============================================================================= 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 -0.347 -4.127 6.627 -99.200 -91.000 PHE 16 1.000 -1.626 2.918 6.100 -99.200 -91.000 HIS 22 0.900 -3.038 1.988 -3.522 -99.200 -91.000 HIS 26 0.900 -7.036 2.883 -5.417 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvhA7 GLU 29 HA 0.01 -0.03 0.16 -0.75 4.29 3.67 2kvhA7 GLU 29 HB2 0.00 -0.03 0.07 -0.04 2.09 2.10 2kvhA7 GLU 29 HB3 0.01 0.00 0.12 -0.04 1.99 2.08 2kvhA7 GLU 29 HG2 0.01 -0.02 0.05 -0.04 2.34 2.35 2kvhA7 GLU 29 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 2kvhA7 LYS 30 H -0.06 0.06 0.08 -0.55 8.42 7.95 2kvhA7 LYS 30 HA -0.07 0.06 0.47 -0.75 4.32 4.03 2kvhA7 LYS 30 HB2 -0.16 -0.07 0.12 -0.04 1.87 1.72 2kvhA7 LYS 30 HB3 -0.20 0.09 -0.00 -0.04 1.79 1.64 2kvhA7 LYS 30 HG2 -0.09 -0.04 0.04 -0.04 1.46 1.33 2kvhA7 LYS 30 HG3 -0.07 0.02 0.07 -0.04 1.46 1.43 2kvhA7 LYS 30 HD2 -0.04 0.03 -0.07 -0.04 1.69 1.56 2kvhA7 LYS 30 HD3 -0.06 -0.01 0.06 -0.04 1.68 1.64 2kvhA7 LYS 30 HE2 -0.05 -0.02 0.02 -0.04 2.99 2.89 2kvhA7 LYS 30 HE3 -0.04 -0.02 0.00 -0.04 2.99 2.89 2kvhA7 PRO 31 HA 0.01 0.09 0.43 -0.51 4.44 4.46 2kvhA7 PRO 31 HB2 -0.00 -0.02 -0.10 -0.04 2.28 2.13 2kvhA7 PRO 31 HB3 -0.00 0.03 0.06 -0.04 2.02 2.06 2kvhA7 PRO 31 HG2 -0.05 -0.00 0.09 -0.04 2.03 2.03 2kvhA7 PRO 31 HG3 -0.02 0.03 0.07 -0.04 2.03 2.06 2kvhA7 PRO 31 HD2 -0.08 0.05 0.23 -0.04 3.68 3.84 2kvhA7 PRO 31 HD3 -0.04 0.19 0.23 -0.04 3.65 3.98 2kvhA7 PHE 32 H 0.16 0.28 0.14 -0.55 8.34 8.36 2kvhA7 PHE 32 HA 0.05 0.17 0.86 -0.75 4.62 4.94 2kvhA7 PHE 32 HB2 0.07 0.05 0.10 -0.04 3.15 3.33 2kvhA7 PHE 32 HB3 0.11 -0.07 0.02 -0.04 3.06 3.08 2kvhA7 PHE 32 HD2 0.06 0.06 -0.04 -0.04 7.28 7.31 2kvhA7 PHE 32 HE2 0.01 -0.01 -0.03 -0.04 7.38 7.31 2kvhA7 PHE 32 HZ -0.02 -0.02 -0.03 -0.04 7.32 7.21 2kvhA7 SER 33 H 0.12 0.21 0.09 -0.55 8.46 8.34 2kvhA7 SER 33 HA 0.10 0.12 0.91 -0.75 4.49 4.86 2kvhA7 SER 33 HB2 0.07 0.15 -0.00 -0.04 3.95 4.12 2kvhA7 SER 33 HB3 0.05 -0.02 0.05 -0.04 3.93 3.96 2kvhA7 CYS 34 H 0.08 0.41 0.27 -0.55 8.50 8.70 2kvhA7 CYS 34 HA 0.17 0.07 0.45 -0.75 4.58 4.51 2kvhA7 CYS 34 HB2 0.22 0.01 0.07 -0.04 2.97 3.23 2kvhA7 CYS 34 HB3 0.11 0.15 -0.05 -0.04 2.97 3.14 2kvhA7 SER 35 H 0.17 0.07 0.05 -0.55 8.46 8.20 2kvhA7 SER 35 HA 0.08 0.20 0.68 -0.75 4.49 4.70 2kvhA7 SER 35 HB2 0.09 0.03 0.07 -0.04 3.95 4.10 2kvhA7 SER 35 HB3 0.10 -0.11 0.20 -0.04 3.93 4.08 2kvhA7 LEU 36 H 0.15 0.10 0.06 -0.55 8.37 8.13 2kvhA7 LEU 36 HA 0.07 0.17 0.81 -0.75 4.35 4.66 2kvhA7 LEU 36 HB2 0.06 -0.01 0.05 -0.04 1.64 1.70 2kvhA7 LEU 36 HB3 0.10 -0.00 0.23 -0.04 1.64 1.93 2kvhA7 LEU 36 HG 0.05 0.02 0.01 -0.04 1.64 1.68 2kvhA7 LEU 36 HD13 0.02 -0.00 0.01 -0.04 0.93 0.91 2kvhA7 LEU 36 HD23 0.09 0.00 -0.16 -0.04 0.89 0.78 2kvhA7 CYS 37 H 0.06 0.25 -0.19 -0.55 8.50 8.07 2kvhA7 CYS 37 HA 0.03 0.05 0.28 -0.75 4.58 4.19 2kvhA7 CYS 37 HB2 -0.18 -0.03 0.00 -0.04 2.97 2.72 2kvhA7 CYS 37 HB3 0.12 0.13 0.42 -0.04 2.97 3.60 2kvhA7 PRO 38 HA -0.00 0.05 0.30 -0.51 4.44 4.28 2kvhA7 PRO 38 HB2 -0.02 0.02 0.22 -0.04 2.28 2.46 2kvhA7 PRO 38 HB3 -0.01 0.03 0.11 -0.04 2.02 2.12 2kvhA7 PRO 38 HG2 -0.00 0.04 0.09 -0.04 2.03 2.12 2kvhA7 PRO 38 HG3 0.01 0.05 0.09 -0.04 2.03 2.13 2kvhA7 PRO 38 HD2 -0.00 0.13 0.13 -0.04 3.68 3.90 2kvhA7 PRO 38 HD3 0.02 0.07 0.15 -0.04 3.65 3.85 2kvhA7 GLN 39 H -0.03 0.32 0.46 -0.55 8.47 8.67 2kvhA7 GLN 39 HA -0.06 0.08 0.69 -0.75 4.36 4.32 2kvhA7 GLN 39 HB2 -0.15 -0.02 0.01 -0.04 2.15 1.94 2kvhA7 GLN 39 HB3 -0.20 0.02 -0.41 -0.04 2.02 1.39 2kvhA7 GLN 39 HG2 -0.21 0.04 0.10 -0.04 2.40 2.29 2kvhA7 GLN 39 HG3 -0.15 -0.06 -0.39 -0.04 2.39 1.75 2kvhA7 GLN 39 HE21 -0.25 -0.02 -0.13 -0.04 6.97 6.54 2kvhA7 GLN 39 HE22 -0.61 -0.00 -0.06 -0.04 7.69 6.98 2kvhA7 ARG 40 H -0.02 0.20 0.13 -0.55 8.46 8.22 2kvhA7 ARG 40 HA 0.05 0.22 1.02 -0.75 4.34 4.88 2kvhA7 ARG 40 HB2 0.01 -0.03 0.04 -0.04 1.90 1.89 2kvhA7 ARG 40 HB3 0.04 0.04 -0.12 -0.04 1.80 1.71 2kvhA7 ARG 40 HG2 0.03 0.02 -0.16 -0.04 1.67 1.52 2kvhA7 ARG 40 HG3 0.01 -0.09 -0.60 -0.04 1.67 0.96 2kvhA7 ARG 40 HD2 0.01 0.02 -0.10 -0.04 3.22 3.11 2kvhA7 ARG 40 HD3 0.00 -0.01 -0.11 -0.04 3.22 3.06 2kvhA7 SER 41 H 0.09 0.55 0.23 -0.55 8.46 8.79 2kvhA7 SER 41 HA 0.03 0.17 0.90 -0.75 4.49 