============================================================================= 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 2.180 -2.318 7.537 -99.200 -91.000 PHE 16 1.000 -1.683 4.987 6.556 -99.200 -91.000 HIS 22 0.900 -2.786 1.351 -3.037 -99.200 -91.000 HIS 26 0.900 -6.760 1.975 -5.115 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvhA8 GLU 29 HA 0.02 -0.09 0.17 -0.75 4.29 3.63 2kvhA8 GLU 29 HB2 0.02 -0.02 -0.00 -0.04 2.09 2.05 2kvhA8 GLU 29 HB3 0.02 -0.01 -0.05 -0.04 1.99 1.90 2kvhA8 GLU 29 HG2 0.03 0.07 -0.43 -0.04 2.34 1.97 2kvhA8 GLU 29 HG3 0.02 -0.07 -0.06 -0.04 2.34 2.19 2kvhA8 LYS 30 H 0.04 0.07 0.03 -0.55 8.42 8.00 2kvhA8 LYS 30 HA 0.07 0.14 0.53 -0.75 4.32 4.31 2kvhA8 LYS 30 HB2 0.07 -0.02 0.17 -0.04 1.87 2.04 2kvhA8 LYS 30 HB3 0.11 0.02 0.08 -0.04 1.79 1.95 2kvhA8 LYS 30 HG2 0.02 0.01 0.03 -0.04 1.46 1.48 2kvhA8 LYS 30 HG3 0.03 0.05 0.01 -0.04 1.46 1.51 2kvhA8 LYS 30 HD2 0.02 -0.05 0.03 -0.04 1.69 1.66 2kvhA8 LYS 30 HD3 0.02 -0.01 0.03 -0.04 1.68 1.69 2kvhA8 LYS 30 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 2kvhA8 LYS 30 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2kvhA8 PRO 31 HA 0.04 0.06 0.26 -0.51 4.44 4.30 2kvhA8 PRO 31 HB2 0.16 -0.01 0.02 -0.04 2.28 2.41 2kvhA8 PRO 31 HB3 0.04 0.01 0.16 -0.04 2.02 2.18 2kvhA8 PRO 31 HG2 0.10 -0.02 0.10 -0.04 2.03 2.17 2kvhA8 PRO 31 HG3 0.06 0.07 0.13 -0.04 2.03 2.25 2kvhA8 PRO 31 HD2 0.12 0.01 0.22 -0.04 3.68 4.00 2kvhA8 PRO 31 HD3 0.07 0.51 0.42 -0.04 3.65 4.60 2kvhA8 PHE 32 H 0.25 0.05 -1.59 -0.55 8.34 6.50 2kvhA8 PHE 32 HA 0.04 0.18 0.85 -0.75 4.62 4.94 2kvhA8 PHE 32 HB2 0.02 0.03 0.05 -0.04 3.15 3.20 2kvhA8 PHE 32 HB3 0.03 -0.15 0.05 -0.04 3.06 2.95 2kvhA8 PHE 32 HD2 0.05 -0.09 -0.27 -0.04 7.28 6.93 2kvhA8 PHE 32 HE2 0.09 -0.08 -0.08 -0.04 7.38 7.27 2kvhA8 PHE 32 HZ 0.05 -0.05 -0.01 -0.04 7.32 7.26 2kvhA8 SER 33 H 0.01 0.23 -0.14 -0.55 8.46 8.01 2kvhA8 SER 33 HA 0.06 0.13 1.03 -0.75 4.49 4.95 2kvhA8 SER 33 HB2 0.03 0.15 0.00 -0.04 3.95 4.09 2kvhA8 SER 33 HB3 0.03 -0.05 0.04 -0.04 3.93 3.91 2kvhA8 CYS 34 H 0.05 0.39 0.26 -0.55 8.50 8.66 2kvhA8 CYS 34 HA 0.10 0.05 0.42 -0.75 4.58 