============================================================================= 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 -20.800 -2.916 5.497 -99.200 -91.000 TRP6 4 1.020 -19.098 -4.270 6.510 -99.200 -91.000 TRP 9 1.040 -9.854 -2.027 -2.249 -99.200 -91.000 TRP6 9 1.020 -9.291 -0.062 -3.502 -99.200 -91.000 TRP 11 1.040 -9.199 0.257 5.930 -99.200 -91.000 TRP6 11 1.020 -8.324 0.230 8.160 -99.200 -91.000 PHE 19 1.000 4.496 -1.726 7.150 -99.200 -91.000 TRP 22 1.040 10.152 1.248 7.064 -99.200 -91.000 TRP6 22 1.020 9.983 -1.140 7.177 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r7fA22 SER 1 HA -0.03 0.01 0.19 -0.75 4.49 3.91 1r7fA22 SER 1 HB2 -0.01 -0.20 0.10 -0.04 3.95 3.80 1r7fA22 SER 1 HB3 -0.01 0.02 -0.01 -0.04 3.93 3.89 1r7fA22 GLY 2 H -0.03 0.05 0.01 -0.55 8.43 7.92 1r7fA22 GLY 2 HA2 -0.09 0.23 0.78 -0.51 4.01 4.42 1r7fA22 GLY 2 HA3 -0.01 -0.09 0.30 -0.51 4.01 3.70 1r7fA22 SER 3 H 0.02 0.08 0.14 -0.55 8.46 8.16 1r7fA22 SER 3 HA 0.05 -0.07 0.37 -0.75 4.49 4.09 1r7fA22 SER 3 HB2 -0.10 0.26 -0.28 -0.04 3.95 3.79 1r7fA22 SER 3 HB3 -0.07 0.00 0.18 -0.04 3.93 4.00 1r7fA22 TRP 4 H 0.24 -0.02 -0.07 -0.55 7.97 7.58 1r7fA22 TRP 4 HA -0.03 0.33 0.58 -0.75 4.62 4.75 1r7fA22 TRP 4 HB2 -0.01 0.03 0.04 -0.04 3.23 3.25 1r7fA22 TRP 4 HB3 -0.00 -0.15 0.21 -0.04 3.23 3.25 1r7fA22 TRP 4 HD1 -0.01 0.01 0.02 -0.04 7.22 7.20 1r7fA22 TRP 4 HE1 -0.01 0.04 0.02 -0.04 10.20 10.20 1r7fA22 TRP 4 HE3 -0.01 -0.00 -0.13 -0.04 7.59 7.40 1r7fA22 TRP 4 HZ2 -0.01 0.02 0.01 -0.04 7.44 7.42 1r7fA22 TRP 4 HZ3 -0.01 0.02 -0.03 -0.04 7.13 7.07 1r7fA22 TRP 4 HH2 -0.01 0.02 0.00 -0.04 7.19 7.17 1r7fA22 LEU 5 H 0.06 0.23 0.14 -0.55 8.37 8.25 1r7fA22 LEU 5 HA 0.17 0.13 0.34 -0.75 4.35 4.23 1r7fA22 LEU 5 HB2 -0.25 -0.03 0.16 -0.04 1.64 1.47 1r7fA22 LEU 5 HB3 -0.07 0.06 -0.04 -0.04 1.64 1.56 1r7fA22 LEU 5 HG -0.06 0.04 0.05 -0.04 1.64 1.63 1r7fA22 LEU 5 HD13 -0.82 0.01 0.04 -0.04 0.93 0.11 1r7fA22 LEU 5 HD23 -0.21 0.02 0.01 -0.04 0.89 0.67 1r7fA22 ARG 6 H 0.15 -0.00 -0.44 -0.55 8.46 7.61 1r7fA22 ARG 6 HA 0.07 0.13 0.40 -0.75 4.34 4.18 1r7fA22 ARG 6 HB2 0.12 -0.13 0.05 -0.04 1.90 1.89 1r7fA22 ARG 6 HB3 0.08 0.07 0.01 -0.04 1.80 1.92 1r7fA22 ARG 6 HG2 0.02 -0.07 0.00 -0.04 1.67 1.58 1r7fA22 ARG 6 HG3 0.04 0.04 