============================================================================= 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 -1.903 -4.867 7.895 -99.200 -91.000 PHE 16 1.000 -1.686 5.730 6.613 -99.200 -91.000 HIS 22 0.900 -3.308 1.932 -2.458 -99.200 -91.000 HIS 26 0.900 -7.088 2.525 -4.774 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvhA4 GLU 29 HA -0.01 -0.04 0.13 -0.75 4.29 3.62 2kvhA4 GLU 29 HB2 -0.00 -0.01 -0.09 -0.04 2.09 1.95 2kvhA4 GLU 29 HB3 -0.01 -0.08 0.02 -0.04 1.99 1.88 2kvhA4 GLU 29 HG2 -0.01 0.00 0.03 -0.04 2.34 2.32 2kvhA4 GLU 29 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.30 2kvhA4 LYS 30 H -0.02 0.07 -0.01 -0.55 8.42 7.91 2kvhA4 LYS 30 HA -0.03 0.24 0.92 -0.75 4.32 4.70 2kvhA4 LYS 30 HB2 -0.05 -0.06 0.21 -0.04 1.87 1.93 2kvhA4 LYS 30 HB3 -0.05 0.04 0.10 -0.04 1.79 1.83 2kvhA4 LYS 30 HG2 -0.02 -0.08 -0.33 -0.04 1.46 0.99 2kvhA4 LYS 30 HG3 -0.03 -0.04 -0.02 -0.04 1.46 1.33 2kvhA4 LYS 30 HD2 -0.03 -0.04 -0.02 -0.04 1.69 1.56 2kvhA4 LYS 30 HD3 -0.02 0.10 -0.00 -0.04 1.68 1.71 2kvhA4 LYS 30 HE2 -0.02 -0.05 -0.10 -0.04 2.99 2.79 2kvhA4 LYS 30 HE3 -0.02 -0.05 -0.04 -0.04 2.99 2.85 2kvhA4 PRO 31 HA -0.02 0.05 0.45 -0.51 4.44 4.41 2kvhA4 PRO 31 HB2 0.06 0.24 0.14 -0.04 2.28 2.68 2kvhA4 PRO 31 HB3 0.03 -0.05 0.03 -0.04 2.02 1.99 2kvhA4 PRO 31 HG2 0.02 0.00 -0.14 -0.04 2.03 1.87 2kvhA4 PRO 31 HG3 0.01 0.00 -0.10 -0.04 2.03 1.90 2kvhA4 PRO 31 HD2 -0.01 0.09 0.12 -0.04 3.68 3.84 2kvhA4 PRO 31 HD3 -0.01 0.28 -0.41 -0.04 3.65 3.47 2kvhA4 PHE 32 H 0.17 0.09 0.20 -0.55 8.34 8.25 2kvhA4 PHE 32 HA 0.02 0.06 0.56 -0.75 4.62 4.50 2kvhA4 PHE 32 HB2 0.03 -0.05 0.20 -0.04 3.15 3.29 2kvhA4 PHE 32 HB3 0.04 0.00 -0.02 -0.04 3.06 3.04 2kvhA4 PHE 32 HD2 0.03 0.07 0.06 -0.04 7.28 7.39 2kvhA4 PHE 32 HE2 0.03 -0.01 0.01 -0.04 7.38 7.37 2kvhA4 PHE 32 HZ 0.02 -0.02 0.00 -0.04 7.32 7.29 2kvhA4 SER 33 H 0.16 0.12 0.24 -0.55 8.46 8.44 2kvhA4 SER 33 HA 0.06 0.03 0.98 -0.75 4.49 4.80 2kvhA4 SER 33 HB2 0.04 0.14 0.07 -0.04 3.95 4.15 2kvhA4 SER 33 HB3 0.01 0.02 0.13 -0.04 3.93 4.05 2kvhA4 CYS 34 H -0.02 0.46 0.24 -0.55 8.50 8.63 2kvhA4 CYS 34 HA 0.10 0.06 0.43 -0.75 4.58 4.41 