4.39 2kvhA8 CYS 34 HB2 0.24 0.01 0.04 -0.04 2.97 3.22 2kvhA8 CYS 34 HB3 0.13 0.15 -0.02 -0.04 2.97 3.19 2kvhA8 SER 35 H 0.11 0.06 0.11 -0.55 8.46 8.19 2kvhA8 SER 35 HA 0.04 0.19 0.67 -0.75 4.49 4.64 2kvhA8 SER 35 HB2 0.06 -0.04 0.16 -0.04 3.95 4.08 2kvhA8 SER 35 HB3 0.04 0.02 -0.02 -0.04 3.93 3.93 2kvhA8 LEU 36 H 0.15 0.05 0.01 -0.55 8.37 8.04 2kvhA8 LEU 36 HA 0.06 0.20 0.88 -0.75 4.35 4.73 2kvhA8 LEU 36 HB2 0.04 0.02 -0.06 -0.04 1.64 1.59 2kvhA8 LEU 36 HB3 0.08 -0.02 0.18 -0.04 1.64 1.83 2kvhA8 LEU 36 HG 0.07 0.02 -0.14 -0.04 1.64 1.55 2kvhA8 LEU 36 HD13 0.03 0.00 -0.02 -0.04 0.93 0.90 2kvhA8 LEU 36 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.84 2kvhA8 CYS 37 H 0.06 0.21 -0.17 -0.55 8.50 8.05 2kvhA8 CYS 37 HA 0.04 0.05 0.31 -0.75 4.58 4.23 2kvhA8 CYS 37 HB2 -0.05 -0.01 -0.07 -0.04 2.97 2.79 2kvhA8 CYS 37 HB3 0.16 0.15 0.44 -0.04 2.97 3.68 2kvhA8 PRO 38 HA -0.01 0.09 0.43 -0.51 4.44 4.44 2kvhA8 PRO 38 HB2 -0.01 0.03 0.20 -0.04 2.28 2.45 2kvhA8 PRO 38 HB3 -0.00 0.02 0.11 -0.04 2.02 2.10 2kvhA8 PRO 38 HG2 -0.02 0.05 0.12 -0.04 2.03 2.14 2kvhA8 PRO 38 HG3 -0.00 0.03 0.09 -0.04 2.03 2.11 2kvhA8 PRO 38 HD2 -0.00 0.14 0.13 -0.04 3.68 3.91 2kvhA8 PRO 38 HD3 0.01 0.10 0.14 -0.04 3.65 3.86 2kvhA8 GLN 39 H -0.03 0.49 0.23 -0.55 8.47 8.61 2kvhA8 GLN 39 HA -0.06 0.10 0.69 -0.75 4.36 4.34 2kvhA8 GLN 39 HB2 -0.18 0.01 -0.01 -0.04 2.15 1.93 2kvhA8 GLN 39 HB3 -0.18 0.06 -0.33 -0.04 2.02 1.53 2kvhA8 GLN 39 HG2 -0.21 0.04 -0.15 -0.04 2.40 2.04 2kvhA8 GLN 39 HG3 -0.21 -0.05 -0.23 -0.04 2.39 1.86 2kvhA8 GLN 39 HE21 -0.42 0.01 -0.14 -0.04 6.97 6.37 2kvhA8 GLN 39 HE22 -0.93 0.02 -0.09 -0.04 7.69 6.66 2kvhA8 ARG 40 H -0.03 0.18 0.18 -0.55 8.46 8.23 2kvhA8 ARG 40 HA 0.04 0.24 1.11 -0.75 4.34 4.99 2kvhA8 ARG 40 HB2 0.03 -0.01 0.00 -0.04 1.90 1.87 2kvhA8 ARG 40 HB3 0.05 0.12 0.06 -0.04 1.80 2.00 2kvhA8 ARG 40 HG2 0.02 0.00 -0.06 -0.04 1.67 1.59 2kvhA8 ARG 40 HG3 0.00 -0.10 -0.41 -0.04 1.67 1.12 2kvhA8 ARG 40 HD2 -0.01 0.04 -0.02 -0.04 3.22 3.19 2kvhA8 ARG 40 HD3 -0.01 -0.05 0.15 -0.04 3.22 3.27 2kvhA8 SER 41 H 0.12 0.65 0.28 -0.55 8.46 8.96 2kvhA8 SER 41 HA 0.01 0.18 0.86 -0.75 4.49 