============================================================================= 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 -21.047 -5.971 2.232 -99.200 -91.000 TRP6 4 1.020 -18.949 -6.953 2.860 -99.200 -91.000 TRP 9 1.040 -9.185 -1.277 -2.606 -99.200 -91.000 TRP6 9 1.020 -9.541 0.838 -3.679 -99.200 -91.000 TRP 11 1.040 -9.004 0.608 6.318 -99.200 -91.000 TRP6 11 1.020 -7.125 1.128 7.710 -99.200 -91.000 PHE 19 1.000 4.200 -0.536 8.346 -99.200 -91.000 TRP 22 1.040 8.606 1.152 5.784 -99.200 -91.000 TRP6 22 1.020 10.159 -0.486 6.595 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r7fA35 SER 1 HA 0.01 -0.08 0.21 -0.75 4.49 3.88 1r7fA35 SER 1 HB2 -0.01 -0.03 0.01 -0.04 3.95 3.88 1r7fA35 SER 1 HB3 0.00 -0.04 -0.02 -0.04 3.93 3.83 1r7fA35 GLY 2 H 0.02 0.05 0.09 -0.55 8.43 8.05 1r7fA35 GLY 2 HA2 0.04 -0.03 0.33 -0.51 4.01 3.84 1r7fA35 GLY 2 HA3 0.03 0.03 0.52 -0.51 4.01 4.09 1r7fA35 SER 3 H 0.08 0.00 0.19 -0.55 8.46 8.18 1r7fA35 SER 3 HA 0.11 0.25 0.89 -0.75 4.49 4.99 1r7fA35 SER 3 HB2 0.12 -0.12 0.17 -0.04 3.95 4.08 1r7fA35 SER 3 HB3 0.13 0.02 0.02 -0.04 3.93 4.07 1r7fA35 TRP 4 H 0.21 0.06 0.25 -0.55 7.97 7.94 1r7fA35 TRP 4 HA 0.02 0.24 0.60 -0.75 4.62 4.73 1r7fA35 TRP 4 HB2 0.01 0.01 -0.36 -0.04 3.23 2.85 1r7fA35 TRP 4 HB3 0.03 -0.03 -0.06 -0.04 3.23 3.12 1r7fA35 TRP 4 HD1 0.01 0.22 0.08 -0.04 7.22 7.49 1r7fA35 TRP 4 HE1 0.01 0.03 0.04 -0.04 10.20 10.23 1r7fA35 TRP 4 HE3 0.04 -0.01 0.03 -0.04 7.59 7.61 1r7fA35 TRP 4 HZ2 0.02 0.03 0.02 -0.04 7.44 7.47 1r7fA35 TRP 4 HZ3 0.05 0.02 0.03 -0.04 7.13 7.19 1r7fA35 TRP 4 HH2 0.03 0.02 0.02 -0.04 7.19 7.22 1r7fA35 LEU 5 H 0.06 0.24 0.10 -0.55 8.37 8.22 1r7fA35 LEU 5 HA 0.04 0.08 0.51 -0.75 4.35 4.22 1r7fA35 LEU 5 HB2 0.14 0.06 0.22 -0.04 1.64 2.02 1r7fA35 LEU 5 HB3 0.16 -0.06 0.23 -0.04 1.64 1.92 1r7fA35 LEU 5 HG -0.24 0.03 0.02 -0.04 1.64 1.41 1r7fA35 LEU 5 HD13 -0.84 0.02 0.06 -0.04 0.93 0.13 1r7fA35 LEU 5 HD23 -0.04 0.01 0.04 -0.04 0.89 0.85 1r7fA35 ARG 6 H 0.17 0.68 0.23 -0.55 8.46 8.99 1r7fA35 ARG 6 HA 0.21 0.13 0.47 -0.75 4.34 4.40 1r7fA35 ARG 6 HB2 0.14 0.03 0.22 -0.04 1.90 2.25 1r7fA35 ARG 6 HB3 0.14 0.04 0.03 -0.04 1.80 1.97 1r7fA35 ARG 6 HG2 0.17 -0.06 -0.07 -0.04 1.67 1.67 1r7fA35 ARG 6 HG3 0.10 0.03 