0.02 -0.04 1.67 1.73 1r7fA22 ARG 6 HD2 0.00 0.03 0.03 -0.04 3.22 3.23 1r7fA22 ARG 6 HD3 -0.04 0.02 -0.00 -0.04 3.22 3.16 1r7fA22 ASP 7 H 0.18 0.22 -0.30 -0.55 8.40 7.95 1r7fA22 ASP 7 HA 0.20 0.12 0.75 -0.75 4.63 4.95 1r7fA22 ASP 7 HB2 0.09 -0.18 0.07 -0.04 2.71 2.65 1r7fA22 ASP 7 HB3 0.03 0.24 -0.04 -0.04 2.70 2.89 1r7fA22 ILE 8 H 0.22 0.53 -0.11 -0.55 8.25 8.35 1r7fA22 ILE 8 HA -0.18 0.09 0.42 -0.75 4.18 3.76 1r7fA22 ILE 8 HB 0.21 0.15 -0.06 -0.04 1.89 2.15 1r7fA22 ILE 8 HG12 0.28 -0.01 0.06 -0.04 1.49 1.77 1r7fA22 ILE 8 HG13 -0.26 0.00 0.07 -0.04 1.21 0.98 1r7fA22 ILE 8 HG23 0.28 0.02 -0.09 -0.04 0.93 1.10 1r7fA22 ILE 8 HD13 0.12 0.01 -0.02 -0.04 0.88 0.96 1r7fA22 TRP 9 H 0.49 0.03 -0.85 -0.55 7.97 7.10 1r7fA22 TRP 9 HA 0.20 0.22 0.83 -0.75 4.62 5.12 1r7fA22 TRP 9 HB2 0.10 0.07 -0.01 -0.04 3.23 3.35 1r7fA22 TRP 9 HB3 0.11 0.05 0.09 -0.04 3.23 3.43 1r7fA22 TRP 9 HD1 0.05 0.02 0.00 -0.04 7.22 7.25 1r7fA22 TRP 9 HE1 0.02 0.02 -0.02 -0.04 10.20 10.17 1r7fA22 TRP 9 HE3 0.08 -0.02 -0.05 -0.04 7.59 7.55 1r7fA22 TRP 9 HZ2 0.02 0.02 -0.02 -0.04 7.44 7.41 1r7fA22 TRP 9 HZ3 0.04 0.00 0.01 -0.04 7.13 7.14 1r7fA22 TRP 9 HH2 0.02 0.02 -0.01 -0.04 7.19 7.18 1r7fA22 ASP 10 H 0.57 0.21 0.04 -0.55 8.40 8.68 1r7fA22 ASP 10 HA -0.33 0.07 0.48 -0.75 4.63 4.10 1r7fA22 ASP 10 HB2 0.47 0.11 0.24 -0.04 2.71 3.48 1r7fA22 ASP 10 HB3 0.24 0.05 0.11 -0.04 2.70 3.06 1r7fA22 TRP 11 H 0.44 0.37 -0.13 -0.55 7.97 8.10 1r7fA22 TRP 11 HA -0.02 0.03 0.40 -0.75 4.62 4.27 1r7fA22 TRP 11 HB2 0.01 -0.01 0.09 -0.04 3.23 3.28 1r7fA22 TRP 11 HB3 0.04 0.26 0.18 -0.04 3.23 3.67 1r7fA22 TRP 11 HD1 0.04 -0.21 -0.58 -0.04 7.22 6.44 1r7fA22 TRP 11 HE1 0.04 0.12 0.01 -0.04 10.20 10.33 1r7fA22 TRP 11 HE3 0.00 -0.02 -0.01 -0.04 7.59 7.51 1r7fA22 TRP 11 HZ2 0.02 0.01 -0.03 -0.04 7.44 7.40 1r7fA22 TRP 11 HZ3 -0.00 -0.00 -0.02 -0.04 7.13 7.07 1r7fA22 TRP 11 HH2 0.00 0.00 -0.02 -0.04 7.19 7.13 1r7fA22 ILE 12 H -0.21 0.18 -0.79 -0.55 8.25 6.88 1r7fA22 ILE 12 HA -0.92 0.11 0.62 -0.75 4.18 3.24 1r7fA22 ILE 12 HB -0.30 0.09 -0.00 -0.04 1.89 1.64 1r7fA22 ILE 12 HG12 -0.13 0.02 0.03 -0.04 1.49 1.37 1r7fA22 ILE 12 HG13 -0.35 -0.03 0.07 -0.04 1.21 0.85 1r7fA22 ILE 12 HG23 -0.34 0.05 -0.07 -0.04 0.93 0.53 1r7fA22 ILE 12 HD13 -1.11 -0.02 -0.05 -0.04 0.88 -0.35 1r7fA22 CYS 13 H -0.47 0.28 -0.14 -0.55 8.50 7.62 1r7fA22 CYS 13 HA -0.37 0.12 0.62 -0.75 4.58 4.19 1r7fA22 CYS 13 HB2 -1.18 0.13 0.14 -0.04 2.97 2.03 1r7fA22 CYS 13 HB3 -0.53 -0.00 0.15 -0.04 2.97 2.55 1r7fA22 GLU 14 H -0.22 0.55 0.09 -0.55 8.60 8.47 1r7fA22 GLU 14 HA -0.08 0.06 0.45 -0.75 4.29 3.96 1r7fA22 GLU 14 HB2 -0.06 0.16 0.19 -0.04 2.09 2.34 1r7fA22 GLU 14 HB3 -0.05 0.03 0.02 -0.04 1.99 1.95 1r7fA22 GLU 14 HG2 -0.01 -0.00 0.02 -0.04 2.34 2.30 1r7fA22 GLU 14 HG3 -0.03 -0.01 0.07 -0.04 2.34 2.33 1r7fA22 VAL 15 H -0.20 0.27 -0.25 -0.55 8.24 7.51 1r7fA22 VAL 15 HA -0.08 0.02 0.37 -0.75 4.13 3.69 1r7fA22 VAL 15 HB -0.25 0.12 0.15 -0.04 2.12 2.10 1r7fA22 VAL 15 HG13 -0.42 -0.03 -0.09 -0.04 0.97 0.39 1r7fA22 VAL 15 HG23 -0.14 -0.01 0.02 -0.04 0.95 0.78 1r7fA22 LEU 16 H -0.18 0.19 -0.72 -0.55 8.37 7.12 1r7fA22 LEU 16 HA -0.05 0.02 0.39 -0.75 4.35 3.95 1r7fA22 LEU 16 HB2 -0.19 0.26 0.23 -0.04 1.64 1.91 1r7fA22 LEU 16 HB3 -0.10 0.02 0.04 -0.04 1.64 1.56 1r7fA22 LEU 16 HG -0.16 -0.03 0.07 -0.04 1.64 1.49 1r7fA22 LEU 16 HD13 -0.15 0.03 0.04 -0.04 0.93 0.81 1r7fA22 LEU 16 HD23 -0.06 -0.02 0.00 -0.04 0.89 0.77 1r7fA22 SER 17 H -0.06 0.41 -0.23 -0.55 8.46 8.03 1r7fA22 SER 17 HA 0.01 0.00 0.41 -0.75 4.49 4.16 1r7fA22 SER 17 HB2 -0.02 0.20 0.22 -0.04 3.95 4.31 1r7fA22 SER 17 HB3 0.00 -0.04 0.06 -0.04 3.93 3.90 1r7fA22 ASP 18 H 0.00 0.35 -0.16 -0.55 8.40 8.04 1r7fA22 ASP 18 HA 0.02 0.01 0.37 -0.75 4.63 4.27 1r7fA22 ASP 18 HB2 -0.01 0.20 0.17 -0.04 2.71 3.02 1r7fA22 ASP 18 HB3 -0.04 -0.01 0.03 -0.04 2.70 2.64 1r7fA22 PHE 19 H 0.15 0.38 -0.28 -0.55 8.34 8.03 1r7fA22 PHE 19 HA 0.04 0.02 0.47 -0.75 4.62 4.39 1r7fA22 PHE 19 HB2 -0.07 0.10 0.16 -0.04 3.15 3.30 1r7fA22 PHE 19 HB3 -0.00 0.05 0.08 -0.04 3.06 3.15 1r7fA22 PHE 19 HD2 0.04 -0.01 -0.00 -0.04 7.28 7.27 1r7fA22 PHE 19 HE2 -0.12 -0.01 -0.00 -0.04 7.38 7.21 1r7fA22 PHE 19 HZ -0.27 -0.00 -0.00 -0.04 7.32 7.00 1r7fA22 LYS 20 H 0.18 0.80 0.02 -0.55 8.42 8.87 1r7fA22 LYS 20 HA 0.18 -0.01 0.45 -0.75 4.32 4.18 1r7fA22 LYS 20 HB2 0.06 0.11 0.11 -0.04 1.87 2.11 1r7fA22 LYS 20 HB3 0.06 0.04 0.19 -0.04 1.79 2.03 1r7fA22 LYS 20 HG2 0.04 -0.04 -0.05 -0.04 1.46 1.37 1r7fA22 LYS 20 HG3 0.05 -0.02 0.05 -0.04 1.46 1.50 1r7fA22 LYS 20 