============================================================================= 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 1.555 -3.337 7.809 -99.200 -91.000 PHE 16 1.000 -1.706 4.050 6.492 -99.200 -91.000 HIS 22 0.900 -2.584 1.855 -3.358 -99.200 -91.000 HIS 26 0.900 -6.698 1.871 -5.200 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvhA1 GLU 29 HA -0.05 -0.10 0.22 -0.75 4.29 3.61 2kvhA1 GLU 29 HB2 -0.07 -0.05 0.04 -0.04 2.09 1.97 2kvhA1 GLU 29 HB3 -0.11 0.13 -0.04 -0.04 1.99 1.93 2kvhA1 GLU 29 HG2 -0.05 -0.00 0.06 -0.04 2.34 2.30 2kvhA1 GLU 29 HG3 -0.04 -0.03 0.05 -0.04 2.34 2.28 2kvhA1 LYS 30 H -0.07 0.03 0.12 -0.55 8.42 7.95 2kvhA1 LYS 30 HA -0.05 0.14 0.72 -0.75 4.32 4.37 2kvhA1 LYS 30 HB2 -0.04 0.02 -0.02 -0.04 1.87 1.79 2kvhA1 LYS 30 HB3 -0.03 -0.03 0.08 -0.04 1.79 1.77 2kvhA1 LYS 30 HG2 -0.03 -0.02 0.03 -0.04 1.46 1.41 2kvhA1 LYS 30 HG3 -0.04 0.00 0.13 -0.04 1.46 1.51 2kvhA1 LYS 30 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 2kvhA1 LYS 30 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.61 2kvhA1 LYS 30 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.93 2kvhA1 LYS 30 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.95 2kvhA1 PRO 31 HA -0.11 0.06 0.27 -0.51 4.44 4.15 2kvhA1 PRO 31 HB2 0.02 0.03 -0.05 -0.04 2.28 2.23 2kvhA1 PRO 31 HB3 0.02 0.01 0.14 -0.04 2.02 2.15 2kvhA1 PRO 31 HG2 -0.00 0.02 0.03 -0.04 2.03 2.03 2kvhA1 PRO 31 HG3 -0.01 0.05 0.08 -0.04 2.03 2.10 2kvhA1 PRO 31 HD2 -0.03 0.08 0.14 -0.04 3.68 3.83 2kvhA1 PRO 31 HD3 -0.03 0.18 0.20 -0.04 3.65 3.95 2kvhA1 PHE 32 H 0.13 0.14 0.12 -0.55 8.34 8.18 2kvhA1 PHE 32 HA 0.04 0.21 0.86 -0.75 4.62 4.97 2kvhA1 PHE 32 HB2 0.05 0.03 0.18 -0.04 3.15 3.38 2kvhA1 PHE 32 HB3 0.08 -0.04 0.03 -0.04 3.06 3.09 2kvhA1 PHE 32 HD2 0.05 0.04 0.01 -0.04 7.28 7.34 2kvhA1 PHE 32 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.33 2kvhA1 PHE 32 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.24 2kvhA1 SER 33 H 0.12 0.24 0.09 -0.55 8.46 8.37 2kvhA1 SER 33 HA 0.10 0.09 0.90 -0.75 4.49 4.81 2kvhA1 SER 33 HB2 0.06 0.14 0.11 -0.04 3.95 4.22 2kvhA1 SER 33 HB3 0.05 -0.05 0.02 -0.04 3.93 3.90 2kvhA1 CYS 34 H 0.09 