0.05 -0.04 1.67 1.81 1r7fA35 ARG 6 HD2 0.06 -0.00 0.05 -0.04 3.22 3.29 1r7fA35 ARG 6 HD3 0.07 0.01 -0.00 -0.04 3.22 3.25 1r7fA35 ASP 7 H 0.16 0.16 0.04 -0.55 8.40 8.20 1r7fA35 ASP 7 HA 0.24 0.10 0.50 -0.75 4.63 4.72 1r7fA35 ASP 7 HB2 0.14 0.05 0.08 -0.04 2.71 2.94 1r7fA35 ASP 7 HB3 0.12 0.04 0.12 -0.04 2.70 2.94 1r7fA35 ILE 8 H 0.23 0.08 -0.54 -0.55 8.25 7.47 1r7fA35 ILE 8 HA 0.52 0.06 0.32 -0.75 4.18 4.32 1r7fA35 ILE 8 HB 0.21 -0.11 0.11 -0.04 1.89 2.06 1r7fA35 ILE 8 HG12 0.20 -0.01 0.05 -0.04 1.49 1.70 1r7fA35 ILE 8 HG13 0.19 0.03 0.04 -0.04 1.21 1.43 1r7fA35 ILE 8 HG23 0.31 -0.01 -0.07 -0.04 0.93 1.13 1r7fA35 ILE 8 HD13 0.41 0.01 -0.01 -0.04 0.88 1.25 1r7fA35 TRP 9 H 0.44 0.26 -0.42 -0.55 7.97 7.70 1r7fA35 TRP 9 HA -0.00 0.11 0.54 -0.75 4.62 4.51 1r7fA35 TRP 9 HB2 0.05 0.03 0.07 -0.04 3.23 3.33 1r7fA35 TRP 9 HB3 0.07 0.12 0.15 -0.04 3.23 3.52 1r7fA35 TRP 9 HD1 -0.01 0.01 0.01 -0.04 7.22 7.19 1r7fA35 TRP 9 HE1 -0.02 0.02 -0.02 -0.04 10.20 10.14 1r7fA35 TRP 9 HE3 0.05 0.01 0.02 -0.04 7.59 7.62 1r7fA35 TRP 9 HZ2 -0.00 0.02 -0.02 -0.04 7.44 7.40 1r7fA35 TRP 9 HZ3 0.03 -0.00 -0.00 -0.04 7.13 7.11 1r7fA35 TRP 9 HH2 0.01 0.02 -0.01 -0.04 7.19 7.16 1r7fA35 ASP 10 H 0.37 0.17 -0.08 -0.55 8.40 8.32 1r7fA35 ASP 10 HA -1.01 0.06 0.42 -0.75 4.63 3.34 1r7fA35 ASP 10 HB2 0.33 0.03 0.16 -0.04 2.71 3.19 1r7fA35 ASP 10 HB3 0.14 0.03 0.19 -0.04 2.70 3.02 1r7fA35 TRP 11 H 0.20 0.79 -0.09 -0.55 7.97 8.32 1r7fA35 TRP 11 HA -0.08 0.04 0.38 -0.75 4.62 4.20 1r7fA35 TRP 11 HB2 -0.03 -0.02 0.05 -0.04 3.23 3.18 1r7fA35 TRP 11 HB3 -0.01 0.17 0.07 -0.04 3.23 3.41 1r7fA35 TRP 11 HD1 0.01 -0.07 0.16 -0.04 7.22 7.28 1r7fA35 TRP 11 HE1 -0.01 -0.02 -0.00 -0.04 10.20 10.14 1r7fA35 TRP 11 HE3 -0.04 -0.02 -0.01 -0.04 7.59 7.48 1r7fA35 TRP 11 HZ2 -0.03 0.01 -0.03 -0.04 7.44 7.35 1r7fA35 TRP 11 HZ3 -0.03 0.01 -0.01 -0.04 7.13 7.06 1r7fA35 TRP 11 HH2 -0.04 0.02 -0.02 -0.04 7.19 7.11 1r7fA35 ILE 12 H -0.64 0.31 -0.40 -0.55 8.25 6.97 1r7fA35 ILE 12 HA -1.47 0.05 0.49 -0.75 4.18 2.50 1r7fA35 ILE 12 HB -0.49 0.13 0.23 -0.04 1.89 1.72 1r7fA35 ILE 12 HG12 -1.12 0.07 0.07 -0.04 1.49 0.46 1r7fA35 ILE 12 HG13 -0.26 -0.02 0.04 -0.04 1.21 0.94 1r7fA35 ILE 12 HG23 -0.34 -0.02 -0.08 -0.04 0.93 0.45 1r7fA35 