============================================================================= 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 -16.403 -4.721 -3.011 -99.200 -91.000 TRP6 4 1.020 -14.477 -4.688 -1.581 -99.200 -91.000 TRP 9 1.040 -9.908 0.036 -2.215 -99.200 -91.000 TRP6 9 1.020 -8.923 -0.782 -4.239 -99.200 -91.000 TRP 11 1.040 -9.167 -0.190 7.311 -99.200 -91.000 TRP6 11 1.020 -7.764 0.472 9.138 -99.200 -91.000 PHE 19 1.000 5.183 -1.684 6.929 -99.200 -91.000 TRP 22 1.040 10.955 1.696 6.133 -99.200 -91.000 TRP6 22 1.020 10.762 -0.650 6.583 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r7fA1 SER 1 HA 0.00 -0.03 0.19 -0.75 4.49 3.89 1r7fA1 SER 1 HB2 -0.00 -0.10 0.10 -0.04 3.95 3.91 1r7fA1 SER 1 HB3 -0.01 -0.02 -0.01 -0.04 3.93 3.85 1r7fA1 GLY 2 H 0.00 0.12 0.09 -0.55 8.43 8.10 1r7fA1 GLY 2 HA2 -0.02 0.01 0.59 -0.51 4.01 4.08 1r7fA1 GLY 2 HA3 -0.01 -0.02 0.30 -0.51 4.01 3.78 1r7fA1 SER 3 H -0.01 0.01 0.20 -0.55 8.46 8.12 1r7fA1 SER 3 HA 0.10 0.24 0.81 -0.75 4.49 4.89 1r7fA1 SER 3 HB2 0.10 0.10 0.04 -0.04 3.95 4.15 1r7fA1 SER 3 HB3 0.20 -0.17 0.21 -0.04 3.93 4.12 1r7fA1 TRP 4 H -0.06 0.08 0.23 -0.55 7.97 7.67 1r7fA1 TRP 4 HA -0.02 0.18 0.42 -0.75 4.62 4.45 1r7fA1 TRP 4 HB2 -0.02 -0.06 0.15 -0.04 3.23 3.26 1r7fA1 TRP 4 HB3 -0.03 0.27 -0.28 -0.04 3.23 3.15 1r7fA1 TRP 4 HD1 -0.08 -0.04 -0.17 -0.04 7.22 6.89 1r7fA1 TRP 4 HE1 -0.19 0.05 -0.05 -0.04 10.20 9.97 1r7fA1 TRP 4 HE3 -0.00 -0.09 -0.02 -0.04 7.59 7.44 1r7fA1 TRP 4 HZ2 -0.35 0.03 -0.03 -0.04 7.44 7.05 1r7fA1 TRP 4 HZ3 0.06 0.01 -0.06 -0.04 7.13 7.10 1r7fA1 TRP 4 HH2 0.06 0.00 -0.02 -0.04 7.19 7.20 1r7fA1 LEU 5 H 0.45 0.25 0.08 -0.55 8.37 8.60 1r7fA1 LEU 5 HA -0.31 0.12 0.53 -0.75 4.35 3.93 1r7fA1 LEU 5 HB2 0.26 0.06 0.19 -0.04 1.64 2.10 1r7fA1 LEU 5 HB3 -0.04 -0.04 0.21 -0.04 1.64 1.72 1r7fA1 LEU 5 HG 0.03 -0.01 -0.03 -0.04 1.64 1.59 1r7fA1 LEU 5 HD13 0.22 0.02 0.05 -0.04 0.93 1.19 1r7fA1 LEU 5 HD23 0.03 0.02 0.03 -0.04 0.89 0.93 1r7fA1 ARG 6 H -1.27 0.62 -0.27 -0.55 8.46 6.99 1r7fA1 ARG 6 HA -2.05 0.09 0.34 -0.75 4.34 1.98 1r7fA1 ARG 6 HB2 -0.98 0.00 0.11 -0.04 1.90 0.99 1r7fA1 ARG 6 HB3 -0.60 -0.03 0.17 -0.04 1.80 1.31 1r7fA1 ARG 6 HG2 -0.76 -0.01 -0.15 -0.04 1.67 0.71 1r7fA1 