============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 4 0.840 4.959 -4.839 -4.642 -99.200 -91.000 PHE 13 1.000 1.785 -2.057 3.665 -99.200 -91.000 HIS 17 0.900 -5.947 -8.814 -4.014 -99.200 -91.000 HIS 22 0.900 -1.702 2.409 2.564 -99.200 -91.000 TYR 23 0.840 -0.397 2.009 -3.664 -99.200 -91.000 HIS 26 0.900 -1.641 5.733 -1.232 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvfA12 MET 1 HA -0.01 -0.10 0.19 -0.75 4.52 3.85 2kvfA12 MET 1 HB2 -0.01 -0.00 0.13 -0.04 2.15 2.23 2kvfA12 MET 1 HB3 -0.01 -0.01 0.05 -0.04 2.03 2.03 2kvfA12 MET 1 HG2 -0.00 -0.01 0.03 -0.04 2.63 2.60 2kvfA12 MET 1 HG3 -0.00 -0.02 0.05 -0.04 2.56 2.55 2kvfA12 MET 1 HE3 -0.00 -0.00 0.02 -0.04 2.10 2.08 2kvfA12 ARG 2 H -0.01 0.08 -0.02 -0.55 8.46 7.96 2kvfA12 ARG 2 HA -0.06 0.20 0.85 -0.75 4.34 4.58 2kvfA12 ARG 2 HB2 -0.09 -0.05 0.19 -0.04 1.90 1.91 2kvfA12 ARG 2 HB3 -0.06 0.05 0.05 -0.04 1.80 1.79 2kvfA12 ARG 2 HG2 -0.02 0.09 -0.22 -0.04 1.67 1.48 2kvfA12 ARG 2 HG3 -0.01 -0.05 0.09 -0.04 1.67 1.66 2kvfA12 ARG 2 HD2 -0.00 -0.06 0.03 -0.04 3.22 3.14 2kvfA12 ARG 2 HD3 -0.03 0.01 0.01 -0.04 3.22 3.16 2kvfA12 PRO 3 HA 0.03 -0.00 0.51 -0.51 4.44 4.47 2kvfA12 PRO 3 HB2 0.01 0.08 0.03 -0.04 2.28 2.36 2kvfA12 PRO 3 HB3 0.01 -0.04 0.08 -0.04 2.02 2.04 2kvfA12 PRO 3 HG2 -0.03 0.05 -0.02 -0.04 2.03 1.99 2kvfA12 PRO 3 HG3 -0.01 0.03 -0.00 -0.04 2.03 2.00 2kvfA12 PRO 3 HD2 -0.05 0.18 0.06 -0.04 3.68 3.83 2kvfA12 PRO 3 HD3 -0.02 0.06 -0.23 -0.04 3.65 3.43 2kvfA12 TYR 4 H 0.16 0.51 0.39 -0.55 8.29 8.80 2kvfA12 TYR 4 HA 0.04 0.23 0.86 -0.75 4.56 4.94 2kvfA12 TYR 4 HB2 0.07 -0.07 -0.08 -0.04 3.06 2.94 2kvfA12 TYR 4 HB3 0.13 -0.09 -0.00 -0.04 2.98 2.98 2kvfA12 TYR 4 HD2 0.04 -0.11 0.08 -0.04 7.15 7.12 2kvfA12 TYR 4 HE2 0.01 -0.00 0.02 -0.04 6.85 6.84 2kvfA12 SER 5 H 0.53 0.27 0.18 -0.55 8.46 8.89 2kvfA12 SER 5 HA 0.06 -0.10 0.45 -0.75 4.49 4.14 2kvfA12 SER 5 HB2 0.05 0.05 0.13 -0.04 3.95 4.13 2kvfA12 SER 5 HB3 -0.00 0.02 0.27 -0.04 3.93 4.18 2kvfA12 CYS 6 H 0.10 0.20 -0.11 -0.55 8.50 8.14 2kvfA12 CYS 6 HA 0.38 0.08 0.45 -0.75 4.58 4.74 2kvfA12 CYS 6 HB2 0.21 0.09 -0.12 -0.04 2.97 3.11 2kvfA12 CYS 6 HB3 0.12 -0.40 -0.00 -0.04 2.97 2.64 2kvfA12 SER 7 H 0.35 0.21 0.20 -0.55 8.46 8.68 2kvfA12 SER 7 