============================================================================= 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 -19.235 5.004 3.179 -99.200 -91.000 TRP6 4 1.020 -17.939 4.291 5.065 -99.200 -91.000 TRP 9 1.040 -12.636 -3.648 1.394 -99.200 -91.000 TRP6 9 1.020 -14.172 -4.051 -0.401 -99.200 -91.000 TRP 11 1.040 -9.072 1.590 7.592 -99.200 -91.000 TRP6 11 1.020 -7.371 2.429 9.057 -99.200 -91.000 PHE 19 1.000 5.559 0.780 7.568 -99.200 -91.000 TRP 22 1.040 9.351 4.870 5.622 -99.200 -91.000 TRP6 22 1.020 9.641 2.976 7.061 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r7fA29 SER 1 HA -0.11 -0.03 0.16 -0.75 4.49 3.74 1r7fA29 SER 1 HB2 -0.12 -0.00 -0.01 -0.04 3.95 3.77 1r7fA29 SER 1 HB3 -0.19 -0.10 0.03 -0.04 3.93 3.63 1r7fA29 GLY 2 H -0.24 0.09 -0.06 -0.55 8.43 7.67 1r7fA29 GLY 2 HA2 -0.27 0.03 0.41 -0.51 4.01 3.68 1r7fA29 GLY 2 HA3 -0.17 0.09 0.36 -0.51 4.01 3.78 1r7fA29 SER 3 H -0.81 0.11 0.13 -0.55 8.46 7.34 1r7fA29 SER 3 HA -0.45 0.18 0.70 -0.75 4.49 4.17 1r7fA29 SER 3 HB2 -2.70 -0.06 0.18 -0.04 3.95 1.33 1r7fA29 SER 3 HB3 -1.08 0.03 0.06 -0.04 3.93 2.90 1r7fA29 TRP 4 H -1.02 0.13 0.17 -0.55 7.97 6.70 1r7fA29 TRP 4 HA -0.10 0.23 0.72 -0.75 4.62 4.70 1r7fA29 TRP 4 HB2 -0.11 -0.20 0.01 -0.04 3.23 2.89 1r7fA29 TRP 4 HB3 -0.07 0.14 0.07 -0.04 3.23 3.33 1r7fA29 TRP 4 HD1 -0.05 0.10 -0.13 -0.04 7.22 7.11 1r7fA29 TRP 4 HE1 -0.05 0.07 -0.03 -0.04 10.20 10.15 1r7fA29 TRP 4 HE3 -0.14 -0.09 0.00 -0.04 7.59 7.32 1r7fA29 TRP 4 HZ2 -0.06 0.07 -0.00 -0.04 7.44 7.40 1r7fA29 TRP 4 HZ3 -0.10 0.04 0.02 -0.04 7.13 7.05 1r7fA29 TRP 4 HH2 -0.09 0.07 0.00 -0.04 7.19 7.13 1r7fA29 LEU 5 H 0.02 0.10 0.22 -0.55 8.37 8.16 1r7fA29 LEU 5 HA -0.57 0.21 0.94 -0.75 4.35 4.18 1r7fA29 LEU 5 HB2 -1.51 0.05 0.06 -0.04 1.64 0.20 1r7fA29 LEU 5 HB3 -0.40 0.11 -0.11 -0.04 1.64 1.20 1r7fA29 LEU 5 HG -0.10 -0.20 0.15 -0.04 1.64 1.46 1r7fA29 LEU 5 HD13 0.17 0.03 -0.07 -0.04 0.93 1.02 1r7fA29 LEU 5 HD23 -0.03 0.02 -0.04 -0.04 0.89 0.80 1r7fA29 ARG 6 H -0.03 0.03 0.21 -0.55 8.46 8.12 1r7fA29 ARG 6 HA 0.14 0.15 0.46 -0.75 4.34 4.34 1r7fA29 ARG 6 HB2 0.05 0.00 0.18 -0.04 1.90 2.09 1r7fA29 ARG 6 HB3 0.01 0.03 0.04 -0.04 1.80 1.84 1r7fA29 ARG 6 HG2 0.07 0.02 0.09 -0.04 1.67 1.80 1r7fA29 