0.40 0.23 -0.55 8.50 8.67 2kvhA1 CYS 34 HA 0.15 0.07 0.50 -0.75 4.58 4.54 2kvhA1 CYS 34 HB2 0.21 -0.02 -0.04 -0.04 2.97 3.07 2kvhA1 CYS 34 HB3 0.14 0.17 -0.06 -0.04 2.97 3.19 2kvhA1 SER 35 H 0.15 0.06 0.07 -0.55 8.46 8.20 2kvhA1 SER 35 HA 0.08 0.19 0.69 -0.75 4.49 4.70 2kvhA1 SER 35 HB2 0.10 -0.09 0.19 -0.04 3.95 4.10 2kvhA1 SER 35 HB3 0.06 0.03 0.03 -0.04 3.93 4.01 2kvhA1 LEU 36 H 0.17 0.07 0.05 -0.55 8.37 8.12 2kvhA1 LEU 36 HA 0.08 0.19 0.88 -0.75 4.35 4.75 2kvhA1 LEU 36 HB2 0.05 -0.04 0.04 -0.04 1.64 1.65 2kvhA1 LEU 36 HB3 0.09 0.01 0.22 -0.04 1.64 1.92 2kvhA1 LEU 36 HG 0.04 0.02 0.02 -0.04 1.64 1.67 2kvhA1 LEU 36 HD13 -0.01 -0.00 0.00 -0.04 0.93 0.88 2kvhA1 LEU 36 HD23 0.06 0.00 -0.17 -0.04 0.89 0.74 2kvhA1 CYS 37 H 0.08 0.25 -0.18 -0.55 8.50 8.10 2kvhA1 CYS 37 HA 0.05 0.06 0.31 -0.75 4.58 4.24 2kvhA1 CYS 37 HB2 -0.07 -0.03 -0.09 -0.04 2.97 2.74 2kvhA1 CYS 37 HB3 0.14 0.16 0.41 -0.04 2.97 3.64 2kvhA1 PRO 38 HA 0.01 0.10 0.43 -0.51 4.44 4.46 2kvhA1 PRO 38 HB2 -0.01 0.02 0.22 -0.04 2.28 2.47 2kvhA1 PRO 38 HB3 0.00 0.02 0.11 -0.04 2.02 2.12 2kvhA1 PRO 38 HG2 -0.01 0.04 0.10 -0.04 2.03 2.11 2kvhA1 PRO 38 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 2kvhA1 PRO 38 HD2 -0.00 0.14 0.12 -0.04 3.68 3.89 2kvhA1 PRO 38 HD3 0.02 0.10 0.13 -0.04 3.65 3.86 2kvhA1 GLN 39 H -0.01 0.57 0.20 -0.55 8.47 8.69 2kvhA1 GLN 39 HA -0.04 0.15 0.72 -0.75 4.36 4.44 2kvhA1 GLN 39 HB2 -0.13 0.00 0.04 -0.04 2.15 2.02 2kvhA1 GLN 39 HB3 -0.16 0.00 -0.38 -0.04 2.02 1.44 2kvhA1 GLN 39 HG2 -0.12 -0.04 -0.18 -0.04 2.40 2.03 2kvhA1 GLN 39 HG3 -0.14 -0.01 -0.42 -0.04 2.39 1.79 2kvhA1 GLN 39 HE21 -1.11 0.05 -0.09 -0.04 6.97 5.78 2kvhA1 GLN 39 HE22 -0.38 -0.01 -0.12 -0.04 7.69 7.14 2kvhA1 ARG 40 H -0.02 0.23 0.17 -0.55 8.46 8.28 2kvhA1 ARG 40 HA 0.06 0.17 0.89 -0.75 4.34 4.70 2kvhA1 ARG 40 HB2 0.03 -0.04 -0.09 -0.04 1.90 1.76 2kvhA1 ARG 40 HB3 0.06 0.10 -0.06 -0.04 1.80 1.86 2kvhA1 ARG 40 HG2 0.03 0.16 -0.48 -0.04 1.67 1.33 2kvhA1 ARG 40 HG3 0.01 -0.09 -0.39 -0.04 1.67 1.16 2kvhA1 ARG 40 HD2 0.01 -0.02 -0.12 -0.04 3.22 3.06 2kvhA1 ARG 40 HD3 0.02 0.01 -0.17 -0.04 3.22 3.04 2kvhA1 SER 41 H 0.10 0.58 0.25 -0.55 8.46 8.85 