============================================================================= 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 1.775 -4.305 7.422 -99.200 -91.000 PHE 16 1.000 -1.651 5.089 6.168 -99.200 -91.000 HIS 22 0.900 -2.968 1.923 -3.340 -99.200 -91.000 HIS 26 0.900 -6.882 2.356 -5.328 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvhA12 GLU 29 HA -0.06 -0.09 0.19 -0.75 4.29 3.58 2kvhA12 GLU 29 HB2 -0.07 -0.03 -0.01 -0.04 2.09 1.94 2kvhA12 GLU 29 HB3 -0.14 0.08 -0.04 -0.04 1.99 1.84 2kvhA12 GLU 29 HG2 -0.02 -0.01 0.02 -0.04 2.34 2.29 2kvhA12 GLU 29 HG3 -0.03 -0.02 0.05 -0.04 2.34 2.30 2kvhA12 LYS 30 H -0.12 0.03 0.08 -0.55 8.42 7.85 2kvhA12 LYS 30 HA -0.10 0.15 0.65 -0.75 4.32 4.27 2kvhA12 LYS 30 HB2 -0.09 0.08 0.01 -0.04 1.87 1.83 2kvhA12 LYS 30 HB3 -0.07 -0.03 0.05 -0.04 1.79 1.71 2kvhA12 LYS 30 HG2 -0.09 -0.06 0.11 -0.04 1.46 1.37 2kvhA12 LYS 30 HG3 -0.17 -0.00 -0.06 -0.04 1.46 1.19 2kvhA12 LYS 30 HD2 -0.04 -0.00 -0.00 -0.04 1.69 1.61 2kvhA12 LYS 30 HD3 -0.04 -0.03 -0.00 -0.04 1.68 1.57 2kvhA12 LYS 30 HE2 -0.02 -0.04 -0.04 -0.04 2.99 2.86 2kvhA12 LYS 30 HE3 -0.07 0.12 -0.13 -0.04 2.99 2.88 2kvhA12 PRO 31 HA -0.24 0.05 0.42 -0.51 4.44 4.16 2kvhA12 PRO 31 HB2 -0.03 0.03 -0.17 -0.04 2.28 2.07 2kvhA12 PRO 31 HB3 -0.05 -0.01 -0.02 -0.04 2.02 1.91 2kvhA12 PRO 31 HG2 -0.05 -0.01 0.04 -0.04 2.03 1.97 2kvhA12 PRO 31 HG3 -0.04 0.02 0.02 -0.04 2.03 1.99 2kvhA12 PRO 31 HD2 -0.08 0.05 0.20 -0.04 3.68 3.81 2kvhA12 PRO 31 HD3 -0.08 0.21 0.20 -0.04 3.65 3.94 2kvhA12 PHE 32 H -0.35 0.14 0.22 -0.55 8.34 7.80 2kvhA12 PHE 32 HA 0.03 -0.01 0.42 -0.75 4.62 4.30 2kvhA12 PHE 32 HB2 0.05 -0.05 0.13 -0.04 3.15 3.24 2kvhA12 PHE 32 HB3 0.05 0.04 0.04 -0.04 3.06 3.16 2kvhA12 PHE 32 HD2 0.04 0.04 0.06 -0.04 7.28 7.37 2kvhA12 PHE 32 HE2 0.02 -0.01 0.04 -0.04 7.38 7.39 2kvhA12 PHE 32 HZ 0.02 -0.03 0.02 -0.04 7.32 7.29 2kvhA12 SER 33 H 0.10 0.06 0.25 -0.55 8.46 8.33 2kvhA12 SER 33 HA 0.05 0.04 0.68 -0.75 4.49 4.50 2kvhA12 SER 33 HB2 0.04 0.06 0.17 -0.04 3.95 4.17 2kvhA12 SER 33 HB3 0.02 -0.03 0.12 -0.04 3.93 4.01 2kvhA12 CYS 34 H 0.03 0.38 0.28 -0.55 8.50 8.65 2kvhA12 CYS 34 HA 0.15 0.08 0.49 -0.75 4.58 4.55 