============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 4 1.000 -0.137 -6.434 6.496 -99.200 -91.000 PHE 16 1.000 -2.015 3.167 6.247 -99.200 -91.000 HIS 22 0.900 -3.420 1.827 -3.197 -99.200 -91.000 HIS 26 0.900 -7.254 2.605 -5.300 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvhA9 GLU 29 HA -0.01 -0.05 0.19 -0.75 4.29 3.67 2kvhA9 GLU 29 HB2 0.00 -0.03 0.04 -0.04 2.09 2.07 2kvhA9 GLU 29 HB3 -0.02 -0.01 -0.03 -0.04 1.99 1.89 2kvhA9 GLU 29 HG2 0.01 -0.01 0.03 -0.04 2.34 2.33 2kvhA9 GLU 29 HG3 0.00 -0.01 0.04 -0.04 2.34 2.34 2kvhA9 LYS 30 H -0.10 0.25 0.13 -0.55 8.42 8.14 2kvhA9 LYS 30 HA -0.13 0.16 0.92 -0.75 4.32 4.52 2kvhA9 LYS 30 HB2 -0.34 -0.04 0.04 -0.04 1.87 1.49 2kvhA9 LYS 30 HB3 -0.25 0.04 0.07 -0.04 1.79 1.62 2kvhA9 LYS 30 HG2 -0.09 -0.03 -0.03 -0.04 1.46 1.26 2kvhA9 LYS 30 HG3 -0.08 0.19 -0.45 -0.04 1.46 1.08 2kvhA9 LYS 30 HD2 -0.04 -0.01 -0.11 -0.04 1.69 1.49 2kvhA9 LYS 30 HD3 -0.07 -0.02 -0.09 -0.04 1.68 1.46 2kvhA9 LYS 30 HE2 -0.09 0.03 -0.02 -0.04 2.99 2.87 2kvhA9 LYS 30 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 2kvhA9 PRO 31 HA -0.10 0.11 0.51 -0.51 4.44 4.46 2kvhA9 PRO 31 HB2 -0.06 -0.00 -0.08 -0.04 2.28 2.10 2kvhA9 PRO 31 HB3 -0.05 -0.01 0.05 -0.04 2.02 1.97 2kvhA9 PRO 31 HG2 -0.10 0.01 0.06 -0.04 2.03 1.96 2kvhA9 PRO 31 HG3 -0.07 0.02 0.05 -0.04 2.03 1.99 2kvhA9 PRO 31 HD2 -0.15 0.08 0.24 -0.04 3.68 3.81 2kvhA9 PRO 31 HD3 -0.10 0.16 0.18 -0.04 3.65 3.85 2kvhA9 PHE 32 H 0.08 0.37 0.28 -0.55 8.34 8.52 2kvhA9 PHE 32 HA 0.03 0.16 0.97 -0.75 4.62 5.03 2kvhA9 PHE 32 HB2 0.07 -0.07 0.07 -0.04 3.15 3.18 2kvhA9 PHE 32 HB3 0.06 0.08 -0.02 -0.04 3.06 3.14 2kvhA9 PHE 32 HD2 0.04 -0.04 0.03 -0.04 7.28 7.27 2kvhA9 PHE 32 HE2 0.02 -0.03 0.00 -0.04 7.38 7.33 2kvhA9 PHE 32 HZ 0.01 -0.04 -0.01 -0.04 7.32 7.23 2kvhA9 SER 33 H 0.20 0.14 0.16 -0.55 8.46 8.41 2kvhA9 SER 33 HA 0.06 0.11 0.89 -0.75 4.49 4.79 2kvhA9 SER 33 HB2 0.03 0.01 0.14 -0.04 3.95 4.08 2kvhA9 SER 33 HB3 0.05 -0.07 0.08 -0.04 3.93 3.96 2kvhA9 CYS 34 H 0.01 0.38 0.27 -0.55 8.50 8.61 2kvhA9 CYS 34 HA 0.14 0.07 0.44 -0.75 4.58 4.47 2kvhA9 CYS 34 HB2 -0.12 0.02 0.04 -0.04 2.97 