ARG 6 HG3 -0.57 0.03 0.03 -0.04 1.67 1.12 1r7fA1 ARG 6 HD2 -0.25 0.04 -0.01 -0.04 3.22 2.96 1r7fA1 ARG 6 HD3 -0.24 0.01 0.03 -0.04 3.22 2.98 1r7fA1 ASP 7 H -0.41 0.15 -0.04 -0.55 8.40 7.55 1r7fA1 ASP 7 HA 0.05 0.10 0.39 -0.75 4.63 4.42 1r7fA1 ASP 7 HB2 -0.13 -0.02 0.11 -0.04 2.71 2.62 1r7fA1 ASP 7 HB3 -0.00 0.04 -0.01 -0.04 2.70 2.69 1r7fA1 ILE 8 H -0.21 0.11 -0.57 -0.55 8.25 7.03 1r7fA1 ILE 8 HA 0.17 0.03 0.38 -0.75 4.18 4.01 1r7fA1 ILE 8 HB -0.07 -0.08 0.17 -0.04 1.89 1.87 1r7fA1 ILE 8 HG12 0.05 -0.01 0.07 -0.04 1.49 1.55 1r7fA1 ILE 8 HG13 0.13 0.02 0.05 -0.04 1.21 1.37 1r7fA1 ILE 8 HG23 0.26 -0.01 -0.09 -0.04 0.93 1.05 1r7fA1 ILE 8 HD13 0.29 -0.00 0.07 -0.04 0.88 1.20 1r7fA1 TRP 9 H 0.25 0.47 -0.32 -0.55 7.97 7.83 1r7fA1 TRP 9 HA 0.12 0.04 0.44 -0.75 4.62 4.47 1r7fA1 TRP 9 HB2 0.18 -0.02 0.13 -0.04 3.23 3.48 1r7fA1 TRP 9 HB3 0.25 0.05 0.15 -0.04 3.23 3.65 1r7fA1 TRP 9 HD1 -0.01 -0.19 0.00 -0.04 7.22 6.98 1r7fA1 TRP 9 HE1 0.00 -0.04 -0.06 -0.04 10.20 10.05 1r7fA1 TRP 9 HE3 0.17 -0.01 0.01 -0.04 7.59 7.73 1r7fA1 TRP 9 HZ2 0.04 -0.00 -0.03 -0.04 7.44 7.41 1r7fA1 TRP 9 HZ3 0.09 0.01 -0.01 -0.04 7.13 7.19 1r7fA1 TRP 9 HH2 0.06 0.01 -0.02 -0.04 7.19 7.21 1r7fA1 ASP 10 H 0.48 0.56 -0.45 -0.55 8.40 8.44 1r7fA1 ASP 10 HA -0.23 0.04 0.56 -0.75 4.63 4.24 1r7fA1 ASP 10 HB2 0.29 0.00 0.15 -0.04 2.71 3.12 1r7fA1 ASP 10 HB3 0.18 0.10 0.14 -0.04 2.70 3.08 1r7fA1 TRP 11 H 0.32 0.32 -0.07 -0.55 7.97 8.00 1r7fA1 TRP 11 HA 0.00 0.04 0.39 -0.75 4.62 4.29 1r7fA1 TRP 11 HB2 0.01 -0.01 0.13 -0.04 3.23 3.31 1r7fA1 TRP 11 HB3 0.04 0.13 0.24 -0.04 3.23 3.60 1r7fA1 TRP 11 HD1 0.06 0.12 0.06 -0.04 7.22 7.42 1r7fA1 TRP 11 HE1 0.03 -0.01 -0.04 -0.04 10.20 10.14 1r7fA1 TRP 11 HE3 -0.01 -0.02 0.09 -0.04 7.59 7.62 1r7fA1 TRP 11 HZ2 -0.00 0.01 -0.03 -0.04 7.44 7.37 1r7fA1 TRP 11 HZ3 -0.02 0.00 0.03 -0.04 7.13 7.10 1r7fA1 TRP 11 HH2 -0.02 0.01 -0.00 -0.04 7.19 7.14 1r7fA1 ILE 12 H -0.24 0.16 -0.49 -0.55 8.25 7.12 1r7fA1 ILE 12 HA -1.03 0.15 0.72 -0.75 4.18 3.27 1r7fA1 ILE 12 HB -0.24 0.03 0.11 -0.04 1.89 1.75 1r7fA1 ILE 12 HG12 -1.09 -0.01 -0.10 -0.04 1.49 0.25 1r7fA1 ILE 12 HG13 -0.18 0.01 -0.02 -0.04 1.21 0.98 1r7fA1 ILE 12 HG23 -0.23 0.00 -0.10 -0.04 0.93 0.56 