4.79 2kvhA8 SER 41 HB2 0.03 -0.26 0.07 -0.04 3.95 3.74 2kvhA8 SER 41 HB3 0.04 0.06 -0.18 -0.04 3.93 3.81 2kvhA8 ARG 42 H -0.03 -0.01 0.14 -0.55 8.46 8.01 2kvhA8 ARG 42 HA -0.18 0.27 0.97 -0.75 4.34 4.65 2kvhA8 ARG 42 HB2 -0.07 -0.13 0.18 -0.04 1.90 1.85 2kvhA8 ARG 42 HB3 -0.11 0.03 0.03 -0.04 1.80 1.70 2kvhA8 ARG 42 HG2 -0.05 0.13 -0.34 -0.04 1.67 1.37 2kvhA8 ARG 42 HG3 -0.04 -0.00 -0.06 -0.04 1.67 1.53 2kvhA8 ARG 42 HD2 -0.06 -0.03 -0.01 -0.04 3.22 3.09 2kvhA8 ARG 42 HD3 -0.07 0.03 0.01 -0.04 3.22 3.15 2kvhA8 ASP 43 H -0.07 0.01 0.22 -0.55 8.40 8.02 2kvhA8 ASP 43 HA -0.14 0.34 0.93 -0.75 4.63 5.00 2kvhA8 ASP 43 HB2 -0.05 0.09 0.06 -0.04 2.71 2.76 2kvhA8 ASP 43 HB3 0.01 -0.17 0.07 -0.04 2.70 2.56 2kvhA8 PHE 44 H 0.23 0.26 0.16 -0.55 8.34 8.43 2kvhA8 PHE 44 HA 0.12 0.12 0.37 -0.75 4.62 4.48 2kvhA8 PHE 44 HB2 0.11 0.07 0.13 -0.04 3.15 3.42 2kvhA8 PHE 44 HB3 0.05 0.01 0.03 -0.04 3.06 3.12 2kvhA8 PHE 44 HD2 0.08 0.01 -0.09 -0.04 7.28 7.24 2kvhA8 PHE 44 HE2 0.02 0.04 -0.04 -0.04 7.38 7.35 2kvhA8 PHE 44 HZ 0.01 0.04 -0.03 -0.04 7.32 7.29 2kvhA8 SER 45 H 0.13 0.07 -0.20 -0.55 8.46 7.91 2kvhA8 SER 45 HA 0.05 0.12 0.36 -0.75 4.49 4.26 2kvhA8 SER 45 HB2 0.02 0.08 -0.03 -0.04 3.95 3.98 2kvhA8 SER 45 HB3 0.05 0.06 0.09 -0.04 3.93 4.09 2kvhA8 ALA 46 H -0.01 0.07 -0.29 -0.55 8.40 7.62 2kvhA8 ALA 46 HA -0.03 0.14 0.57 -0.75 4.34 4.26 2kvhA8 ALA 46 HB3 -0.02 -0.00 0.10 -0.04 1.41 1.45 2kvhA8 MET 47 H -0.06 0.48 -0.02 -0.55 8.47 8.32 2kvhA8 MET 47 HA -0.00 0.05 0.30 -0.75 4.52 4.11 2kvhA8 MET 47 HB2 0.05 0.00 -0.04 -0.04 2.15 2.12 2kvhA8 MET 47 HB3 -0.36 0.01 0.02 -0.04 2.03 1.66 2kvhA8 MET 47 HG2 -0.19 -0.01 -0.13 -0.04 2.63 2.27 2kvhA8 MET 47 HG3 0.05 -0.01 -0.05 -0.04 2.56 2.52 2kvhA8 MET 47 HE3 0.04 0.04 -0.10 -0.04 2.10 2.03 2kvhA8 THR 48 H -0.30 0.47 -0.56 -0.55 8.28 7.34 2kvhA8 THR 48 HA -0.36 0.03 0.44 -0.75 4.39 3.74 2kvhA8 THR 48 HB -0.10 -0.03 -0.01 -0.04 4.32 4.13 2kvhA8 THR 48 HG23 -0.46 -0.04 -0.05 -0.04 1.22 0.63 2kvhA8 LYS 49 H -0.08 0.34 -0.07 -0.55 8.42 8.06 2kvhA8 LYS 49 HA -0.03 0.01 0.36 -0.75 4.32 3.91 2kvhA8 LYS 49 HB2 -0.02 0.12 0.16 -0.04 1.87 2.09 2kvhA8 LYS 49 