HA 0.09 0.20 0.70 -0.75 4.49 4.72 2kvfA12 SER 7 HB2 0.16 0.05 0.08 -0.04 3.95 4.20 2kvfA12 SER 7 HB3 0.22 -0.00 0.10 -0.04 3.93 4.21 2kvfA12 VAL 8 H -0.00 -0.26 -0.38 -0.55 8.24 7.05 2kvfA12 VAL 8 HA -0.15 0.27 0.84 -0.75 4.13 4.34 2kvfA12 VAL 8 HB -0.78 -0.09 -0.01 -0.04 2.12 1.20 2kvfA12 VAL 8 HG13 -0.82 0.03 -0.02 -0.04 0.97 0.12 2kvfA12 VAL 8 HG23 -0.26 0.01 -0.24 -0.04 0.95 0.42 2kvfA12 CYS 9 H -0.01 -0.30 0.00 -0.55 8.50 7.64 2kvfA12 CYS 9 HA -0.03 0.28 0.90 -0.75 4.58 4.97 2kvfA12 CYS 9 HB2 0.12 0.07 0.07 -0.04 2.97 3.19 2kvfA12 CYS 9 HB3 0.15 0.04 -0.10 -0.04 2.97 3.03 2kvfA12 GLY 10 H 0.03 -0.24 -0.07 -0.55 8.43 7.61 2kvfA12 GLY 10 HA2 0.01 0.10 0.44 -0.51 4.01 4.06 2kvfA12 GLY 10 HA3 0.00 0.16 0.58 -0.51 4.01 4.24 2kvfA12 LYS 11 H -0.03 0.30 0.28 -0.55 8.42 8.42 2kvfA12 LYS 11 HA -0.16 0.12 0.37 -0.75 4.32 3.90 2kvfA12 LYS 11 HB2 -0.01 0.07 -0.57 -0.04 1.87 1.32 2kvfA12 LYS 11 HB3 -0.57 -0.06 -0.04 -0.04 1.79 1.08 2kvfA12 LYS 11 HG2 -0.07 0.16 0.23 -0.04 1.46 1.73 2kvfA12 LYS 11 HG3 0.02 0.00 0.06 -0.04 1.46 1.50 2kvfA12 LYS 11 HD2 -0.71 0.13 0.21 -0.04 1.69 1.28 2kvfA12 LYS 11 HD3 -0.28 0.01 0.22 -0.04 1.68 1.59 2kvfA12 LYS 11 HE2 -0.01 0.03 0.06 -0.04 2.99 3.03 2kvfA12 LYS 11 HE3 -0.10 0.00 0.07 -0.04 2.99 2.92 2kvfA12 ARG 12 H -0.67 0.24 0.21 -0.55 8.46 7.69 2kvfA12 ARG 12 HA -0.27 0.27 1.16 -0.75 4.34 4.75 2kvfA12 ARG 12 HB2 -0.15 0.07 0.03 -0.04 1.90 1.81 2kvfA12 ARG 12 HB3 -0.25 -0.02 0.10 -0.04 1.80 1.59 2kvfA12 ARG 12 HG2 -0.09 0.03 -0.00 -0.04 1.67 1.56 2kvfA12 ARG 12 HG3 -0.08 0.02 -0.04 -0.04 1.67 1.53 2kvfA12 ARG 12 HD2 -0.26 -0.02 -0.20 -0.04 3.22 2.69 2kvfA12 ARG 12 HD3 -0.07 -0.18 -0.59 -0.04 3.22 2.33 2kvfA12 PHE 13 H -0.02 0.87 0.20 -0.55 8.34 8.83 2kvfA12 PHE 13 HA 0.03 0.11 0.60 -0.75 4.62 4.60 2kvfA12 PHE 13 HB2 0.06 -0.04 -0.26 -0.04 3.15 2.87 2kvfA12 PHE 13 HB3 0.04 -0.10 -0.06 -0.04 3.06 2.90 2kvfA12 PHE 13 HD2 0.01 -0.09 -0.16 -0.04 7.28 6.99 2kvfA12 PHE 13 HE2 -0.11 -0.03 -0.08 -0.04 7.38 7.11 2kvfA12 PHE 13 HZ -0.22 0.06 -0.06 -0.04 7.32 7.06 2kvfA12 SER 14 H 0.18 0.23 0.11 -0.55 8.46 8.43 2kvfA12 SER 14 HA 0.12 0.12 0.89 -0.75 4.49 4.85 2kvfA12 SER 14 HB2 0.07 0.00 0.10 -0.04 3.95 4.08 2kvfA12 SER 14 HB3 0.07 0.04 0.12 -0.04 