2kvhA1 SER 41 HA 0.03 0.18 0.92 -0.75 4.49 4.87 2kvhA1 SER 41 HB2 0.02 -0.18 0.02 -0.04 3.95 3.77 2kvhA1 SER 41 HB3 0.03 0.08 -0.18 -0.04 3.93 3.82 2kvhA1 ARG 42 H 0.04 0.10 0.18 -0.55 8.46 8.22 2kvhA1 ARG 42 HA 0.09 0.22 0.78 -0.75 4.34 4.68 2kvhA1 ARG 42 HB2 0.03 -0.04 0.07 -0.04 1.90 1.93 2kvhA1 ARG 42 HB3 0.05 0.05 0.11 -0.04 1.80 1.96 2kvhA1 ARG 42 HG2 0.04 0.07 -0.12 -0.04 1.67 1.62 2kvhA1 ARG 42 HG3 0.03 -0.04 0.03 -0.04 1.67 1.65 2kvhA1 ARG 42 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 2kvhA1 ARG 42 HD3 0.03 0.01 0.01 -0.04 3.22 3.23 2kvhA1 ASP 43 H 0.04 0.02 0.08 -0.55 8.40 7.99 2kvhA1 ASP 43 HA 0.05 0.26 0.77 -0.75 4.63 4.96 2kvhA1 ASP 43 HB2 0.03 0.02 -0.09 -0.04 2.71 2.63 2kvhA1 ASP 43 HB3 0.03 -0.19 0.02 -0.04 2.70 2.53 2kvhA1 PHE 44 H 0.12 0.29 0.11 -0.55 8.34 8.31 2kvhA1 PHE 44 HA -0.09 0.08 0.31 -0.75 4.62 4.16 2kvhA1 PHE 44 HB2 -0.13 0.06 0.14 -0.04 3.15 3.17 2kvhA1 PHE 44 HB3 -0.07 0.03 -0.02 -0.04 3.06 2.96 2kvhA1 PHE 44 HD2 -0.13 -0.00 -0.05 -0.04 7.28 7.06 2kvhA1 PHE 44 HE2 -0.08 0.04 -0.04 -0.04 7.38 7.26 2kvhA1 PHE 44 HZ -0.06 0.04 -0.03 -0.04 7.32 7.23 2kvhA1 SER 45 H 0.07 0.05 -0.47 -0.55 8.46 7.56 2kvhA1 SER 45 HA -0.02 0.09 0.35 -0.75 4.49 4.15 2kvhA1 SER 45 HB2 0.01 0.07 0.07 -0.04 3.95 4.06 2kvhA1 SER 45 HB3 0.02 -0.05 0.07 -0.04 3.93 3.93 2kvhA1 ALA 46 H -0.02 0.17 -0.09 -0.55 8.40 7.92 2kvhA1 ALA 46 HA -0.04 0.10 0.53 -0.75 4.34 4.18 2kvhA1 ALA 46 HB3 -0.01 0.00 0.10 -0.04 1.41 1.46 2kvhA1 MET 47 H -0.09 0.42 -0.12 -0.55 8.47 8.14 2kvhA1 MET 47 HA -0.02 0.04 0.29 -0.75 4.52 4.07 2kvhA1 MET 47 HB2 -0.06 -0.06 -0.08 -0.04 2.15 1.91 2kvhA1 MET 47 HB3 -0.49 0.05 -0.01 -0.04 2.03 1.54 2kvhA1 MET 47 HG2 -0.11 -0.01 -0.04 -0.04 2.63 2.43 2kvhA1 MET 47 HG3 0.05 -0.00 -0.11 -0.04 2.56 2.46 2kvhA1 MET 47 HE3 0.13 0.06 -0.14 -0.04 2.10 2.10 2kvhA1 THR 48 H -0.34 0.60 -0.44 -0.55 8.28 7.56 2kvhA1 THR 48 HA -0.41 0.02 0.44 -0.75 4.39 3.69 2kvhA1 THR 48 HB -0.17 -0.04 0.01 -0.04 4.32 4.07 2kvhA1 THR 48 HG23 -0.57 -0.04 -0.02 -0.04 1.22 0.55 2kvhA1 LYS 49 H -0.11 0.36 -0.02 -0.55 8.42 8.10 2kvhA1 LYS 49 HA -0.05 0.00 0.35 -0.75 4.32 3.87 2kvhA1 LYS 49 HB2 -0.03 0.10 