ILE 12 HD13 -0.96 -0.01 -0.01 -0.04 0.88 -0.13 1r7fA35 CYS 13 H -0.67 0.54 -0.14 -0.55 8.50 7.67 1r7fA35 CYS 13 HA -0.38 -0.00 0.43 -0.75 4.58 3.87 1r7fA35 CYS 13 HB2 -1.28 0.16 0.18 -0.04 2.97 1.99 1r7fA35 CYS 13 HB3 -0.65 0.08 0.09 -0.04 2.97 2.45 1r7fA35 GLU 14 H -0.33 0.32 -0.58 -0.55 8.60 7.46 1r7fA35 GLU 14 HA -0.11 0.10 0.75 -0.75 4.29 4.28 1r7fA35 GLU 14 HB2 -0.09 0.02 0.04 -0.04 2.09 2.02 1r7fA35 GLU 14 HB3 -0.03 0.12 0.08 -0.04 1.99 2.12 1r7fA35 GLU 14 HG2 0.03 0.00 -0.01 -0.04 2.34 2.32 1r7fA35 GLU 14 HG3 -0.02 -0.04 0.15 -0.04 2.34 2.39 1r7fA35 VAL 15 H -0.35 0.29 -0.15 -0.55 8.24 7.48 1r7fA35 VAL 15 HA -0.02 0.14 0.79 -0.75 4.13 4.29 1r7fA35 VAL 15 HB -0.25 0.10 0.09 -0.04 2.12 2.02 1r7fA35 VAL 15 HG13 -1.00 0.02 0.00 -0.04 0.97 -0.04 1r7fA35 VAL 15 HG23 0.12 -0.01 0.10 -0.04 0.95 1.11 1r7fA35 LEU 16 H -0.19 0.18 -0.16 -0.55 8.37 7.65 1r7fA35 LEU 16 HA -0.04 0.19 0.83 -0.75 4.35 4.58 1r7fA35 LEU 16 HB2 -0.24 0.17 0.07 -0.04 1.64 1.60 1r7fA35 LEU 16 HB3 -0.13 -0.01 0.03 -0.04 1.64 1.49 1r7fA35 LEU 16 HG -0.03 -0.04 -0.01 -0.04 1.64 1.52 1r7fA35 LEU 16 HD13 -0.14 0.01 -0.00 -0.04 0.93 0.76 1r7fA35 LEU 16 HD23 -0.08 -0.00 -0.04 -0.04 0.89 0.72 1r7fA35 SER 17 H -0.07 0.21 -0.03 -0.55 8.46 8.02 1r7fA35 SER 17 HA -0.02 0.09 0.37 -0.75 4.49 4.17 1r7fA35 SER 17 HB2 -0.04 0.08 0.18 -0.04 3.95 4.13 1r7fA35 SER 17 HB3 -0.01 0.02 -0.00 -0.04 3.93 3.89 1r7fA35 ASP 18 H 0.05 0.21 -0.22 -0.55 8.40 7.89 1r7fA35 ASP 18 HA 0.09 0.04 0.37 -0.75 4.63 4.38 1r7fA35 ASP 18 HB2 0.10 0.02 0.05 -0.04 2.71 2.84 1r7fA35 ASP 18 HB3 0.07 0.06 0.09 -0.04 2.70 2.87 1r7fA35 PHE 19 H 0.26 0.13 -0.71 -0.55 8.34 7.47 1r7fA35 PHE 19 HA 0.55 0.06 0.53 -0.75 4.62 5.01 1r7fA35 PHE 19 HB2 0.09 0.08 0.08 -0.04 3.15 3.36 1r7fA35 PHE 19 HB3 0.09 0.06 0.04 -0.04 3.06 3.21 1r7fA35 PHE 19 HD2 0.17 -0.00 0.02 -0.04 7.28 7.42 1r7fA35 PHE 19 HE2 0.14 -0.01 0.02 -0.04 7.38 7.49 1r7fA35 PHE 19 HZ 0.06 -0.01 0.02 -0.04 7.32 7.35 1r7fA35 LYS 20 H 0.08 0.42 -0.29 -0.55 8.42 8.08 1r7fA35 LYS 20 HA -0.24 0.13 0.82 -0.75 4.32 4.28 1r7fA35 LYS 20 HB2 0.00 0.16 0.03 -0.04 1.87 2.01 1r7fA35 LYS 20 HB3 -0.05 -0.02 0.05 -0.04 1.79 1.73 1r7fA35 LYS 20 HG2 -0.11 -0.04 0.14 -0.04 1.46 1.41 1r7fA35 LYS 20 HG3 -0.08 0.02 0.07 -0.04 1.46 1.43 1r7fA35 LYS 20 HD2 -0.03 -0.00 -0.05 -0.04 1.69 1.57 1r7fA35 LYS 20 HD3 -0.04 -0.02 -0.00 -0.04 1.68 1.57 1r7fA35 LYS 20 HE2 -0.05 -0.01 0.01 -0.04 2.99 2.91 1r7fA35 LYS 20 HE3 -0.03 0.01 -0.00 -0.04 2.99 2.93 1r7fA35 THR 21 H -0.05 0.25 -0.17 -0.55 8.28 7.76 1r7fA35 THR 21 HA -0.09 0.16 0.80 -0.75 4.39 4.50 1r7fA35 THR 21 HB 0.05 0.05 0.15 -0.04 4.32 4.53 1r7fA35 THR 21 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.14 1r7fA35 TRP 22 H 0.07 0.29 0.04 -0.55 7.97 7.82 1r7fA35 TRP 22 HA -0.05 0.07 0.41 -0.75 4.62 4.28 1r7fA35 TRP 22 HB2 -0.10 0.02 0.07 -0.04 3.23 3.19 1r7fA35 TRP 22 HB3 -0.11 0.07 0.15 -0.04 3.23 3.30 1r7fA35 TRP 22 HD1 -0.25 0.33 0.25 -0.04 7.22 7.51 1r7fA35 TRP 22 HE1 -1.03 0.03 0.17 -0.04 10.20 9.33 1r7fA35 TRP 22 HE3 -0.09 -0.03 -0.36 -0.04 7.59 7.07 1r7fA35 TRP 22 HZ2 -0.21 0.01 0.03 -0.04 7.44 7.23 1r7fA35 TRP 22 HZ3 -0.06 0.02 -0.08 -0.04 7.13 6.96 1r7fA35 TRP 22 HH2 -0.06 -0.00 -0.02 -0.04 7.19 7.07 1r7fA35 LEU 23 H -1.16 0.11 -0.54 -0.55 8.37 6.22 1r7fA35 LEU 23 HA -0.77 0.09 0.38 -0.75 4.35 3.30 1r7fA35 LEU 23 HB2 -0.86 0.02 -0.01 -0.04 1.64 0.74 1r7fA35 LEU 23 HB3 -0.53 0.04 -0.04 -0.04 1.64 1.07 1r7fA35 LEU 23 HG -3.51 -0.04 -0.03 -0.04 1.64 -1.97 1r7fA35 LEU 23 HD13 -0.83 0.06 0.09 -0.04 0.93 0.20 1r7fA35 LEU 23 HD23 -0.38 -0.00 0.03 -0.04 0.89 0.49 1r7fA35 LYS 24 H -0.28 0.17 -0.30 -0.55 8.42 7.45 1r7fA35 LYS 24 HA -0.11 0.08 0.52 -0.75 4.32 4.05 1r7fA35 LYS 24 HB2 -0.14 0.05 0.14 -0.04 1.87 1.88 1r7fA35 LYS 24 HB3 -0.09 0.06 0.12 -0.04 1.79 1.84 1r7fA35 LYS 24 HG2 -0.07 -0.00 0.08 -0.04 1.46 1.43 1r7fA35 LYS 24 HG3 -0.06 -0.02 0.04 -0.04 1.46 1.37 1r7fA35 LYS 24 HD2 -0.04 0.02 -0.18 -0.04 1.69 1.45 1r7fA35 LYS 24 HD3 -0.04 0.02 -0.09 -0.04 1.68 1.52 1r7fA35 LYS 24 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.89 1r7fA35 LYS 24 HE3 -0.04 -0.01 -0.00 -0.04 2.99 2.90 1r7fA35 ALA 25 H -0.06 0.58 -0.03 -0.55 8.40 8.34 1r7fA35 ALA 25 HA -0.00 0.03 0.40 -0.75 4.34 4.01 1r7fA35 ALA 25 HB3 0.04 -0.02 0.07 -0.04 1.41 1.45 1r7fA35 LYS 26 H 0.04 0.40 -0.27 -0.55 8.42 8.04 1r7fA35 LYS 26 HA 0.05 0.05 0.53 -0.75 4.32 4.19 1r7fA35 LYS 26 HB2 0.19 -0.06 0.09 -0.04 1.87 2.05 1r7fA35 LYS 26 HB3 0.18 