 -0.04 1.46 1.43 1r7fA19 LYS 24 HG3 -0.03 -0.04 0.06 -0.04 1.46 1.40 1r7fA19 LYS 24 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.58 1r7fA19 LYS 24 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.62 1r7fA19 LYS 24 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1r7fA19 LYS 24 HE3 -0.03 0.04 -0.01 -0.04 2.99 2.95 1r7fA19 ALA 25 H -0.20 0.37 -0.24 -0.55 8.40 7.78 1r7fA19 ALA 25 HA -0.16 0.04 0.39 -0.75 4.34 3.86 1r7fA19 ALA 25 HB3 -0.33 0.03 0.14 -0.04 1.41 1.20 1r7fA19 LYS 26 H -0.50 0.31 -0.30 -0.55 8.42 7.38 1r7fA19 LYS 26 HA -0.28 0.06 0.54 -0.75 4.32 3.88 1r7fA19 LYS 26 HB2 -0.89 -0.03 0.05 -0.04 1.87 0.96 1r7fA19 LYS 26 HB3 -0.47 0.06 0.06 -0.04 1.79 1.40 1r7fA19 LYS 26 HG2 -0.23 -0.06 -0.01 -0.04 1.46 1.11 1r7fA19 LYS 26 HG3 -0.18 0.02 0.00 -0.04 1.46 1.26 1r7fA19 LYS 26 HD2 -0.34 0.01 -0.01 -0.04 1.69 1.30 1r7fA19 LYS 26 HD3 -0.15 -0.06 0.00 -0.04 1.68 1.43 1r7fA19 LYS 26 HE2 -0.09 -0.05 0.03 -0.04 2.99 2.83 1r7fA19 LYS 26 HE3 -0.15 0.09 0.10 -0.04 2.99 3.00 1r7fA19 LEU 27 H -0.20 0.31 -0.13 -0.55 8.37 7.80 1r7fA19 LEU 27 HA -0.08 0.01 0.54 -0.75 4.35 4.06 1r7fA19 LEU 27 HB2 -0.08 0.12 0.14 -0.04 1.64 1.78 1r7fA19 LEU 27 HB3 -0.07 -0.06 0.17 -0.04 1.64 1.64 1r7fA19 LEU 27 HG -0.04 0.00 -0.01 -0.04 1.64 1.55 1r7fA19 LEU 27 HD13 -0.02 -0.02 0.01 -0.04 0.93 0.86 1r7fA19 LEU 27 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.76 1r7fA19 MET 28 H -0.10 0.56 0.13 -0.55 8.47 8.52 1r7fA19 MET 28 HA -0.05 0.06 0.70 -0.75 4.52 4.47 1r7fA19 MET 28 HB2 -0.05 -0.13 0.09 -0.04 2.15 2.02 1r7fA19 MET 28 HB3 -0.06 0.06 0.15 -0.04 2.03 2.14 1r7fA19 MET 28 HG2 -0.04 0.16 -0.03 -0.04 2.63 2.67 1r7fA19 MET 28 HG3 -0.03 -0.11 0.01 -0.04 2.56 2.38 1r7fA19 MET 28 HE3 -0.03 -0.01 -0.01 -0.04 2.10 2.01 1r7fA19 PRO 29 HA -0.07 0.14 0.39 -0.51 4.44 4.39 1r7fA19 PRO 29 HB2 -0.04 0.02 -0.00 -0.04 2.28 2.22 1r7fA19 PRO 29 HB3 -0.05 0.03 0.07 -0.04 2.02 2.03 1r7fA19 PRO 29 HG2 -0.03 -0.01 -0.06 -0.04 2.03 1.89 1r7fA19 PRO 29 HG3 -0.04 0.01 0.05 -0.04 2.03 2.01 1r7fA19 PRO 29 HD2 -0.04 -0.00 0.20 -0.04 3.68 3.79 1r7fA19 PRO 29 HD3 -0.05 0.37 0.26 -0.04 3.65 4.19 1r7fA19 GLN 30 H -0.04 0.07 0.12 -0.55 8.47 8.07 1r7fA19 GLN 30 HA -0.04 0.04 0.39 -0.75 4.36 3.99 1r7fA19 GLN 30 HB2 -0.03 -0.02 0.04 -0.04 2.15 2.10 1r7fA19 GLN 30 HB3 -0.04 0.02 0.14 -0.04 2.02 2.11 1r7fA19 GLN 30 HG2 -0.03 -0.04 0.18 -0.04 2.40 2.47 1r7fA19 GLN 30 HG3 -0.02 -0.02 0.05 -0.04 2.39 2.36 1r7fA19 GLN 30 HE21 -0.02 -0.01 0.03 -0.04 6.97 6.92 1r7fA19 GLN 30 HE22 -0.02 -0.00 0.03 -0.04 7.69 7.65 1r7fA19 LEU 31 H -0.03 0.23 0.12 -0.55 8.37 8.15 1r7fA19 LEU 31 HA -0.02 0.14 0.48 -0.75 4.35 4.19 1r7fA19 LEU 31 HB2 -0.03 0.18 -0.44 -0.04 1.64 1.31 1r7fA19 LEU 31 HB3 -0.02 -0.03 0.02 -0.04 1.64 1.56 1r7fA19 LEU 31 HG -0.02 -0.06 0.04 -0.04 1.64 1.57 1r7fA19 LEU 31 HD13 -0.02 0.02 -0.00 -0.04 0.93 0.88 1r7fA19 LEU 31 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80