ARG 6 HG3 0.12 0.03 0.10 -0.04 1.67 1.88 1r7fA29 ARG 6 HD2 0.04 -0.01 0.03 -0.04 3.22 3.24 1r7fA29 ARG 6 HD3 0.04 0.04 0.02 -0.04 3.22 3.28 1r7fA29 ASP 7 H -0.07 -0.05 -0.37 -0.55 8.40 7.36 1r7fA29 ASP 7 HA -0.02 0.23 0.81 -0.75 4.63 4.90 1r7fA29 ASP 7 HB2 -0.26 0.08 0.01 -0.04 2.71 2.50 1r7fA29 ASP 7 HB3 -0.23 0.03 -0.05 -0.04 2.70 2.41 1r7fA29 ILE 8 H -0.07 -0.00 -0.18 -0.55 8.25 7.45 1r7fA29 ILE 8 HA 0.16 0.10 0.38 -0.75 4.18 4.07 1r7fA29 ILE 8 HB 0.22 0.05 0.14 -0.04 1.89 2.25 1r7fA29 ILE 8 HG12 0.04 0.05 0.01 -0.04 1.49 1.55 1r7fA29 ILE 8 HG13 0.25 -0.01 0.08 -0.04 1.21 1.49 1r7fA29 ILE 8 HG23 -0.79 0.05 0.09 -0.04 0.93 0.24 1r7fA29 ILE 8 HD13 0.28 0.01 0.05 -0.04 0.88 1.18 1r7fA29 TRP 9 H -0.06 0.25 -0.30 -0.55 7.97 7.31 1r7fA29 TRP 9 HA 0.07 0.13 0.53 -0.75 4.62 4.59 1r7fA29 TRP 9 HB2 0.06 0.06 0.06 -0.04 3.23 3.36 1r7fA29 TRP 9 HB3 0.03 0.01 0.02 -0.04 3.23 3.25 1r7fA29 TRP 9 HD1 0.07 0.02 -0.07 -0.04 7.22 7.21 1r7fA29 TRP 9 HE1 0.07 0.03 -0.01 -0.04 10.20 10.25 1r7fA29 TRP 9 HE3 0.05 -0.01 -0.01 -0.04 7.59 7.58 1r7fA29 TRP 9 HZ2 0.05 0.03 -0.00 -0.04 7.44 7.47 1r7fA29 TRP 9 HZ3 0.05 -0.02 -0.07 -0.04 7.13 7.04 1r7fA29 TRP 9 HH2 0.04 0.01 -0.02 -0.04 7.19 7.18 1r7fA29 ASP 10 H 0.21 0.12 -0.37 -0.55 8.40 7.80 1r7fA29 ASP 10 HA 0.10 0.01 0.42 -0.75 4.63 4.40 1r7fA29 ASP 10 HB2 0.10 0.17 0.22 -0.04 2.71 3.16 1r7fA29 ASP 10 HB3 0.08 0.10 0.14 -0.04 2.70 2.99 1r7fA29 TRP 11 H 0.28 0.47 -0.28 -0.55 7.97 7.90 1r7fA29 TRP 11 HA -0.00 0.02 0.35 -0.75 4.62 4.23 1r7fA29 TRP 11 HB2 -0.03 -0.03 0.08 -0.04 3.23 3.22 1r7fA29 TRP 11 HB3 -0.00 0.12 0.13 -0.04 3.23 3.44 1r7fA29 TRP 11 HD1 0.06 0.22 0.10 -0.04 7.22 7.56 1r7fA29 TRP 11 HE1 0.05 -0.01 -0.03 -0.04 10.20 10.18 1r7fA29 TRP 11 HE3 -0.01 -0.03 0.08 -0.04 7.59 7.59 1r7fA29 TRP 11 HZ2 0.01 0.01 -0.02 -0.04 7.44 7.40 1r7fA29 TRP 11 HZ3 -0.01 -0.00 0.02 -0.04 7.13 7.10 1r7fA29 TRP 11 HH2 -0.01 0.01 -0.00 -0.04 7.19 7.15 1r7fA29 ILE 12 H -0.18 0.23 -0.47 -0.55 8.25 7.28 1r7fA29 ILE 12 HA -1.00 0.13 0.70 -0.75 4.18 3.25 1r7fA29 ILE 12 HB -0.16 0.07 0.18 -0.04 1.89 1.94 1r7fA29 ILE 12 HG12 -1.02 0.01 -0.05 -0.04 1.49 0.39 1r7fA29 ILE 12 HG13 -0.15 0.00 0.02 -0.04 1.21 1.04 1r7fA29 ILE 12 HG23 -0.18 -0.01 -0.09 -0.04 