3.93 4.11 2kvfA12 LEU 15 H 0.19 0.04 -0.40 -0.55 8.37 7.66 2kvfA12 LEU 15 HA 0.10 0.29 0.91 -0.75 4.35 4.90 2kvfA12 LEU 15 HB2 0.09 0.01 0.06 -0.04 1.64 1.76 2kvfA12 LEU 15 HB3 0.07 -0.30 0.15 -0.04 1.64 1.51 2kvfA12 LEU 15 HG 0.06 0.19 -0.06 -0.04 1.64 1.79 2kvfA12 LEU 15 HD13 0.04 0.02 -0.01 -0.04 0.93 0.94 2kvfA12 LEU 15 HD23 0.06 -0.01 0.05 -0.04 0.89 0.94 2kvfA12 LYS 16 H 0.13 0.35 0.00 -0.55 8.42 8.35 2kvfA12 LYS 16 HA -0.01 0.05 0.30 -0.75 4.32 3.90 2kvfA12 LYS 16 HB2 0.02 0.03 0.00 -0.04 1.87 1.88 2kvfA12 LYS 16 HB3 0.01 0.07 0.07 -0.04 1.79 1.89 2kvfA12 LYS 16 HG2 0.23 -0.01 0.06 -0.04 1.46 1.69 2kvfA12 LYS 16 HG3 0.13 0.01 0.09 -0.04 1.46 1.64 2kvfA12 LYS 16 HD2 0.12 0.01 0.02 -0.04 1.69 1.79 2kvfA12 LYS 16 HD3 0.37 0.01 0.01 -0.04 1.68 2.03 2kvfA12 LYS 16 HE2 0.09 -0.02 0.03 -0.04 2.99 3.06 2kvfA12 LYS 16 HE3 0.08 0.01 0.02 -0.04 2.99 3.06 2kvfA12 HIS 17 H 0.16 0.09 -0.35 -0.55 8.41 7.76 2kvfA12 HIS 17 HA -0.06 0.11 0.38 -0.75 4.63 4.31 2kvfA12 HIS 17 HB2 -0.01 -0.05 0.06 -0.04 3.26 3.22 2kvfA12 HIS 17 HB3 -0.03 0.07 -0.08 -0.04 3.20 3.12 2kvfA12 HIS 17 HD2 -0.01 -0.03 -0.01 -0.04 6.97 6.88 2kvfA12 HIS 17 HE1 -0.02 0.03 -0.02 -0.04 7.75 7.71 2kvfA12 GLN 18 H 0.06 0.05 -0.21 -0.55 8.47 7.83 2kvfA12 GLN 18 HA -0.03 0.09 0.36 -0.75 4.36 4.03 2kvfA12 GLN 18 HB2 0.02 -0.01 0.11 -0.04 2.15 2.23 2kvfA12 GLN 18 HB3 -0.02 -0.03 0.18 -0.04 2.02 2.11 2kvfA12 GLN 18 HG2 -0.07 0.04 -0.00 -0.04 2.40 2.32 2kvfA12 GLN 18 HG3 0.01 0.00 -0.01 -0.04 2.39 2.35 2kvfA12 GLN 18 HE21 -1.17 -0.01 -0.19 -0.04 6.97 5.55 2kvfA12 GLN 18 HE22 -0.23 0.04 -0.13 -0.04 7.69 7.34 2kvfA12 MET 19 H -0.13 0.49 -0.12 -0.55 8.47 8.16 2kvfA12 MET 19 HA -0.60 0.05 0.33 -0.75 4.52 3.54 2kvfA12 MET 19 HB2 -0.07 -0.06 -0.09 -0.04 2.15 1.88 2kvfA12 MET 19 HB3 -0.18 0.08 0.02 -0.04 2.03 1.90 2kvfA12 MET 19 HG2 0.05 0.01 -0.24 -0.04 2.63 2.40 2kvfA12 MET 19 HG3 -0.00 -0.04 -0.18 -0.04 2.56 2.30 2kvfA12 MET 19 HE3 -0.63 0.01 -0.03 -0.04 2.10 1.40 2kvfA12 GLU 20 H -0.20 0.77 -0.08 -0.55 8.60 8.54 2kvfA12 GLU 20 HA -0.39 -0.03 0.39 -0.75 4.29 3.50 2kvfA12 GLU 20 HB2 -0.32 -0.06 0.10 -0.04 2.09 1.77 2kvfA12 GLU 20 HB3 -0.25 0.10 0.25 -0.04 1.99 2.04 2kvfA12 GLU 20 HG2 -0.19 0.04 -0.22 -0.04 2.34 