2kvhA12 CYS 34 HB2 0.02 0.01 -0.01 -0.04 2.97 2.95 2kvhA12 CYS 34 HB3 0.02 0.13 0.01 -0.04 2.97 3.09 2kvhA12 SER 35 H 0.19 0.08 0.10 -0.55 8.46 8.28 2kvhA12 SER 35 HA 0.08 0.14 0.55 -0.75 4.49 4.51 2kvhA12 SER 35 HB2 0.11 -0.02 0.15 -0.04 3.95 4.15 2kvhA12 SER 35 HB3 0.10 0.02 0.03 -0.04 3.93 4.04 2kvhA12 LEU 36 H 0.20 0.07 -0.03 -0.55 8.37 8.06 2kvhA12 LEU 36 HA 0.07 0.18 0.82 -0.75 4.35 4.67 2kvhA12 LEU 36 HB2 0.06 0.01 -0.14 -0.04 1.64 1.53 2kvhA12 LEU 36 HB3 0.10 -0.02 0.17 -0.04 1.64 1.84 2kvhA12 LEU 36 HG 0.05 0.02 0.01 -0.04 1.64 1.68 2kvhA12 LEU 36 HD13 0.02 0.00 -0.01 -0.04 0.93 0.90 2kvhA12 LEU 36 HD23 0.05 -0.01 -0.09 -0.04 0.89 0.81 2kvhA12 CYS 37 H 0.05 0.21 -0.07 -0.55 8.50 8.14 2kvhA12 CYS 37 HA 0.03 0.05 0.32 -0.75 4.58 4.23 2kvhA12 CYS 37 HB2 -0.06 -0.01 -0.05 -0.04 2.97 2.81 2kvhA12 CYS 37 HB3 0.12 0.12 0.45 -0.04 2.97 3.63 2kvhA12 PRO 38 HA -0.02 0.09 0.45 -0.51 4.44 4.45 2kvhA12 PRO 38 HB2 -0.02 0.03 0.21 -0.04 2.28 2.46 2kvhA12 PRO 38 HB3 -0.01 0.02 0.12 -0.04 2.02 2.10 2kvhA12 PRO 38 HG2 -0.03 0.05 0.12 -0.04 2.03 2.13 2kvhA12 PRO 38 HG3 -0.01 0.04 0.10 -0.04 2.03 2.11 2kvhA12 PRO 38 HD2 -0.01 0.13 0.14 -0.04 3.68 3.89 2kvhA12 PRO 38 HD3 0.00 0.10 0.15 -0.04 3.65 3.87 2kvhA12 GLN 39 H -0.06 0.51 0.22 -0.55 8.47 8.60 2kvhA12 GLN 39 HA -0.08 0.11 0.64 -0.75 4.36 4.28 2kvhA12 GLN 39 HB2 -0.18 0.01 0.00 -0.04 2.15 1.94 2kvhA12 GLN 39 HB3 -0.20 0.01 -0.43 -0.04 2.02 1.36 2kvhA12 GLN 39 HG2 -0.28 -0.02 -0.11 -0.04 2.40 1.94 2kvhA12 GLN 39 HG3 -0.25 0.01 -0.48 -0.04 2.39 1.62 2kvhA12 GLN 39 HE21 -0.60 -0.03 -0.18 -0.04 6.97 6.12 2kvhA12 GLN 39 HE22 -1.42 0.06 -0.11 -0.04 7.69 6.17 2kvhA12 ARG 40 H -0.05 0.21 0.14 -0.55 8.46 8.21 2kvhA12 ARG 40 HA 0.02 0.20 0.88 -0.75 4.34 4.68 2kvhA12 ARG 40 HB2 0.01 0.14 -0.21 -0.04 1.90 1.79 2kvhA12 ARG 40 HB3 -0.01 -0.03 -0.22 -0.04 1.80 1.51 2kvhA12 ARG 40 HG2 -0.02 -0.08 0.06 -0.04 1.67 1.59 2kvhA12 ARG 40 HG3 -0.01 -0.00 -0.28 -0.04 1.67 1.34 2kvhA12 ARG 40 HD2 -0.02 0.06 -0.08 -0.04 3.22 3.14 2kvhA12 ARG 40 HD3 -0.02 -0.03 -0.07 -0.04 3.22 3.06 2kvhA12 SER 41 H 0.08 0.63 0.12 -0.55 8.46 8.75 2kvhA12 SER 41 HA 0.03 0.16 0.84 -0.75 4.49 