0.93 0.62 1r7fA29 ILE 12 HD13 -1.07 0.01 -0.01 -0.04 0.88 -0.24 1r7fA29 CYS 13 H -0.05 0.73 0.16 -0.55 8.50 8.78 1r7fA29 CYS 13 HA -0.06 0.05 0.47 -0.75 4.58 4.28 1r7fA29 CYS 13 HB2 0.03 0.08 0.10 -0.04 2.97 3.14 1r7fA29 CYS 13 HB3 0.03 -0.05 0.11 -0.04 2.97 3.02 1r7fA29 GLU 14 H -0.02 0.72 0.06 -0.55 8.60 8.82 1r7fA29 GLU 14 HA 0.01 0.01 0.43 -0.75 4.29 3.99 1r7fA29 GLU 14 HB2 0.04 0.00 0.15 -0.04 2.09 2.24 1r7fA29 GLU 14 HB3 0.03 0.05 0.07 -0.04 1.99 2.10 1r7fA29 GLU 14 HG2 0.04 0.01 -0.03 -0.04 2.34 2.32 1r7fA29 GLU 14 HG3 0.03 -0.04 -0.05 -0.04 2.34 2.24 1r7fA29 VAL 15 H -0.11 0.30 -0.30 -0.55 8.24 7.58 1r7fA29 VAL 15 HA -0.02 0.01 0.36 -0.75 4.13 3.73 1r7fA29 VAL 15 HB -0.36 0.12 0.16 -0.04 2.12 2.00 1r7fA29 VAL 15 HG13 -0.18 -0.01 -0.06 -0.04 0.97 0.68 1r7fA29 VAL 15 HG23 -0.08 -0.02 0.11 -0.04 0.95 0.92 1r7fA29 LEU 16 H -0.11 0.35 -0.42 -0.55 8.37 7.64 1r7fA29 LEU 16 HA -0.02 0.05 0.54 -0.75 4.35 4.18 1r7fA29 LEU 16 HB2 -0.11 0.25 0.20 -0.04 1.64 1.93 1r7fA29 LEU 16 HB3 -0.03 0.02 0.08 -0.04 1.64 1.67 1r7fA29 LEU 16 HG -0.05 -0.01 0.02 -0.04 1.64 1.56 1r7fA29 LEU 16 HD13 0.04 -0.01 0.02 -0.04 0.93 0.94 1r7fA29 LEU 16 HD23 -0.13 0.01 0.01 -0.04 0.89 0.73 1r7fA29 SER 17 H 0.00 0.67 0.02 -0.55 8.46 8.61 1r7fA29 SER 17 HA 0.05 0.01 0.45 -0.75 4.49 4.25 1r7fA29 SER 17 HB2 0.01 0.13 0.17 -0.04 3.95 4.22 1r7fA29 SER 17 HB3 0.03 0.02 0.18 -0.04 3.93 4.12 1r7fA29 ASP 18 H 0.05 0.74 -0.09 -0.55 8.40 8.56 1r7fA29 ASP 18 HA 0.07 0.01 0.42 -0.75 4.63 4.38 1r7fA29 ASP 18 HB2 0.06 0.17 0.13 -0.04 2.71 3.03 1r7fA29 ASP 18 HB3 0.06 -0.03 0.00 -0.04 2.70 2.69 1r7fA29 PHE 19 H 0.21 0.29 -0.48 -0.55 8.34 7.82 1r7fA29 PHE 19 HA 0.12 0.03 0.53 -0.75 4.62 4.55 1r7fA29 PHE 19 HB2 -0.03 0.23 0.22 -0.04 3.15 3.53 1r7fA29 PHE 19 HB3 0.04 0.08 0.15 -0.04 3.06 3.29 1r7fA29 PHE 19 HD2 -0.05 0.01 -0.05 -0.04 7.28 7.15 1r7fA29 PHE 19 HE2 -0.16 -0.00 -0.01 -0.04 7.38 7.17 1r7fA29 PHE 19 HZ -0.08 0.00 -0.00 -0.04 7.32 7.19 1r7fA29 LYS 20 H 0.21 0.61 -0.01 -0.55 8.42 8.68 1r7fA29 LYS 20 HA 0.16 0.01 0.43 -0.75 4.32 4.16 1r7fA29 LYS 20 HB2 0.07 -0.05 0.11 -0.04 1.87 1.96 1r7fA29 LYS 20 HB3 0.11 0.12 0.17 -0.04 1.79 2.15 1r7fA29 LYS 20 HG2 0.06 -0.09 0.15 -0.04 1.46 1.54 1r7fA29 LYS 