2kvhA4 CYS 34 HB2 -0.22 -0.01 0.02 -0.04 2.97 2.72 2kvhA4 CYS 34 HB3 -0.13 0.17 -0.02 -0.04 2.97 2.95 2kvhA4 SER 35 H 0.14 0.06 0.06 -0.55 8.46 8.18 2kvhA4 SER 35 HA 0.08 0.18 0.63 -0.75 4.49 4.63 2kvhA4 SER 35 HB2 0.08 0.04 0.07 -0.04 3.95 4.09 2kvhA4 SER 35 HB3 0.11 -0.04 0.18 -0.04 3.93 4.14 2kvhA4 LEU 36 H 0.13 0.09 0.04 -0.55 8.37 8.09 2kvhA4 LEU 36 HA 0.05 0.19 0.86 -0.75 4.35 4.71 2kvhA4 LEU 36 HB2 0.05 0.00 0.01 -0.04 1.64 1.67 2kvhA4 LEU 36 HB3 0.10 -0.01 0.21 -0.04 1.64 1.89 2kvhA4 LEU 36 HG 0.07 0.01 -0.12 -0.04 1.64 1.56 2kvhA4 LEU 36 HD13 0.03 0.00 -0.02 -0.04 0.93 0.91 2kvhA4 LEU 36 HD23 0.02 -0.00 0.00 -0.04 0.89 0.87 2kvhA4 CYS 37 H 0.02 0.24 -0.23 -0.55 8.50 7.98 2kvhA4 CYS 37 HA 0.01 0.05 0.29 -0.75 4.58 4.18 2kvhA4 CYS 37 HB2 -0.15 -0.02 -0.05 -0.04 2.97 2.71 2kvhA4 CYS 37 HB3 0.11 0.11 0.40 -0.04 2.97 3.55 2kvhA4 PRO 38 HA -0.03 0.05 0.30 -0.51 4.44 4.25 2kvhA4 PRO 38 HB2 -0.03 0.03 0.21 -0.04 2.28 2.45 2kvhA4 PRO 38 HB3 -0.02 0.04 0.11 -0.04 2.02 2.11 2kvhA4 PRO 38 HG2 -0.01 0.04 0.08 -0.04 2.03 2.11 2kvhA4 PRO 38 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 2kvhA4 PRO 38 HD2 -0.01 0.13 0.13 -0.04 3.68 3.88 2kvhA4 PRO 38 HD3 -0.00 0.08 0.14 -0.04 3.65 3.83 2kvhA4 GLN 39 H -0.09 0.31 0.46 -0.55 8.47 8.60 2kvhA4 GLN 39 HA -0.09 0.11 0.77 -0.75 4.36 4.39 2kvhA4 GLN 39 HB2 -0.21 0.05 -0.13 -0.04 2.15 1.82 2kvhA4 GLN 39 HB3 -0.36 0.07 -0.05 -0.04 2.02 1.64 2kvhA4 GLN 39 HG2 -0.27 -0.11 -0.35 -0.04 2.40 1.63 2kvhA4 GLN 39 HG3 -0.13 0.05 -0.16 -0.04 2.39 2.11 2kvhA4 GLN 39 HE21 -0.52 0.03 -0.12 -0.04 6.97 6.31 2kvhA4 GLN 39 HE22 -0.19 0.00 -0.06 -0.04 7.69 7.40 2kvhA4 ARG 40 H -0.06 0.20 0.14 -0.55 8.46 8.19 2kvhA4 ARG 40 HA -0.01 0.17 1.00 -0.75 4.34 4.74 2kvhA4 ARG 40 HB2 -0.01 -0.03 0.01 -0.04 1.90 1.83 2kvhA4 ARG 40 HB3 0.00 0.09 -0.04 -0.04 1.80 1.81 2kvhA4 ARG 40 HG2 -0.01 0.07 -0.11 -0.04 1.67 1.58 2kvhA4 ARG 40 HG3 -0.03 -0.08 -0.58 -0.04 1.67 0.94 2kvhA4 ARG 40 HD2 -0.03 -0.06 -0.01 -0.04 3.22 3.08 2kvhA4 ARG 40 HD3 -0.02 0.04 -0.03 -0.04 3.22 3.17 2kvhA4 SER 41 H 0.04 0.61 0.22 -0.55 8.46 8.79 2kvhA4 SER 41 HA 0.01 0.12 0.75 -0.75 4.49 4.61 2kvhA4 