0.03 -0.00 -0.04 1.79 1.96 1r7fA35 LYS 26 HG2 0.15 -0.06 -0.05 -0.04 1.46 1.46 1r7fA35 LYS 26 HG3 0.08 0.06 -0.02 -0.04 1.46 1.54 1r7fA35 LYS 26 HD2 0.07 -0.03 -0.00 -0.04 1.69 1.69 1r7fA35 LYS 26 HD3 0.05 -0.06 -0.00 -0.04 1.68 1.63 1r7fA35 LYS 26 HE2 0.03 -0.04 0.03 -0.04 2.99 2.98 1r7fA35 LYS 26 HE3 0.04 0.10 0.12 -0.04 2.99 3.21 1r7fA35 LEU 27 H -0.03 0.09 -0.54 -0.55 8.37 7.34 1r7fA35 LEU 27 HA -0.04 -0.01 0.36 -0.75 4.35 3.91 1r7fA35 LEU 27 HB2 -0.00 0.03 -0.59 -0.04 1.64 1.03 1r7fA35 LEU 27 HB3 -0.00 -0.02 0.26 -0.04 1.64 1.84 1r7fA35 LEU 27 HG -0.02 -0.04 -0.02 -0.04 1.64 1.52 1r7fA35 LEU 27 HD13 -0.03 0.01 0.03 -0.04 0.93 0.91 1r7fA35 LEU 27 HD23 -0.01 -0.03 -0.02 -0.04 0.89 0.80 1r7fA35 MET 28 H -0.06 0.23 0.12 -0.55 8.47 8.21 1r7fA35 MET 28 HA 0.03 0.18 0.74 -0.75 4.52 4.72 1r7fA35 MET 28 HB2 0.07 -0.03 0.00 -0.04 2.15 2.15 1r7fA35 MET 28 HB3 -0.04 -0.06 0.14 -0.04 2.03 2.02 1r7fA35 MET 28 HG2 0.05 0.13 -0.10 -0.04 2.63 2.67 1r7fA35 MET 28 HG3 0.08 0.02 0.02 -0.04 2.56 2.64 1r7fA35 MET 28 HE3 0.22 0.00 -0.04 -0.04 2.10 2.24 1r7fA35 PRO 29 HA -0.01 0.08 0.37 -0.51 4.44 4.38 1r7fA35 PRO 29 HB2 0.01 0.01 0.05 -0.04 2.28 2.31 1r7fA35 PRO 29 HB3 0.00 0.03 0.08 -0.04 2.02 2.10 1r7fA35 PRO 29 HG2 0.02 0.02 -0.10 -0.04 2.03 1.93 1r7fA35 PRO 29 HG3 0.01 0.05 0.04 -0.04 2.03 2.09 1r7fA35 PRO 29 HD2 0.03 0.04 0.17 -0.04 3.68 3.88 1r7fA35 PRO 29 HD3 0.02 0.33 0.22 -0.04 3.65 4.17 1r7fA35 GLN 30 H 0.00 0.10 0.09 -0.55 8.47 8.12 1r7fA35 GLN 30 HA 0.00 0.02 0.43 -0.75 4.36 4.06 1r7fA35 GLN 30 HB2 0.00 -0.01 0.17 -0.04 2.15 2.26 1r7fA35 GLN 30 HB3 0.01 0.02 0.17 -0.04 2.02 2.17 1r7fA35 GLN 30 HG2 0.01 -0.00 -0.02 -0.04 2.40 2.34 1r7fA35 GLN 30 HG3 0.00 0.00 0.03 -0.04 2.39 2.39 1r7fA35 GLN 30 HE21 0.01 0.02 -0.07 -0.04 6.97 6.89 1r7fA35 GLN 30 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.63 1r7fA35 LEU 31 H 0.02 0.16 0.13 -0.55 8.37 8.14 1r7fA35 LEU 31 HA 0.02 0.20 0.64 -0.75 4.35 4.47 1r7fA35 LEU 31 HB2 0.05 0.10 -0.02 -0.04 1.64 1.72 1r7fA35 LEU 31 HB3 0.04 -0.03 0.03 -0.04 1.64 1.64 1r7fA35 LEU 31 HG 0.02 0.13 -0.44 -0.04 1.64 1.31 1r7fA35 LEU 31 HD13 0.04 0.03 -0.14 -0.04 0.93 0.82 1r7fA35 LEU 31 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.84