2.87 2kvhA9 CYS 34 HB3 -0.07 0.14 0.01 -0.04 2.97 3.01 2kvhA9 SER 35 H 0.18 0.08 0.12 -0.55 8.46 8.28 2kvhA9 SER 35 HA 0.07 0.17 0.61 -0.75 4.49 4.59 2kvhA9 SER 35 HB2 0.06 0.02 0.08 -0.04 3.95 4.07 2kvhA9 SER 35 HB3 0.10 -0.03 0.14 -0.04 3.93 4.11 2kvhA9 LEU 36 H 0.18 0.05 -0.04 -0.55 8.37 8.01 2kvhA9 LEU 36 HA 0.06 0.18 0.81 -0.75 4.35 4.65 2kvhA9 LEU 36 HB2 0.07 -0.01 -0.14 -0.04 1.64 1.52 2kvhA9 LEU 36 HB3 0.12 -0.00 0.18 -0.04 1.64 1.90 2kvhA9 LEU 36 HG 0.04 0.03 0.04 -0.04 1.64 1.71 2kvhA9 LEU 36 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.90 2kvhA9 LEU 36 HD23 0.07 0.00 -0.18 -0.04 0.89 0.73 2kvhA9 CYS 37 H 0.03 0.20 -0.12 -0.55 8.50 8.06 2kvhA9 CYS 37 HA 0.01 0.06 0.32 -0.75 4.58 4.22 2kvhA9 CYS 37 HB2 -0.13 -0.00 -0.08 -0.04 2.97 2.72 2kvhA9 CYS 37 HB3 0.07 0.16 0.43 -0.04 2.97 3.59 2kvhA9 PRO 38 HA -0.03 0.07 0.43 -0.51 4.44 4.40 2kvhA9 PRO 38 HB2 -0.03 0.03 0.20 -0.04 2.28 2.44 2kvhA9 PRO 38 HB3 -0.01 0.02 0.11 -0.04 2.02 2.09 2kvhA9 PRO 38 HG2 -0.03 0.05 0.12 -0.04 2.03 2.13 2kvhA9 PRO 38 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 2kvhA9 PRO 38 HD2 -0.02 0.15 0.14 -0.04 3.68 3.91 2kvhA9 PRO 38 HD3 -0.00 0.10 0.14 -0.04 3.65 3.85 2kvhA9 GLN 39 H -0.08 0.49 0.25 -0.55 8.47 8.58 2kvhA9 GLN 39 HA -0.08 0.11 0.69 -0.75 4.36 4.33 2kvhA9 GLN 39 HB2 -0.17 0.02 0.00 -0.04 2.15 1.96 2kvhA9 GLN 39 HB3 -0.22 0.03 -0.40 -0.04 2.02 1.39 2kvhA9 GLN 39 HG2 -0.31 -0.04 0.02 -0.04 2.40 2.03 2kvhA9 GLN 39 HG3 -0.28 -0.01 -0.34 -0.04 2.39 1.73 2kvhA9 GLN 39 HE21 -0.34 0.01 -0.10 -0.04 6.97 6.50 2kvhA9 GLN 39 HE22 -0.70 0.05 -0.08 -0.04 7.69 6.91 2kvhA9 ARG 40 H -0.05 0.21 0.16 -0.55 8.46 8.22 2kvhA9 ARG 40 HA 0.01 0.23 1.00 -0.75 4.34 4.82 2kvhA9 ARG 40 HB2 -0.00 0.03 -0.11 -0.04 1.90 1.77 2kvhA9 ARG 40 HB3 0.00 0.03 -0.10 -0.04 1.80 1.68 2kvhA9 ARG 40 HG2 -0.01 0.03 -0.09 -0.04 1.67 1.56 2kvhA9 ARG 40 HG3 -0.02 -0.08 -0.13 -0.04 1.67 1.39 2kvhA9 ARG 40 HD2 -0.03 -0.04 0.14 -0.04 3.22 3.26 2kvhA9 ARG 40 HD3 -0.01 0.02 -0.13 -0.04 3.22 3.06 2kvhA9 SER 41 H 0.06 0.56 0.25 -0.55 8.46 8.78 2kvhA9 SER 41 HA 0.02 0.16 0.79 -0.75 4.49 4.70 2kvhA9 SER 41 HB2 