SER 41 HB2 0.00 -0.19 -0.07 -0.04 3.95 3.66 2kvhA4 SER 41 HB3 -0.01 0.08 -0.31 -0.04 3.93 3.65 2kvhA4 ARG 42 H 0.03 -0.03 0.15 -0.55 8.46 8.06 2kvhA4 ARG 42 HA 0.09 0.22 0.95 -0.75 4.34 4.84 2kvhA4 ARG 42 HB2 0.03 0.04 -0.08 -0.04 1.90 1.85 2kvhA4 ARG 42 HB3 0.04 -0.05 0.06 -0.04 1.80 1.81 2kvhA4 ARG 42 HG2 0.06 -0.03 0.03 -0.04 1.67 1.68 2kvhA4 ARG 42 HG3 0.05 0.04 0.08 -0.04 1.67 1.81 2kvhA4 ARG 42 HD2 0.03 -0.01 -0.03 -0.04 3.22 3.17 2kvhA4 ARG 42 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.18 2kvhA4 ASP 43 H 0.04 0.02 0.22 -0.55 8.40 8.14 2kvhA4 ASP 43 HA 0.08 0.27 0.87 -0.75 4.63 5.10 2kvhA4 ASP 43 HB2 0.04 0.10 0.13 -0.04 2.71 2.94 2kvhA4 ASP 43 HB3 0.04 -0.15 0.14 -0.04 2.70 2.68 2kvhA4 PHE 44 H 0.21 0.28 0.17 -0.55 8.34 8.44 2kvhA4 PHE 44 HA -0.01 0.10 0.30 -0.75 4.62 4.26 2kvhA4 PHE 44 HB2 -0.01 0.06 0.15 -0.04 3.15 3.30 2kvhA4 PHE 44 HB3 -0.01 0.03 -0.01 -0.04 3.06 3.03 2kvhA4 PHE 44 HD2 -0.03 0.01 -0.06 -0.04 7.28 7.16 2kvhA4 PHE 44 HE2 -0.04 0.04 -0.04 -0.04 7.38 7.29 2kvhA4 PHE 44 HZ -0.04 0.04 -0.04 -0.04 7.32 7.24 2kvhA4 SER 45 H 0.10 0.03 -0.45 -0.55 8.46 7.60 2kvhA4 SER 45 HA 0.03 0.11 0.38 -0.75 4.49 4.25 2kvhA4 SER 45 HB2 0.04 0.06 0.08 -0.04 3.95 4.09 2kvhA4 SER 45 HB3 0.04 -0.08 0.08 -0.04 3.93 3.93 2kvhA4 ALA 46 H -0.00 0.21 -0.14 -0.55 8.40 7.92 2kvhA4 ALA 46 HA -0.03 0.13 0.59 -0.75 4.34 4.29 2kvhA4 ALA 46 HB3 -0.01 -0.00 0.12 -0.04 1.41 1.48 2kvhA4 MET 47 H -0.10 0.41 -0.10 -0.55 8.47 8.14 2kvhA4 MET 47 HA -0.04 0.08 0.33 -0.75 4.52 4.14 2kvhA4 MET 47 HB2 -0.08 -0.02 -0.13 -0.04 2.15 1.88 2kvhA4 MET 47 HB3 -0.47 0.00 -0.03 -0.04 2.03 1.49 2kvhA4 MET 47 HG2 -0.06 -0.03 0.03 -0.04 2.63 2.54 2kvhA4 MET 47 HG3 -0.01 0.06 -0.13 -0.04 2.56 2.43 2kvhA4 MET 47 HE3 0.02 0.01 -0.12 -0.04 2.10 1.97 2kvhA4 THR 48 H -0.29 0.43 -0.49 -0.55 8.28 7.38 2kvhA4 THR 48 HA -0.38 0.05 0.47 -0.75 4.39 3.77 2kvhA4 THR 48 HB -0.11 -0.03 -0.02 -0.04 4.32 4.13 2kvhA4 THR 48 HG23 -0.39 -0.05 -0.04 -0.04 1.22 0.71 2kvhA4 LYS 49 H -0.09 0.36 -0.06 -0.55 8.42 8.07 2kvhA4 LYS 49 HA -0.04 0.03 0.34 -0.75 4.32 3.89 2kvhA4 LYS 49 HB2 -0.03 0.09 0.16 -0.04 1.87 2.05 2kvhA4 