HB3 -0.01 0.00 0.01 -0.04 1.79 1.75 2kvhA8 LYS 49 HG2 -0.02 -0.04 0.08 -0.04 1.46 1.44 2kvhA8 LYS 49 HG3 -0.02 0.08 0.14 -0.04 1.46 1.61 2kvhA8 LYS 49 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 2kvhA8 LYS 49 HD3 -0.01 0.00 0.01 -0.04 1.68 1.65 2kvhA8 LYS 49 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 2kvhA8 LYS 49 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 2kvhA8 HIS 50 H 0.00 0.36 -0.50 -0.55 8.41 7.73 2kvhA8 HIS 50 HA -0.11 0.04 0.28 -0.75 4.63 4.08 2kvhA8 HIS 50 HB2 -0.11 -0.04 -0.01 -0.04 3.26 3.07 2kvhA8 HIS 50 HB3 -0.13 0.20 0.09 -0.04 3.20 3.33 2kvhA8 HIS 50 HD2 -0.09 -0.03 -0.09 -0.04 6.97 6.71 2kvhA8 HIS 50 HE1 -1.58 0.04 -0.06 -0.04 7.75 6.10 2kvhA8 LEU 51 H -0.26 0.41 -0.20 -0.55 8.37 7.77 2kvhA8 LEU 51 HA -0.28 0.04 0.51 -0.75 4.35 3.87 2kvhA8 LEU 51 HB2 -0.10 0.01 0.04 -0.04 1.64 1.56 2kvhA8 LEU 51 HB3 -0.11 -0.06 0.11 -0.04 1.64 1.55 2kvhA8 LEU 51 HG -0.27 0.21 0.37 -0.04 1.64 1.91 2kvhA8 LEU 51 HD13 -0.17 -0.04 0.00 -0.04 0.93 0.68 2kvhA8 LEU 51 HD23 -0.60 -0.05 0.01 -0.04 0.89 0.20 2kvhA8 ARG 52 H -0.06 0.51 -0.10 -0.55 8.46 8.26 2kvhA8 ARG 52 HA 0.01 0.04 0.51 -0.75 4.34 4.15 2kvhA8 ARG 52 HB2 -0.01 0.02 0.11 -0.04 1.90 1.97 2kvhA8 ARG 52 HB3 0.00 -0.03 0.06 -0.04 1.80 1.79 2kvhA8 ARG 52 HG2 -0.02 -0.03 -0.04 -0.04 1.67 1.54 2kvhA8 ARG 52 HG3 -0.02 -0.06 -0.08 -0.04 1.67 1.47 2kvhA8 ARG 52 HD2 0.01 0.03 0.03 -0.04 3.22 3.25 2kvhA8 ARG 52 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.13 2kvhA8 THR 53 H 0.02 0.53 -0.30 -0.55 8.28 7.98 2kvhA8 THR 53 HA 0.03 0.10 0.65 -0.75 4.39 4.42 2kvhA8 THR 53 HB 0.02 0.06 -0.01 -0.04 4.32 4.35 2kvhA8 THR 53 HG23 0.03 0.05 -0.15 -0.04 1.22 1.11 2kvhA8 HIS 54 H 0.11 0.17 -0.48 -0.55 8.41 7.66 2kvhA8 HIS 54 HA 0.14 -0.04 0.36 -0.75 4.63 4.33 2kvhA8 HIS 54 HB2 0.01 0.34 0.20 -0.04 3.26 3.77 2kvhA8 HIS 54 HB3 0.03 -0.10 -0.03 -0.04 3.20 3.06 2kvhA8 HIS 54 HD2 -0.13 -0.04 0.11 -0.04 6.97 6.86 2kvhA8 HIS 54 HE1 0.13 0.18 0.11 -0.04 7.75 8.13 2kvhA8 GLY 55 H 0.12 0.17 -0.48 -0.55 8.43 7.69 2kvhA8 GLY 55 HA2 0.06 0.13 0.22 -0.51 4.01 3.91 2kvhA8 GLY 55 HA3 0.06 0.01 0.19 -0.51 4.01 3.76