0.14 -0.04 1.87 2.03 2kvhA1 LYS 49 HB3 -0.02 0.00 0.01 -0.04 1.79 1.74 2kvhA1 LYS 49 HG2 -0.04 -0.02 0.06 -0.04 1.46 1.42 2kvhA1 LYS 49 HG3 -0.05 0.16 0.18 -0.04 1.46 1.71 2kvhA1 LYS 49 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.60 2kvhA1 LYS 49 HD3 -0.02 0.01 0.02 -0.04 1.68 1.65 2kvhA1 LYS 49 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.93 2kvhA1 LYS 49 HE3 -0.02 0.01 0.00 -0.04 2.99 2.94 2kvhA1 HIS 50 H -0.01 0.43 -0.44 -0.55 8.41 7.85 2kvhA1 HIS 50 HA -0.12 0.03 0.27 -0.75 4.63 4.05 2kvhA1 HIS 50 HB2 -0.11 -0.05 0.00 -0.04 3.26 3.06 2kvhA1 HIS 50 HB3 -0.14 0.20 0.10 -0.04 3.20 3.31 2kvhA1 HIS 50 HD2 -0.09 -0.05 -0.11 -0.04 6.97 6.68 2kvhA1 HIS 50 HE1 -1.67 0.04 -0.06 -0.04 7.75 6.02 2kvhA1 LEU 51 H -0.27 0.44 -0.27 -0.55 8.37 7.72 2kvhA1 LEU 51 HA -0.27 0.03 0.54 -0.75 4.35 3.90 2kvhA1 LEU 51 HB2 -0.12 0.01 0.08 -0.04 1.64 1.57 2kvhA1 LEU 51 HB3 -0.11 -0.06 0.11 -0.04 1.64 1.54 2kvhA1 LEU 51 HG -0.30 0.25 0.38 -0.04 1.64 1.93 2kvhA1 LEU 51 HD13 -0.22 -0.04 0.00 -0.04 0.93 0.63 2kvhA1 LEU 51 HD23 -0.66 -0.04 -0.02 -0.04 0.89 0.13 2kvhA1 ARG 52 H -0.08 0.53 0.00 -0.55 8.46 8.36 2kvhA1 ARG 52 HA -0.00 0.01 0.44 -0.75 4.34 4.03 2kvhA1 ARG 52 HB2 -0.02 0.04 0.03 -0.04 1.90 1.91 2kvhA1 ARG 52 HB3 -0.01 -0.05 0.11 -0.04 1.80 1.80 2kvhA1 ARG 52 HG2 -0.05 -0.06 0.02 -0.04 1.67 1.54 2kvhA1 ARG 52 HG3 -0.06 0.04 -0.16 -0.04 1.67 1.45 2kvhA1 ARG 52 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.14 2kvhA1 ARG 52 HD3 -0.04 -0.04 -0.05 -0.04 3.22 3.04 2kvhA1 THR 53 H 0.01 0.36 -0.68 -0.55 8.28 7.42 2kvhA1 THR 53 HA 0.03 0.08 0.72 -0.75 4.39 4.46 2kvhA1 THR 53 HB 0.01 0.09 -0.07 -0.04 4.32 4.31 2kvhA1 THR 53 HG23 0.03 0.06 -0.15 -0.04 1.22 1.12 2kvhA1 HIS 54 H 0.10 0.22 -0.31 -0.55 8.41 7.88 2kvhA1 HIS 54 HA 0.14 -0.01 0.38 -0.75 4.63 4.38 2kvhA1 HIS 54 HB2 -0.00 0.34 0.29 -0.04 3.26 3.85 2kvhA1 HIS 54 HB3 0.02 -0.13 0.11 -0.04 3.20 3.16 2kvhA1 HIS 54 HD2 -0.14 -0.06 0.11 -0.04 6.97 6.84 2kvhA1 HIS 54 HE1 0.13 0.29 0.13 -0.04 7.75 8.26 2kvhA1 GLY 55 H 0.14 0.06 -0.18 -0.55 8.43 7.90 2kvhA1 GLY 55 HA2 0.05 0.09 0.09 -0.51 4.01 3.73 2kvhA1 GLY 55 HA3 0.07 0.12 0.40 -0.51 4.01 4.08