LYS 49 HB3 -0.02 0.02 -0.02 -0.04 1.79 1.73 2kvhA4 LYS 49 HG2 -0.03 -0.04 0.08 -0.04 1.46 1.43 2kvhA4 LYS 49 HG3 -0.02 0.02 0.08 -0.04 1.46 1.50 2kvhA4 LYS 49 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 2kvhA4 LYS 49 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 2kvhA4 LYS 49 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 2kvhA4 LYS 49 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 2kvhA4 HIS 50 H -0.02 0.30 -0.64 -0.55 8.41 7.51 2kvhA4 HIS 50 HA -0.12 0.03 0.28 -0.75 4.63 4.06 2kvhA4 HIS 50 HB2 -0.13 -0.02 -0.00 -0.04 3.26 3.07 2kvhA4 HIS 50 HB3 -0.15 0.19 0.07 -0.04 3.20 3.26 2kvhA4 HIS 50 HD2 -0.12 -0.02 -0.06 -0.04 6.97 6.73 2kvhA4 HIS 50 HE1 -1.68 0.00 -0.09 -0.04 7.75 5.94 2kvhA4 LEU 51 H -0.35 0.42 -0.20 -0.55 8.37 7.69 2kvhA4 LEU 51 HA -0.40 0.01 0.47 -0.75 4.35 3.68 2kvhA4 LEU 51 HB2 -0.13 0.02 0.03 -0.04 1.64 1.51 2kvhA4 LEU 51 HB3 -0.14 -0.06 0.11 -0.04 1.64 1.51 2kvhA4 LEU 51 HG -0.31 0.23 0.36 -0.04 1.64 1.87 2kvhA4 LEU 51 HD13 -0.18 -0.04 0.02 -0.04 0.93 0.68 2kvhA4 LEU 51 HD23 -0.67 -0.02 0.00 -0.04 0.89 0.16 2kvhA4 ARG 52 H -0.10 0.39 -0.22 -0.55 8.46 7.97 2kvhA4 ARG 52 HA -0.01 0.05 0.53 -0.75 4.34 4.16 2kvhA4 ARG 52 HB2 -0.03 0.03 0.08 -0.04 1.90 1.95 2kvhA4 ARG 52 HB3 -0.01 -0.05 0.08 -0.04 1.80 1.78 2kvhA4 ARG 52 HG2 -0.04 -0.03 -0.07 -0.04 1.67 1.50 2kvhA4 ARG 52 HG3 -0.06 0.11 -0.12 -0.04 1.67 1.56 2kvhA4 ARG 52 HD2 -0.02 -0.05 -0.06 -0.04 3.22 3.06 2kvhA4 ARG 52 HD3 -0.02 -0.03 -0.04 -0.04 3.22 3.08 2kvhA4 THR 53 H -0.02 0.48 -0.27 -0.55 8.28 7.92 2kvhA4 THR 53 HA 0.02 0.06 0.59 -0.75 4.39 4.30 2kvhA4 THR 53 HB 0.01 0.09 -0.06 -0.04 4.32 4.32 2kvhA4 THR 53 HG23 0.03 0.04 -0.15 -0.04 1.22 1.11 2kvhA4 HIS 54 H 0.06 0.19 -0.42 -0.55 8.41 7.70 2kvhA4 HIS 54 HA 0.11 -0.13 0.34 -0.75 4.63 4.20 2kvhA4 HIS 54 HB2 -0.04 0.36 0.20 -0.04 3.26 3.75 2kvhA4 HIS 54 HB3 0.01 -0.08 0.01 -0.04 3.20 3.09 2kvhA4 HIS 54 HD2 -0.18 -0.04 0.09 -0.04 6.97 6.79 2kvhA4 HIS 54 HE1 0.13 0.23 0.10 -0.04 7.75 8.15 2kvhA4 GLY 55 H 0.18 0.01 0.13 -0.55 8.43 8.20 2kvhA4 GLY 55 HA2 0.07 0.02 0.21 -0.51 4.01 3.80 2kvhA4 GLY 55 HA3 0.06 0.15 0.28 -0.51 4.01 3.99