4.83 2kvhA7 SER 41 HB2 0.06 -0.01 -0.09 -0.04 3.95 3.87 2kvhA7 SER 41 HB3 0.01 -0.06 -0.04 -0.04 3.93 3.81 2kvhA7 ARG 42 H 0.04 0.13 0.17 -0.55 8.46 8.25 2kvhA7 ARG 42 HA 0.08 0.20 0.66 -0.75 4.34 4.53 2kvhA7 ARG 42 HB2 0.04 0.04 0.06 -0.04 1.90 2.00 2kvhA7 ARG 42 HB3 0.04 -0.05 0.08 -0.04 1.80 1.83 2kvhA7 ARG 42 HG2 0.06 0.05 0.17 -0.04 1.67 1.90 2kvhA7 ARG 42 HG3 0.03 0.03 0.03 -0.04 1.67 1.73 2kvhA7 ARG 42 HD2 0.04 -0.06 -0.24 -0.04 3.22 2.93 2kvhA7 ARG 42 HD3 0.03 0.03 -0.02 -0.04 3.22 3.22 2kvhA7 ASP 43 H 0.06 0.04 -0.00 -0.55 8.40 7.95 2kvhA7 ASP 43 HA 0.11 0.28 0.80 -0.75 4.63 5.07 2kvhA7 ASP 43 HB2 0.04 0.05 -0.13 -0.04 2.71 2.64 2kvhA7 ASP 43 HB3 0.04 -0.19 -0.00 -0.04 2.70 2.50 2kvhA7 PHE 44 H 0.17 0.29 0.13 -0.55 8.34 8.37 2kvhA7 PHE 44 HA -0.10 0.11 0.39 -0.75 4.62 4.26 2kvhA7 PHE 44 HB2 -0.15 0.08 0.13 -0.04 3.15 3.18 2kvhA7 PHE 44 HB3 -0.07 0.02 0.03 -0.04 3.06 3.00 2kvhA7 PHE 44 HD2 -0.20 0.01 -0.06 -0.04 7.28 7.00 2kvhA7 PHE 44 HE2 -0.13 0.04 -0.05 -0.04 7.38 7.20 2kvhA7 PHE 44 HZ -0.09 0.04 -0.04 -0.04 7.32 7.18 2kvhA7 SER 45 H 0.08 0.11 -0.23 -0.55 8.46 7.87 2kvhA7 SER 45 HA -0.04 0.09 0.35 -0.75 4.49 4.14 2kvhA7 SER 45 HB2 0.00 0.07 0.07 -0.04 3.95 4.05 2kvhA7 SER 45 HB3 0.03 -0.00 0.09 -0.04 3.93 4.01 2kvhA7 ALA 46 H -0.03 0.20 -0.41 -0.55 8.40 7.61 2kvhA7 ALA 46 HA -0.05 0.13 0.63 -0.75 4.34 4.29 2kvhA7 ALA 46 HB3 -0.02 -0.00 0.07 -0.04 1.41 1.42 2kvhA7 MET 47 H -0.15 0.28 -0.08 -0.55 8.47 7.98 2kvhA7 MET 47 HA -0.05 0.06 0.42 -0.75 4.52 4.20 2kvhA7 MET 47 HB2 -0.07 -0.00 0.02 -0.04 2.15 2.06 2kvhA7 MET 47 HB3 -0.65 0.02 0.06 -0.04 2.03 1.42 2kvhA7 MET 47 HG2 -0.09 -0.03 0.01 -0.04 2.63 2.48 2kvhA7 MET 47 HG3 0.06 0.02 -0.03 -0.04 2.56 2.58 2kvhA7 MET 47 HE3 0.14 0.01 -0.19 -0.04 2.10 2.03 2kvhA7 THR 48 H -0.44 0.61 -0.26 -0.55 8.28 7.64 2kvhA7 THR 48 HA -0.44 0.05 0.43 -0.75 4.39 3.68 2kvhA7 THR 48 HB -0.18 -0.01 -0.01 -0.04 4.32 4.08 2kvhA7 THR 48 HG23 -0.59 -0.00 -0.05 -0.04 1.22 0.53 2kvhA7 LYS 49 H -0.14 0.30 -0.14 -0.55 8.42 7.89 2kvhA7 LYS 49 HA -0.06 0.03 0.34 -0.75 4.32 3.87 2kvhA7 LYS 49 HB2 -0.05 0.10 0.12 -0.04 1.87 2.01 