1r7fA1 ILE 12 HD13 -1.08 0.02 -0.03 -0.04 0.88 -0.25 1r7fA1 CYS 13 H -0.26 0.49 0.06 -0.55 8.50 8.24 1r7fA1 CYS 13 HA -0.23 0.05 0.45 -0.75 4.58 4.10 1r7fA1 CYS 13 HB2 -0.49 0.08 0.20 -0.04 2.97 2.72 1r7fA1 CYS 13 HB3 -0.48 -0.05 0.20 -0.04 2.97 2.61 1r7fA1 GLU 14 H -0.18 0.62 0.02 -0.55 8.60 8.52 1r7fA1 GLU 14 HA -0.10 0.03 0.45 -0.75 4.29 3.92 1r7fA1 GLU 14 HB2 -0.05 -0.02 0.17 -0.04 2.09 2.14 1r7fA1 GLU 14 HB3 -0.03 0.04 0.06 -0.04 1.99 2.02 1r7fA1 GLU 14 HG2 0.00 -0.00 -0.05 -0.04 2.34 2.25 1r7fA1 GLU 14 HG3 -0.03 -0.03 0.09 -0.04 2.34 2.33 1r7fA1 VAL 15 H -0.19 0.24 -0.38 -0.55 8.24 7.36 1r7fA1 VAL 15 HA -0.06 0.06 0.52 -0.75 4.13 3.89 1r7fA1 VAL 15 HB -0.38 0.13 0.14 -0.04 2.12 1.97 1r7fA1 VAL 15 HG13 -0.14 -0.02 -0.00 -0.04 0.97 0.77 1r7fA1 VAL 15 HG23 -0.02 -0.01 0.07 -0.04 0.95 0.94 1r7fA1 LEU 16 H -0.19 0.40 -0.31 -0.55 8.37 7.73 1r7fA1 LEU 16 HA -0.07 0.03 0.54 -0.75 4.35 4.10 1r7fA1 LEU 16 HB2 -0.21 0.15 0.16 -0.04 1.64 1.70 1r7fA1 LEU 16 HB3 -0.12 0.04 0.09 -0.04 1.64 1.61 1r7fA1 LEU 16 HG 0.04 -0.10 0.15 -0.04 1.64 1.69 1r7fA1 LEU 16 HD13 -0.18 -0.00 0.01 -0.04 0.93 0.71 1r7fA1 LEU 16 HD23 0.00 -0.01 0.00 -0.04 0.89 0.84 1r7fA1 SER 17 H -0.05 0.28 -0.67 -0.55 8.46 7.47 1r7fA1 SER 17 HA -0.01 0.06 0.47 -0.75 4.49 4.25 1r7fA1 SER 17 HB2 -0.05 0.23 0.19 -0.04 3.95 4.28 1r7fA1 SER 17 HB3 -0.01 -0.03 0.08 -0.04 3.93 3.93 1r7fA1 ASP 18 H 0.02 0.27 -0.06 -0.55 8.40 8.08 1r7fA1 ASP 18 HA 0.05 0.05 0.40 -0.75 4.63 4.37 1r7fA1 ASP 18 HB2 0.02 0.04 0.15 -0.04 2.71 2.88 1r7fA1 ASP 18 HB3 0.05 0.06 0.07 -0.04 2.70 2.83 1r7fA1 PHE 19 H 0.18 0.16 -0.40 -0.55 8.34 7.73 1r7fA1 PHE 19 HA 0.03 0.04 0.38 -0.75 4.62 4.31 1r7fA1 PHE 19 HB2 -0.06 0.02 0.11 -0.04 3.15 3.17 1r7fA1 PHE 19 HB3 -0.01 0.15 0.06 -0.04 3.06 3.21 1r7fA1 PHE 19 HD2 -0.08 0.01 -0.05 -0.04 7.28 7.12 1r7fA1 PHE 19 HE2 -0.12 0.00 -0.00 -0.04 7.38 7.21 1r7fA1 PHE 19 HZ -0.04 0.00 -0.00 -0.04 7.32 7.24 1r7fA1 LYS 20 H 0.15 0.40 -0.32 -0.55 8.42 8.09 1r7fA1 LYS 20 HA 0.09 0.02 0.48 -0.75 4.32 4.16 1r7fA1 LYS 20 HB2 0.07 0.17 0.21 -0.04 1.87 2.28 1r7fA1 LYS 20 HB3 0.04 0.05 0.21 -0.04 1.79 2.05 1r7fA1 LYS 20 HG2 0.01 -0.01 -0.05 -0.04 1.46 1.37 1r7fA1 LYS 20 HG3 0.03 -0.04 0.07 -0.04 1.46 1.48 1r7fA1 LYS 20 HD2 0.03 -0.01 0.01 -0.04 1.69 1.68 1r7fA1 LYS 20 HD3 -0.00 0.03 0.02 -0.04 1.68 1.68 1r7fA1 LYS 20 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 1r7fA1 LYS 20 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1r7fA1 THR 21 H 0.06 0.57 0.02 -0.55 8.28 8.38 1r7fA1 THR 21 HA 0.00 0.01 0.38 -0.75 4.39 4.03 1r7fA1 THR 21 HB 0.06 0.08 0.15 -0.04 4.32 4.58 1r7fA1 THR 21 HG23 0.02 -0.01 -0.03 -0.04 1.22 1.15 1r7fA1 TRP 22 H 0.19 0.46 -0.28 -0.55 7.97 7.80 1r7fA1 TRP 22 HA -0.09 0.02 0.40 -0.75 4.62 4.20 1r7fA1 TRP 22 HB2 -0.11 -0.00 0.11 -0.04 3.23 3.19 1r7fA1 TRP 22 HB3 -0.26 0.12 0.16 -0.04 3.23 3.21 1r7fA1 TRP 22 HD1 -0.07 -0.01 0.03 -0.04 7.22 7.12 1r7fA1 TRP 22 HE1 -0.07 -0.01 -0.01 -0.04 10.20 10.07 1r7fA1 TRP 22 HE3 -0.65 0.15 -0.01 -0.04 7.59 7.04 1r7fA1 TRP 22 HZ2 -0.07 -0.01 -0.02 -0.04 7.44 7.30 1r7fA1 TRP 22 HZ3 -0.37 -0.01 -0.01 -0.04 7.13 6.71 1r7fA1 TRP 22 HH2 -0.09 -0.01 -0.02 -0.04 7.19 7.03 1r7fA1 LEU 23 H 0.09 0.44 -0.18 -0.55 8.37 8.17 1r7fA1 LEU 23 HA -0.72 0.01 0.48 -0.75 4.35 3.37 1r7fA1 LEU 23 HB2 0.00 0.20 0.29 -0.04 1.64 2.09 1r7fA1 LEU 23 HB3 -0.07 -0.03 0.01 -0.04 1.64 1.51 1r7fA1 LEU 23 HG -0.10 -0.04 0.04 -0.04 1.64 1.50 1r7fA1 LEU 23 HD13 -0.09 -0.01 0.02 -0.04 0.93 0.81 1r7fA1 LEU 23 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 1r7fA1 LYS 24 H -0.09 0.76 -0.03 -0.55 8.42 8.51 1r7fA1 LYS 24 HA -0.09 -0.01 0.38 -0.75 4.32 3.85 1r7fA1 LYS 24 HB2 -0.04 0.12 0.10 -0.04 1.87 2.01 1r7fA1 LYS 24 HB3 -0.06 0.06 0.06 -0.04 1.79 1.82 1r7fA1 LYS 24 HG2 -0.05 -0.01 0.08 -0.04 1.46 1.44 1r7fA1 LYS 24 HG3 -0.03 -0.04 0.00 -0.04 1.46 1.35 1r7fA1 LYS 24 HD2 -0.03 -0.04 -0.03 -0.04 1.69 1.55 1r7fA1 LYS 24 HD3 -0.05 0.05 -0.15 -0.04 1.68 1.49 1r7fA1 LYS 24 HE2 -0.04 0.02 -0.01 -0.04 2.99 2.92 1r7fA1 LYS 24 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1r7fA1 ALA 25 H -0.19 0.39 -0.37 -0.55 8.40 7.69 1r7fA1 ALA 25 HA -0.12 0.04 0.51 -0.75 4.34 4.02 1r7fA1 ALA 25 HB3 -0.16 0.02 0.11 -0.04 1.41 1.34 1r7fA1 LYS 26 H -0.45 0.35 -0.08 -0.55 8.42 7.69 1r7fA1 LYS 26 HA -0.28 0.03 0.45 -0.75 4.32 3.77 1r7fA1 LYS 26 HB2 -0.95 0.12 0.20 -0.04 1.87 1.21 1r7fA1 LYS 26 HB3 -0.56 0.01 0.08 -0.04 1.79 1.27 1r7fA1 LYS 26 HG2 -0.31 -0.03 -0.00 -0.04 1.46 1.08 1r7fA1 LYS 26 HG3 -0.31 -0.00 0.08 -0.04 1.46 1.19 1r7fA1 LYS 26 HD2 -1.04 0.03 0.02 -0.04 1.69 0.65 1r7fA1 LYS 26 HD3 -0.63 -0.04 -0.00 -0.04 1.68 0.97 1r7fA1 LYS 26 HE2 -0.09 -0.01 0.00 -0.04 2.99 2.85 1r7fA1 LYS 26 HE3 -0.13 0.00 0.01 -0.04 2.99 2.83 1r7fA1 LEU 27 H -0.24 0.55 -0.16 -0.55 8.37 7.97 1r7fA1 LEU 27 HA -0.12 -0.01 0.42 -0.75 4.35 3.89 1r7fA1 LEU 27 HB2 -0.14 0.05 0.09 -0.04 1.64 1.60 1r7fA1 LEU 27 HB3 -0.10 0.04 0.02 -0.04 1.64 1.55 1r7fA1 LEU 27 HG -0.06 0.00 0.05 -0.04 1.64 1.59 1r7fA1 LEU 27 HD13 -0.06 -0.02 0.01 -0.04 0.93 0.81 1r7fA1 LEU 27 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.74 1r7fA1 MET 28 H -0.12 0.19 -0.45 -0.55 8.47 7.54 1r7fA1 MET 28 HA -0.06 -0.04 0.43 -0.75 4.52 4.09 1r7fA1 MET 28 HB2 -0.07 0.10 0.20 -0.04 2.15 2.34 1r7fA1 MET 28 HB3 -0.08 0.10 0.19 -0.04 2.03 2.20 1r7fA1 MET 28 HG2 -0.05 0.22 -0.15 -0.04 2.63 2.60 1r7fA1 MET 28 HG3 -0.05 -0.08 0.03 -0.04 2.56 2.42 1r7fA1 MET 28 HE3 -0.03 -0.02 -0.02 -0.04 2.10 1.99 1r7fA1 PRO 29 HA -0.05 0.10 0.41 -0.51 4.44 4.40 1r7fA1 PRO 29 HB2 -0.03 -0.01 0.11 -0.04 2.28 2.31 1r7fA1 PRO 29 HB3 -0.04 0.02 0.13 -0.04 2.02 2.09 1r7fA1 PRO 29 HG2 -0.03 0.03 -0.03 -0.04 2.03 1.96 1r7fA1 PRO 29 HG3 -0.03 -0.01 0.08 -0.04 2.03 2.03 1r7fA1 PRO 29 HD2 -0.04 0.00 0.17 -0.04 3.68 3.77 1r7fA1 PRO 29 HD3 -0.05 0.29 0.30 -0.04 3.65 4.16 1r7fA1 GLN 30 H -0.03 0.06 0.13 -0.55 8.47 8.08 1r7fA1 GLN 30 HA -0.03 0.02 0.42 -0.75 4.36 4.01 1r7fA1 GLN 30 HB2 -0.02 -0.00 0.16 -0.04 2.15 2.25 1r7fA1 GLN 30 HB3 -0.02 0.00 0.09 -0.04 2.02 2.06 1r7fA1 GLN 30 HG2 -0.02 -0.01 -0.02 -0.04 2.40 2.32 1r7fA1 GLN 30 HG3 -0.02 -0.06 0.05 -0.04 2.39 2.32 1r7fA1 GLN 30 HE21 -0.03 0.04 0.01 -0.04 6.97 6.95 1r7fA1 GLN 30 HE22 -0.03 0.00 0.01 -0.04 7.69 7.64 1r7fA1 LEU 31 H -0.02 0.09 0.10 -0.55 8.37 7.98 1r7fA1 LEU 31 HA -0.02 0.18 0.56 -0.75 4.35 4.32 1r7fA1 LEU 31 HB2 -0.03 0.18 -0.33 -0.04 1.64 1.42 1r7fA1 LEU 31 HB3 -0.02 -0.02 0.03 -0.04 1.64 1.59 1r7fA1 LEU 31 HG -0.02 -0.05 0.05 -0.04 1.64 1.58 1r7fA1 LEU 31 HD13 -0.02 0.04 -0.02 -0.04 0.93 0.89 1r7fA1 LEU 31 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81