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.65 1r7fA22 LYS 20 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.62 1r7fA22 LYS 20 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 1r7fA22 LYS 20 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.90 1r7fA22 THR 21 H 0.10 0.85 -0.02 -0.55 8.28 8.66 1r7fA22 THR 21 HA 0.04 -0.02 0.39 -0.75 4.39 4.05 1r7fA22 THR 21 HB 0.08 0.12 0.12 -0.04 4.32 4.60 1r7fA22 THR 21 HG23 0.03 -0.02 -0.02 -0.04 1.22 1.17 1r7fA22 TRP 22 H 0.26 0.40 -0.31 -0.55 7.97 7.77 1r7fA22 TRP 22 HA -0.05 0.01 0.42 -0.75 4.62 4.25 1r7fA22 TRP 22 HB2 -0.14 0.00 0.14 -0.04 3.23 3.19 1r7fA22 TRP 22 HB3 -0.14 0.17 0.23 -0.04 3.23 3.45 1r7fA22 TRP 22 HD1 -0.09 -0.02 0.03 -0.04 7.22 7.10 1r7fA22 TRP 22 HE1 -0.07 -0.01 -0.01 -0.04 10.20 10.07 1r7fA22 TRP 22 HE3 0.10 0.15 0.01 -0.04 7.59 7.80 1r7fA22 TRP 22 HZ2 -0.02 -0.01 -0.02 -0.04 7.44 7.35 1r7fA22 TRP 22 HZ3 0.25 -0.02 -0.01 -0.04 7.13 7.31 1r7fA22 TRP 22 HH2 0.07 -0.02 -0.02 -0.04 7.19 7.18 1r7fA22 LEU 23 H 0.33 0.51 -0.11 -0.55 8.37 8.56 1r7fA22 LEU 23 HA -0.65 0.03 0.47 -0.75 4.35 3.44 1r7fA22 LEU 23 HB2 0.29 0.17 0.25 -0.04 1.64 2.31 1r7fA22 LEU 23 HB3 0.05 -0.02 0.02 -0.04 1.64 1.64 1r7fA22 LEU 23 HG 0.16 -0.02 0.04 -0.04 1.64 1.78 1r7fA22 LEU 23 HD13 0.50 0.01 -0.01 -0.04 0.93 1.39 1r7fA22 LEU 23 HD23 0.03 -0.01 0.01 -0.04 0.89 0.87 1r7fA22 LYS 24 H -0.00 0.79 0.02 -0.55 8.42 8.68 1r7fA22 LYS 24 HA -0.06 -0.01 0.43 -0.75 4.32 3.93 1r7fA22 LYS 24 HB2 0.00 0.12 0.13 -0.04 1.87 2.08 1r7fA22 LYS 24 HB3 -0.02 0.04 0.07 -0.04 1.79 1.84 1r7fA22 LYS 24 HG2 -0.01 -0.02 -0.02 -0.04 1.46 1.37 1r7fA22 LYS 24 HG3 -0.03 -0.02 0.05 -0.04 1.46 1.42 1r7fA22 LYS 24 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 1r7fA22 LYS 24 HD3 -0.00 0.01 0.01 -0.04 1.68 1.67 1r7fA22 LYS 24 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1r7fA22 LYS 24 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.93 1r7fA22 ALA 25 H -0.10 0.55 -0.21 -0.55 8.40 8.10 1r7fA22 ALA 25 HA -0.07 -0.01 0.42 -0.75 4.34 3.92 1r7fA22 ALA 25 HB3 -0.09 0.01 0.12 -0.04 1.41 1.41 1r7fA22 LYS 26 H -0.35 0.36 -0.30 -0.55 8.42 7.58 1r7fA22 LYS 26 HA -0.23 0.01 0.43 -0.75 4.32 3.78 1r7fA22 LYS 26 HB2 -0.78 0.06 0.16 -0.04 1.87 1.26 1r7fA22 LYS 26 HB3 -0.54 0.08 0.15 -0.04 1.79 1.44 1r7fA22 LYS 26 HG2 -0.23 -0.00 0.09 -0.04 1.46 1.28 1r7fA22 LYS 26 HG3 -0.40 -0.07 0.03 -0.04 1.46 0.98 1r7fA22 LYS 26 HD2 -0.28 -0.07 -0.04 -0.04 1.69 1.27 1r7fA22 LYS 26 HD3 -0.25 0.09 -0.27 -0.04 1.68 1.21 1r7fA22 LYS 26 HE2 -0.12 0.05 -0.01 -0.04 2.99 2.86 1r7fA22 LYS 26 HE3 -0.10 -0.06 -0.01 -0.04 2.99 2.78 1r7fA22 LEU 27 H -0.18 0.34 -0.26 -0.55 8.37 7.73 1r7fA22 LEU 27 HA -0.10 -0.00 0.44 -0.75 4.35 3.94 1r7fA22 LEU 27 HB2 -0.10 0.13 0.16 -0.04 1.64 1.78 1r7fA22 LEU 27 HB3 -0.07 0.00 0.09 -0.04 1.64 1.62 1r7fA22 LEU 27 HG -0.05 0.00 -0.03 -0.04 1.64 1.52 1r7fA22 LEU 27 HD13 -0.06 -0.01 -0.01 -0.04 0.93 0.80 1r7fA22 LEU 27 HD23 -0.04 -0.03 -0.03 -0.04 0.89 0.76 1r7fA22 MET 28 H -0.08 0.41 -0.06 -0.55 8.47 8.18 1r7fA22 MET 28 HA -0.05 -0.04 0.33 -0.75 4.52 4.01 1r7fA22 MET 28 HB2 -0.07 0.13 -0.32 -0.04 2.15 1.85 1r7fA22 MET 28 HB3 -0.05 0.07 0.15 -0.04 2.03 2.16 1r7fA22 MET 28 HG2 -0.03 -0.04 0.08 -0.04 2.63 2.60 1r7fA22 MET 28 HG3 -0.04 -0.03 0.07 -0.04 2.56 2.51 1r7fA22 MET 28 HE3 -0.04 0.01 0.03 -0.04 2.10 2.07 1r7fA22 PRO 29 HA -0.03 0.14 0.35 -0.51 4.44 4.39 1r7fA22 PRO 29 HB2 -0.02 -0.03 0.06 -0.04 2.28 2.25 1r7fA22 PRO 29 HB3 -0.02 0.03 0.03 -0.04 2.02 2.01 1r7fA22 PRO 29 HG2 -0.02 0.04 -0.14 -0.04 2.03 1.87 1r7fA22 PRO 29 HG3 -0.03 0.01 -0.01 -0.04 2.03 1.96 1r7fA22 PRO 29 HD2 -0.03 0.08 0.09 -0.04 3.68 3.77 1r7fA22 PRO 29 HD3 -0.05 0.08 -0.01 -0.04 3.65 3.63 1r7fA22 GLN 30 H -0.02 0.09 0.08 -0.55 8.47 8.08 1r7fA22 GLN 30 HA -0.01 0.04 0.43 -0.75 4.36 4.06 1r7fA22 GLN 30 HB2 -0.01 -0.01 0.17 -0.04 2.15 2.25 1r7fA22 GLN 30 HB3 -0.01 0.01 0.19 -0.04 2.02 2.16 1r7fA22 GLN 30 HG2 -0.01 0.01 0.04 -0.04 2.40 2.39 1r7fA22 GLN 30 HG3 -0.01 -0.01 0.03 -0.04 2.39 2.36 1r7fA22 GLN 30 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.91 1r7fA22 GLN 30 HE22 -0.01 -0.00 -0.02 -0.04 7.69 7.62 1r7fA22 LEU 31 H -0.01 0.20 0.14 -0.55 8.37 8.16 1r7fA22 LEU 31 HA -0.01 0.19 0.65 -0.75 4.35 4.43 1r7fA22 LEU 31 HB2 -0.02 0.15 -0.01 -0.04 1.64 1.72 1r7fA22 LEU 31 HB3 -0.01 -0.03 0.04 -0.04 1.64 1.59 1r7fA22 LEU 31 HG -0.01 -0.02 -0.04 -0.04 1.64 1.52 1r7fA22 LEU 31 HD13 -0.02 0.09 -0.46 -0.04 0.93 0.50 1r7fA22 LEU 31 HD23 -0.02 -0.00 -0.05 -0.04 0.89 0.78