2kvhA7 LYS 49 HB3 -0.03 0.02 -0.02 -0.04 1.79 1.72 2kvhA7 LYS 49 HG2 -0.05 -0.04 0.06 -0.04 1.46 1.39 2kvhA7 LYS 49 HG3 -0.05 0.09 0.12 -0.04 1.46 1.57 2kvhA7 LYS 49 HD2 -0.02 -0.00 0.01 -0.04 1.69 1.63 2kvhA7 LYS 49 HD3 -0.02 0.02 0.00 -0.04 1.68 1.63 2kvhA7 LYS 49 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.92 2kvhA7 LYS 49 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.92 2kvhA7 HIS 50 H -0.03 0.30 -0.55 -0.55 8.41 7.59 2kvhA7 HIS 50 HA -0.12 0.02 0.28 -0.75 4.63 4.05 2kvhA7 HIS 50 HB2 -0.12 -0.04 0.03 -0.04 3.26 3.10 2kvhA7 HIS 50 HB3 -0.15 0.20 0.13 -0.04 3.20 3.33 2kvhA7 HIS 50 HD2 -0.09 -0.03 -0.04 -0.04 6.97 6.76 2kvhA7 HIS 50 HE1 -1.60 -0.01 -0.03 -0.04 7.75 6.06 2kvhA7 LEU 51 H -0.30 0.42 -0.26 -0.55 8.37 7.68 2kvhA7 LEU 51 HA -0.32 0.03 0.55 -0.75 4.35 3.85 2kvhA7 LEU 51 HB2 -0.13 0.02 0.07 -0.04 1.64 1.56 2kvhA7 LEU 51 HB3 -0.12 -0.06 0.11 -0.04 1.64 1.53 2kvhA7 LEU 51 HG -0.32 0.22 0.36 -0.04 1.64 1.85 2kvhA7 LEU 51 HD13 -0.16 -0.05 0.01 -0.04 0.93 0.69 2kvhA7 LEU 51 HD23 -0.68 -0.06 -0.01 -0.04 0.89 0.10 2kvhA7 ARG 52 H -0.10 0.51 -0.03 -0.55 8.46 8.29 2kvhA7 ARG 52 HA -0.01 0.04 0.48 -0.75 4.34 4.09 2kvhA7 ARG 52 HB2 -0.05 -0.05 0.06 -0.04 1.90 1.83 2kvhA7 ARG 52 HB3 -0.03 0.02 0.05 -0.04 1.80 1.80 2kvhA7 ARG 52 HG2 -0.02 -0.05 0.01 -0.04 1.67 1.58 2kvhA7 ARG 52 HG3 -0.01 0.05 0.16 -0.04 1.67 1.83 2kvhA7 ARG 52 HD2 -0.01 -0.02 0.03 -0.04 3.22 3.17 2kvhA7 ARG 52 HD3 -0.02 0.01 0.02 -0.04 3.22 3.19 2kvhA7 THR 53 H -0.01 0.34 -0.54 -0.55 8.28 7.52 2kvhA7 THR 53 HA 0.02 0.10 0.77 -0.75 4.39 4.53 2kvhA7 THR 53 HB 0.00 0.07 -0.05 -0.04 4.32 4.30 2kvhA7 THR 53 HG23 0.03 0.03 -0.16 -0.04 1.22 1.08 2kvhA7 HIS 54 H 0.08 0.13 -0.37 -0.55 8.41 7.70 2kvhA7 HIS 54 HA 0.14 -0.07 0.37 -0.75 4.63 4.31 2kvhA7 HIS 54 HB2 -0.01 0.34 0.23 -0.04 3.26 3.77 2kvhA7 HIS 54 HB3 0.02 -0.06 -0.06 -0.04 3.20 3.06 2kvhA7 HIS 54 HD2 -0.15 -0.04 0.12 -0.04 6.97 6.85 2kvhA7 HIS 54 HE1 0.14 0.30 0.16 -0.04 7.75 8.31 2kvhA7 GLY 55 H 0.32 0.07 0.11 -0.55 8.43 8.39 2kvhA7 GLY 55 HA2 0.09 -0.03 0.19 -0.51 4.01 3.75 2kvhA7 GLY 55 HA3 0.07 0.28 0.77 -0.51 4.01 4.62