20 HG3 0.07 0.12 0.10 -0.04 1.46 1.71 1r7fA29 LYS 20 HD2 0.03 -0.02 -0.31 -0.04 1.69 1.34 1r7fA29 LYS 20 HD3 0.03 -0.03 -0.03 -0.04 1.68 1.61 1r7fA29 LYS 20 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 1r7fA29 LYS 20 HE3 0.03 0.00 0.02 -0.04 2.99 3.01 1r7fA29 THR 21 H 0.10 0.35 -0.42 -0.55 8.28 7.75 1r7fA29 THR 21 HA 0.02 0.07 0.56 -0.75 4.39 4.28 1r7fA29 THR 21 HB 0.08 0.11 0.13 -0.04 4.32 4.59 1r7fA29 THR 21 HG23 0.03 -0.02 -0.02 -0.04 1.22 1.17 1r7fA29 TRP 22 H 0.19 0.35 -0.13 -0.55 7.97 7.84 1r7fA29 TRP 22 HA -0.10 0.02 0.41 -0.75 4.62 4.19 1r7fA29 TRP 22 HB2 -0.13 0.01 0.15 -0.04 3.23 3.23 1r7fA29 TRP 22 HB3 -0.32 0.09 0.28 -0.04 3.23 3.24 1r7fA29 TRP 22 HD1 -0.09 -0.01 0.02 -0.04 7.22 7.09 1r7fA29 TRP 22 HE1 -0.08 -0.01 -0.02 -0.04 10.20 10.05 1r7fA29 TRP 22 HE3 -1.06 0.13 0.03 -0.04 7.59 6.66 1r7fA29 TRP 22 HZ2 -0.07 -0.01 -0.03 -0.04 7.44 7.29 1r7fA29 TRP 22 HZ3 -0.47 -0.01 -0.01 -0.04 7.13 6.59 1r7fA29 TRP 22 HH2 -0.05 -0.01 -0.02 -0.04 7.19 7.07 1r7fA29 LEU 23 H 0.04 0.55 -0.18 -0.55 8.37 8.23 1r7fA29 LEU 23 HA -1.06 0.03 0.39 -0.75 4.35 2.95 1r7fA29 LEU 23 HB2 0.02 0.20 0.17 -0.04 1.64 1.98 1r7fA29 LEU 23 HB3 -0.09 0.02 -0.02 -0.04 1.64 1.51 1r7fA29 LEU 23 HG -0.25 -0.02 0.03 -0.04 1.64 1.35 1r7fA29 LEU 23 HD13 0.36 0.00 -0.02 -0.04 0.93 1.23 1r7fA29 LEU 23 HD23 -0.08 -0.01 -0.01 -0.04 0.89 0.76 1r7fA29 LYS 24 H -0.12 0.32 -0.24 -0.55 8.42 7.83 1r7fA29 LYS 24 HA -0.12 0.02 0.42 -0.75 4.32 3.88 1r7fA29 LYS 24 HB2 -0.05 0.17 0.23 -0.04 1.87 2.18 1r7fA29 LYS 24 HB3 -0.06 0.03 0.10 -0.04 1.79 1.82 1r7fA29 LYS 24 HG2 -0.05 -0.04 0.08 -0.04 1.46 1.40 1r7fA29 LYS 24 HG3 -0.03 -0.05 0.04 -0.04 1.46 1.38 1r7fA29 LYS 24 HD2 -0.05 0.01 -0.15 -0.04 1.69 1.45 1r7fA29 LYS 24 HD3 -0.06 0.03 0.06 -0.04 1.68 1.67 1r7fA29 LYS 24 HE2 -0.03 -0.06 -0.01 -0.04 2.99 2.85 1r7fA29 LYS 24 HE3 -0.03 0.05 -0.04 -0.04 2.99 2.92 1r7fA29 ALA 25 H -0.15 0.60 -0.15 -0.55 8.40 8.16 1r7fA29 ALA 25 HA -0.10 0.00 0.18 -0.75 4.34 3.66 1r7fA29 ALA 25 HB3 -0.10 -0.02 0.07 -0.04 1.41 1.32 1r7fA29 LYS 26 H -0.48 0.55 -0.29 -0.55 8.42 7.65 1r7fA29 LYS 26 HA -0.29 -0.05 0.34 -0.75 4.32 3.56 1r7fA29 LYS 26 HB2 -1.17 0.08 0.14 -0.04 1.87 0.88 1r7fA29 LYS 26 HB3 -0.73 0.11 0.14 -0.04 