4.76 2kvhA12 SER 41 HB2 0.06 -0.09 -0.08 -0.04 3.95 3.79 2kvhA12 SER 41 HB3 0.03 0.06 -0.27 -0.04 3.93 3.71 2kvhA12 ARG 42 H 0.06 0.02 0.15 -0.55 8.46 8.14 2kvhA12 ARG 42 HA 0.12 0.22 0.87 -0.75 4.34 4.79 2kvhA12 ARG 42 HB2 0.04 -0.05 0.14 -0.04 1.90 2.00 2kvhA12 ARG 42 HB3 0.06 0.00 -0.01 -0.04 1.80 1.81 2kvhA12 ARG 42 HG2 0.02 0.03 -0.11 -0.04 1.67 1.57 2kvhA12 ARG 42 HG3 0.02 0.01 -0.01 -0.04 1.67 1.65 2kvhA12 ARG 42 HD2 0.07 -0.04 0.03 -0.04 3.22 3.24 2kvhA12 ARG 42 HD3 0.00 0.04 0.03 -0.04 3.22 3.26 2kvhA12 ASP 43 H 0.08 -0.02 0.18 -0.55 8.40 8.08 2kvhA12 ASP 43 HA 0.13 0.33 0.92 -0.75 4.63 5.25 2kvhA12 ASP 43 HB2 0.06 0.08 0.05 -0.04 2.71 2.87 2kvhA12 ASP 43 HB3 0.06 -0.19 0.06 -0.04 2.70 2.59 2kvhA12 PHE 44 H 0.19 0.25 0.15 -0.55 8.34 8.37 2kvhA12 PHE 44 HA -0.01 0.14 0.34 -0.75 4.62 4.34 2kvhA12 PHE 44 HB2 -0.05 0.07 0.13 -0.04 3.15 3.27 2kvhA12 PHE 44 HB3 -0.02 -0.01 0.06 -0.04 3.06 3.06 2kvhA12 PHE 44 HD2 -0.04 0.01 -0.06 -0.04 7.28 7.15 2kvhA12 PHE 44 HE2 -0.03 0.04 -0.04 -0.04 7.38 7.30 2kvhA12 PHE 44 HZ -0.03 0.04 -0.03 -0.04 7.32 7.26 2kvhA12 SER 45 H 0.10 0.08 -0.20 -0.55 8.46 7.90 2kvhA12 SER 45 HA -0.06 0.11 0.36 -0.75 4.49 4.15 2kvhA12 SER 45 HB2 0.03 -0.05 0.11 -0.04 3.95 4.00 2kvhA12 SER 45 HB3 -0.00 0.07 -0.02 -0.04 3.93 3.94 2kvhA12 ALA 46 H -0.01 0.07 -0.17 -0.55 8.40 7.75 2kvhA12 ALA 46 HA -0.03 0.09 0.42 -0.75 4.34 4.07 2kvhA12 ALA 46 HB3 0.00 0.00 0.09 -0.04 1.41 1.46 2kvhA12 MET 47 H -0.07 0.33 -0.36 -0.55 8.47 7.82 2kvhA12 MET 47 HA 0.02 0.06 0.38 -0.75 4.52 4.22 2kvhA12 MET 47 HB2 0.04 0.02 -0.07 -0.04 2.15 2.10 2kvhA12 MET 47 HB3 -0.22 0.01 0.02 -0.04 2.03 1.80 2kvhA12 MET 47 HG2 0.09 -0.04 0.01 -0.04 2.63 2.66 2kvhA12 MET 47 HG3 0.12 0.09 -0.12 -0.04 2.56 2.60 2kvhA12 MET 47 HE3 0.13 0.01 -0.06 -0.04 2.10 2.13 2kvhA12 THR 48 H -0.41 0.71 -0.18 -0.55 8.28 7.85 2kvhA12 THR 48 HA -0.48 0.03 0.48 -0.75 4.39 3.67 2kvhA12 THR 48 HB -0.24 -0.03 -0.01 -0.04 4.32 4.00 2kvhA12 THR 48 HG23 -1.15 -0.04 -0.04 -0.04 1.22 -0.06 2kvhA12 LYS 49 H -0.14 0.51 0.02 -0.55 8.42 8.25 2kvhA12 LYS 49 HA -0.06 0.02 0.35 -0.75 4.32 3.87 2kvhA12 LYS 49 HB2 -0.03 0.08 0.09 -0.04 1.87 1.97 