0.07 -0.03 -0.20 -0.04 3.95 3.75 2kvhA9 SER 41 HB3 0.02 -0.04 -0.14 -0.04 3.93 3.73 2kvhA9 ARG 42 H 0.03 0.06 0.16 -0.55 8.46 8.16 2kvhA9 ARG 42 HA 0.04 0.22 0.84 -0.75 4.34 4.69 2kvhA9 ARG 42 HB2 0.02 -0.06 0.12 -0.04 1.90 1.94 2kvhA9 ARG 42 HB3 0.03 0.03 -0.04 -0.04 1.80 1.78 2kvhA9 ARG 42 HG2 0.00 0.06 -0.02 -0.04 1.67 1.67 2kvhA9 ARG 42 HG3 0.00 0.01 -0.13 -0.04 1.67 1.51 2kvhA9 ARG 42 HD2 -0.00 0.04 -0.04 -0.04 3.22 3.17 2kvhA9 ARG 42 HD3 0.00 -0.01 -0.05 -0.04 3.22 3.12 2kvhA9 ASP 43 H 0.06 -0.02 0.15 -0.55 8.40 8.04 2kvhA9 ASP 43 HA 0.12 0.33 0.95 -0.75 4.63 5.28 2kvhA9 ASP 43 HB2 0.05 0.10 -0.03 -0.04 2.71 2.79 2kvhA9 ASP 43 HB3 0.05 -0.17 0.10 -0.04 2.70 2.64 2kvhA9 PHE 44 H 0.24 0.30 0.12 -0.55 8.34 8.45 2kvhA9 PHE 44 HA 0.04 0.10 0.29 -0.75 4.62 4.29 2kvhA9 PHE 44 HB2 0.02 0.08 0.13 -0.04 3.15 3.34 2kvhA9 PHE 44 HB3 0.01 0.01 0.01 -0.04 3.06 3.06 2kvhA9 PHE 44 HD2 0.00 0.01 -0.06 -0.04 7.28 7.19 2kvhA9 PHE 44 HE2 -0.02 0.04 -0.05 -0.04 7.38 7.31 2kvhA9 PHE 44 HZ -0.03 0.03 -0.04 -0.04 7.32 7.25 2kvhA9 SER 45 H 0.12 0.06 -0.44 -0.55 8.46 7.65 2kvhA9 SER 45 HA -0.02 0.09 0.36 -0.75 4.49 4.16 2kvhA9 SER 45 HB2 0.01 0.07 0.01 -0.04 3.95 4.00 2kvhA9 SER 45 HB3 0.04 0.05 0.08 -0.04 3.93 4.06 2kvhA9 ALA 46 H -0.00 0.16 -0.08 -0.55 8.40 7.94 2kvhA9 ALA 46 HA -0.03 0.09 0.50 -0.75 4.34 4.14 2kvhA9 ALA 46 HB3 -0.00 0.00 0.12 -0.04 1.41 1.49 2kvhA9 MET 47 H -0.07 0.36 -0.31 -0.55 8.47 7.91 2kvhA9 MET 47 HA -0.00 0.07 0.37 -0.75 4.52 4.20 2kvhA9 MET 47 HB2 0.04 -0.04 -0.13 -0.04 2.15 1.98 2kvhA9 MET 47 HB3 -0.33 0.04 -0.03 -0.04 2.03 1.67 2kvhA9 MET 47 HG2 0.05 -0.02 -0.06 -0.04 2.63 2.56 2kvhA9 MET 47 HG3 0.10 0.00 -0.08 -0.04 2.56 2.53 2kvhA9 MET 47 HE3 0.16 0.01 -0.33 -0.04 2.10 1.90 2kvhA9 THR 48 H -0.36 0.61 -0.27 -0.55 8.28 7.71 2kvhA9 THR 48 HA -0.46 0.04 0.48 -0.75 4.39 3.69 2kvhA9 THR 48 HB -0.19 -0.03 -0.02 -0.04 4.32 4.04 2kvhA9 THR 48 HG23 -0.69 -0.03 -0.02 -0.04 1.22 0.44 2kvhA9 LYS 49 H -0.12 0.39 -0.05 -0.55 8.42 8.08 2kvhA9 LYS 49 HA -0.06 0.02 0.34 -0.75 4.32 3.86 2kvhA9 LYS 49 HB2 -0.03 0.12 0.12 -0.04 1.87 2.03 2kvhA9 LYS 49 HB3 -0.02 0.01 -0.02 -0.04 1.79 1.72 2kvhA9 LYS 49 HG2 -0.05 -0.01 0.09 -0.04 1.46 1.45 2kvhA9 LYS 49 HG3 -0.03 -0.01 0.05 -0.04 1.46 1.43 2kvhA9 LYS 49 HD2 -0.02 0.02 -0.00 -0.04 1.69 1.65 2kvhA9 LYS 49 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.62 2kvhA9 LYS 49 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.93 2kvhA9 LYS 49 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.92 2kvhA9 HIS 50 H -0.02 0.28 -0.62 -0.55 8.41 7.51 2kvhA9 HIS 50 HA -0.11 0.04 0.27 -0.75 4.63 4.07 2kvhA9 HIS 50 HB2 -0.11 -0.02 0.00 -0.04 3.26 3.09 2kvhA9 HIS 50 HB3 -0.13 0.24 0.08 -0.04 3.20 3.35 2kvhA9 HIS 50 HD2 -0.08 0.00 -0.04 -0.04 6.97 6.80 2kvhA9 HIS 50 HE1 -1.93 0.03 -0.08 -0.04 7.75 5.73 2kvhA9 LEU 51 H -0.38 0.39 -0.19 -0.55 8.37 7.65 2kvhA9 LEU 51 HA -0.40 0.02 0.47 -0.75 4.35 3.68 2kvhA9 LEU 51 HB2 -0.20 0.13 0.20 -0.04 1.64 1.73 2kvhA9 LEU 51 HB3 -0.10 -0.04 0.05 -0.04 1.64 1.51 2kvhA9 LEU 51 HG -0.35 -0.04 0.06 -0.04 1.64 1.27 2kvhA9 LEU 51 HD13 -0.49 -0.06 0.12 -0.04 0.93 0.46 2kvhA9 LEU 51 HD23 -0.05 -0.02 0.02 -0.04 0.89 0.80 2kvhA9 ARG 52 H -0.11 0.45 -0.18 -0.55 8.46 8.08 2kvhA9 ARG 52 HA -0.01 0.02 0.49 -0.75 4.34 4.08 2kvhA9 ARG 52 HB2 -0.04 -0.05 0.06 -0.04 1.90 1.83 2kvhA9 ARG 52 HB3 -0.03 0.06 0.08 -0.04 1.80 1.86 2kvhA9 ARG 52 HG2 -0.01 0.02 0.11 -0.04 1.67 1.75 2kvhA9 ARG 52 HG3 -0.01 -0.04 0.06 -0.04 1.67 1.64 2kvhA9 ARG 52 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.12 2kvhA9 ARG 52 HD3 -0.01 0.00 -0.03 -0.04 3.22 3.15 2kvhA9 THR 53 H -0.01 0.45 -0.41 -0.55 8.28 7.75 2kvhA9 THR 53 HA 0.03 0.07 0.69 -0.75 4.39 4.42 2kvhA9 THR 53 HB 0.01 0.09 -0.07 -0.04 4.32 4.32 2kvhA9 THR 53 HG23 0.05 0.06 -0.15 -0.04 1.22 1.13 2kvhA9 HIS 54 H 0.08 0.24 -0.32 -0.55 8.41 7.88 2kvhA9 HIS 54 HA 0.14 -0.03 0.35 -0.75 4.63 4.34 2kvhA9 HIS 54 HB2 -0.02 0.35 0.24 -0.04 3.26 3.80 2kvhA9 HIS 54 HB3 0.02 -0.11 -0.02 -0.04 3.20 3.05 2kvhA9 HIS 54 HD2 -0.14 -0.04 0.09 -0.04 6.97 6.83 2kvhA9 HIS 54 HE1 0.12 0.23 0.11 -0.04 7.75 8.16 2kvhA9 GLY 55 H 0.12 0.11 -0.47 -0.55 8.43 7.64 2kvhA9 GLY 55 HA2 0.05 0.04 0.09 -0.51 4.01 3.68 2kvhA9 GLY 55 HA3 0.07 0.20 0.71 -0.51 4.01 4.47