1.79 1.27 1r7fA29 LYS 26 HG2 -0.40 -0.03 -0.07 -0.04 1.46 0.92 1r7fA29 LYS 26 HG3 -0.28 -0.01 0.07 -0.04 1.46 1.20 1r7fA29 LYS 26 HD2 -0.50 -0.01 0.00 -0.04 1.69 1.14 1r7fA29 LYS 26 HD3 -0.70 -0.04 -0.02 -0.04 1.68 0.88 1r7fA29 LYS 26 HE2 0.13 -0.05 -0.01 -0.04 2.99 3.03 1r7fA29 LYS 26 HE3 -0.08 0.00 -0.00 -0.04 2.99 2.88 1r7fA29 LEU 27 H -0.26 0.34 -0.38 -0.55 8.37 7.52 1r7fA29 LEU 27 HA -0.13 -0.03 0.52 -0.75 4.35 3.96 1r7fA29 LEU 27 HB2 -0.16 0.15 0.24 -0.04 1.64 1.84 1r7fA29 LEU 27 HB3 -0.10 -0.03 0.04 -0.04 1.64 1.51 1r7fA29 LEU 27 HG -0.10 -0.03 0.06 -0.04 1.64 1.53 1r7fA29 LEU 27 HD13 -0.17 -0.03 -0.02 -0.04 0.93 0.67 1r7fA29 LEU 27 HD23 -0.07 -0.03 0.01 -0.04 0.89 0.76 1r7fA29 MET 28 H -0.12 0.68 0.06 -0.55 8.47 8.54 1r7fA29 MET 28 HA -0.07 0.06 0.54 -0.75 4.52 4.30 1r7fA29 MET 28 HB2 -0.04 0.00 0.05 -0.04 2.15 2.12 1r7fA29 MET 28 HB3 -0.05 0.10 -0.11 -0.04 2.03 1.92 1r7fA29 MET 28 HG2 -0.07 -0.06 -0.03 -0.04 2.63 2.42 1r7fA29 MET 28 HG3 -0.05 0.00 0.07 -0.04 2.56 2.54 1r7fA29 MET 28 HE3 -0.03 0.00 -0.01 -0.04 2.10 2.02 1r7fA29 PRO 29 HA -0.05 0.08 0.43 -0.51 4.44 4.39 1r7fA29 PRO 29 HB2 -0.03 -0.05 0.02 -0.04 2.28 2.18 1r7fA29 PRO 29 HB3 -0.04 0.04 0.10 -0.04 2.02 2.08 1r7fA29 PRO 29 HG2 -0.03 -0.02 -0.09 -0.04 2.03 1.85 1r7fA29 PRO 29 HG3 -0.04 0.04 0.02 -0.04 2.03 2.01 1r7fA29 PRO 29 HD2 -0.04 0.08 0.17 -0.04 3.68 3.84 1r7fA29 PRO 29 HD3 -0.06 0.27 0.10 -0.04 3.65 3.92 1r7fA29 GLN 30 H -0.02 0.10 0.07 -0.55 8.47 8.07 1r7fA29 GLN 30 HA -0.02 0.12 0.49 -0.75 4.36 4.20 1r7fA29 GLN 30 HB2 -0.02 -0.00 0.14 -0.04 2.15 2.22 1r7fA29 GLN 30 HB3 -0.01 -0.02 0.23 -0.04 2.02 2.18 1r7fA29 GLN 30 HG2 -0.01 -0.03 0.04 -0.04 2.40 2.36 1r7fA29 GLN 30 HG3 -0.01 0.01 -0.04 -0.04 2.39 2.30 1r7fA29 GLN 30 HE21 -0.01 0.01 -0.03 -0.04 6.97 6.89 1r7fA29 GLN 30 HE22 -0.01 -0.00 -0.02 -0.04 7.69 7.62 1r7fA29 LEU 31 H -0.02 0.56 0.02 -0.55 8.37 8.38 1r7fA29 LEU 31 HA -0.01 0.18 0.61 -0.75 4.35 4.37 1r7fA29 LEU 31 HB2 -0.02 -0.02 -0.35 -0.04 1.64 1.21 1r7fA29 LEU 31 HB3 -0.02 0.02 -0.01 -0.04 1.64 1.59 1r7fA29 LEU 31 HG -0.01 -0.01 0.03 -0.04 1.64 1.61 1r7fA29 LEU 31 HD13 -0.01 0.04 -0.11 -0.04 0.93 0.80 1r7fA29 LEU 31 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.81