1.94 2kvfA12 GLU 20 HG3 -0.17 -0.05 -0.05 -0.04 2.34 2.02 2kvfA12 THR 21 H -0.09 0.61 -0.42 -0.55 8.28 7.83 2kvfA12 THR 21 HA -0.05 -0.00 0.48 -0.75 4.39 4.06 2kvfA12 THR 21 HB -0.04 0.13 0.20 -0.04 4.32 4.57 2kvfA12 THR 21 HG23 -0.03 -0.02 -0.07 -0.04 1.22 1.05 2kvfA12 HIS 22 H -0.02 0.34 -0.41 -0.55 8.41 7.77 2kvfA12 HIS 22 HA -0.14 0.06 0.49 -0.75 4.63 4.29 2kvfA12 HIS 22 HB2 -0.29 -0.04 0.06 -0.04 3.26 2.95 2kvfA12 HIS 22 HB3 -0.24 0.09 0.24 -0.04 3.20 3.25 2kvfA12 HIS 22 HD2 -0.05 -0.03 -0.35 -0.04 6.97 6.49 2kvfA12 HIS 22 HE1 0.09 0.04 -0.05 -0.04 7.75 7.79 2kvfA12 TYR 23 H 0.19 0.48 -0.16 -0.55 8.29 8.25 2kvfA12 TYR 23 HA -0.85 -0.00 0.39 -0.75 4.56 3.33 2kvfA12 TYR 23 HB2 -0.10 0.25 0.21 -0.04 3.06 3.38 2kvfA12 TYR 23 HB3 -0.05 -0.00 0.00 -0.04 2.98 2.88 2kvfA12 TYR 23 HD2 0.08 0.10 -0.02 -0.04 7.15 7.27 2kvfA12 TYR 23 HE2 0.08 -0.03 -0.04 -0.04 6.85 6.82 2kvfA12 ARG 24 H -0.07 0.33 -0.32 -0.55 8.46 7.84 2kvfA12 ARG 24 HA -0.06 0.07 0.32 -0.75 4.34 3.92 2kvfA12 ARG 24 HB2 -0.09 0.25 0.04 -0.04 1.90 2.05 2kvfA12 ARG 24 HB3 -0.07 -0.05 0.08 -0.04 1.80 1.72 2kvfA12 ARG 24 HG2 -0.03 -0.03 0.08 -0.04 1.67 1.65 2kvfA12 ARG 24 HG3 -0.04 0.03 0.09 -0.04 1.67 1.70 2kvfA12 ARG 24 HD2 -0.03 -0.01 0.07 -0.04 3.22 3.20 2kvfA12 ARG 24 HD3 -0.03 -0.03 0.04 -0.04 3.22 3.16 2kvfA12 VAL 25 H -0.47 0.20 -1.70 -0.55 8.24 5.71 2kvfA12 VAL 25 HA -0.17 0.06 0.62 -0.75 4.13 3.89 2kvfA12 VAL 25 HB -0.52 0.13 0.10 -0.04 2.12 1.78 2kvfA12 VAL 25 HG13 -0.68 -0.05 -0.10 -0.04 0.97 0.10 2kvfA12 VAL 25 HG23 -0.15 -0.04 0.05 -0.04 0.95 0.78 2kvfA12 HIS 26 H -0.28 1.04 0.09 -0.55 8.41 8.72 2kvfA12 HIS 26 HA -0.11 0.11 0.78 -0.75 4.63 4.65 2kvfA12 HIS 26 HB2 -0.11 0.04 0.14 -0.04 3.26 3.29 2kvfA12 HIS 26 HB3 -0.12 -0.05 0.04 -0.04 3.20 3.02 2kvfA12 HIS 26 HD2 -0.15 0.17 -0.28 -0.04 6.97 6.66 2kvfA12 HIS 26 HE1 -0.52 -0.20 -0.09 -0.04 7.75 6.90 2kvfA12 THR 27 H 0.00 0.22 -0.01 -0.55 8.28 7.94 2kvfA12 THR 27 HA 0.00 0.05 0.37 -0.75 4.39 4.05 2kvfA12 THR 27 HB 0.01 0.16 0.07 -0.04 4.32 4.52 2kvfA12 THR 27 HG23 0.04 -0.01 -0.18 -0.04 1.22 1.03 2kvfA12 GLY 28 H -0.00 0.21 0.02 -0.55 8.43 8.11 2kvfA12 GLY 28 HA2 -0.00 0.10 0.30 -0.51 4.01 3.90 2kvfA12 GLY 28 HA3 -0.01 0.12 0.19 -0.51 4.01 3.80