2kvhA12 LYS 49 HB3 -0.02 0.01 -0.00 -0.04 1.79 1.74 2kvhA12 LYS 49 HG2 -0.06 -0.05 0.08 -0.04 1.46 1.39 2kvhA12 LYS 49 HG3 -0.04 0.01 0.03 -0.04 1.46 1.42 2kvhA12 LYS 49 HD2 -0.02 -0.00 -0.01 -0.04 1.69 1.62 2kvhA12 LYS 49 HD3 -0.02 0.02 0.00 -0.04 1.68 1.64 2kvhA12 LYS 49 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 2kvhA12 LYS 49 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.88 2kvhA12 HIS 50 H -0.01 0.32 -0.55 -0.55 8.41 7.63 2kvhA12 HIS 50 HA -0.11 0.02 0.26 -0.75 4.63 4.05 2kvhA12 HIS 50 HB2 -0.11 -0.03 0.01 -0.04 3.26 3.10 2kvhA12 HIS 50 HB3 -0.12 0.18 0.08 -0.04 3.20 3.30 2kvhA12 HIS 50 HD2 -0.08 -0.00 -0.07 -0.04 6.97 6.77 2kvhA12 HIS 50 HE1 -1.89 -0.02 -0.07 -0.04 7.75 5.73 2kvhA12 LEU 51 H -0.31 0.41 -0.27 -0.55 8.37 7.66 2kvhA12 LEU 51 HA -0.33 0.00 0.49 -0.75 4.35 3.76 2kvhA12 LEU 51 HB2 -0.12 0.02 0.06 -0.04 1.64 1.56 2kvhA12 LEU 51 HB3 -0.11 -0.06 0.11 -0.04 1.64 1.54 2kvhA12 LEU 51 HG -0.30 0.23 0.37 -0.04 1.64 1.90 2kvhA12 LEU 51 HD13 -0.12 -0.05 0.03 -0.04 0.93 0.75 2kvhA12 LEU 51 HD23 -0.55 -0.00 0.03 -0.04 0.89 0.33 2kvhA12 ARG 52 H -0.09 0.44 -0.09 -0.55 8.46 8.17 2kvhA12 ARG 52 HA -0.01 0.03 0.49 -0.75 4.34 4.10 2kvhA12 ARG 52 HB2 -0.03 0.04 0.10 -0.04 1.90 1.96 2kvhA12 ARG 52 HB3 -0.01 -0.04 0.09 -0.04 1.80 1.80 2kvhA12 ARG 52 HG2 -0.05 -0.04 -0.02 -0.04 1.67 1.52 2kvhA12 ARG 52 HG3 -0.06 -0.05 -0.09 -0.04 1.67 1.43 2kvhA12 ARG 52 HD2 -0.02 -0.03 -0.00 -0.04 3.22 3.13 2kvhA12 ARG 52 HD3 -0.01 0.02 0.02 -0.04 3.22 3.21 2kvhA12 THR 53 H -0.00 0.38 -0.48 -0.55 8.28 7.63 2kvhA12 THR 53 HA 0.03 0.10 0.74 -0.75 4.39 4.49 2kvhA12 THR 53 HB 0.01 0.08 -0.07 -0.04 4.32 4.30 2kvhA12 THR 53 HG23 0.04 0.04 -0.15 -0.04 1.22 1.11 2kvhA12 HIS 54 H 0.09 0.15 -0.40 -0.55 8.41 7.71 2kvhA12 HIS 54 HA 0.15 -0.08 0.36 -0.75 4.63 4.30 2kvhA12 HIS 54 HB2 -0.02 0.38 0.25 -0.04 3.26 3.82 2kvhA12 HIS 54 HB3 0.02 -0.10 -0.06 -0.04 3.20 3.02 2kvhA12 HIS 54 HD2 -0.18 -0.04 0.09 -0.04 6.97 6.80 2kvhA12 HIS 54 HE1 0.13 0.22 0.12 -0.04 7.75 8.18 2kvhA12 GLY 55 H 0.33 0.06 0.11 -0.55 8.43 8.38 2kvhA12 GLY 55 HA2 0.07 0.18 0.34 -0.51 4.01 4.09 2kvhA12 GLY 55 HA3 0.09 -0.03 0.23 -0.51 4.01 3.79