============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 10 0.840 -8.695 3.652 25.773 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nybA9 GLU 8 HA 0.00 -0.02 0.19 -0.75 4.29 3.71 1nybA9 GLU 8 HB2 -0.00 -0.03 -0.06 -0.04 2.09 1.96 1nybA9 GLU 8 HB3 -0.00 0.02 0.03 -0.04 1.99 2.00 1nybA9 GLU 8 HG2 -0.00 0.02 0.02 -0.04 2.34 2.34 1nybA9 GLU 8 HG3 -0.00 0.03 0.04 -0.04 2.34 2.37 1nybA9 SER 9 H 0.00 0.15 0.08 -0.55 8.46 8.14 1nybA9 SER 9 HA 0.01 -0.03 0.51 -0.75 4.49 4.22 1nybA9 SER 9 HB2 0.00 0.07 0.10 -0.04 3.95 4.08 1nybA9 SER 9 HB3 0.00 0.10 0.09 -0.04 3.93 4.08 1nybA9 LYS 10 H 0.01 0.06 0.23 -0.55 8.42 8.16 1nybA9 LYS 10 HA 0.01 0.23 0.61 -0.75 4.32 4.42 1nybA9 LYS 10 HB2 0.01 0.11 0.15 -0.04 1.87 2.10 1nybA9 LYS 10 HB3 0.01 -0.21 0.12 -0.04 1.79 1.67 1nybA9 LYS 10 HG2 0.01 -0.03 0.05 -0.04 1.46 1.44 1nybA9 LYS 10 HG3 0.01 0.10 0.11 -0.04 1.46 1.64 1nybA9 LYS 10 HD2 0.01 -0.11 0.02 -0.04 1.69 1.57 1nybA9 LYS 10 HD3 0.01 0.03 0.02 -0.04 1.68 1.70 1nybA9 LYS 10 HE2 0.01 0.01 0.03 -0.04 2.99 3.00 1nybA9 LYS 10 HE3 0.01 -0.00 0.02 -0.04 2.99 2.97 1nybA9 GLY 11 H 0.01 -0.02 -0.22 -0.55 8.43 7.65 1nybA9 GLY 11 HA2 0.01 0.04 0.24 -0.51 4.01 3.78 1nybA9 GLY 11 HA3 0.01 0.20 0.53 -0.51 4.01 4.24 1nybA9 THR 12 H 0.01 -0.06 -0.18 -0.55 8.28 7.50 1nybA9 THR 12 HA 0.01 0.28 0.72 -0.75 4.39 4.65 1nybA9 THR 12 HB 0.01 -0.05 0.11 -0.04 4.32 4.35 1nybA9 THR 12 HG23 0.01 0.09 -0.12 -0.04 1.22 1.16 1nybA9 ALA 13 H 0.01 0.27 0.15 -0.55 8.40 8.29 1nybA9 ALA 13 HA 0.04 0.10 0.33 -0.75 4.34 4.05 1nybA9 ALA 13 HB3 0.01 0.05 0.11 -0.04 1.41 1.54 1nybA9 LYS 14 H 0.03 0.09 -0.22 -0.55 8.42 7.76 1nybA9 LYS 14 HA 0.08 0.13 0.53 -0.75 4.32 4.30 1nybA9 LYS 14 HB2 0.04 0.08 0.06 -0.04 1.87 2.01 1nybA9 LYS 14 HB3 0.02 0.04 0.08 -0.04 1.79 1.90 1nybA9 LYS 14 HG2 0.02 -0.13 0.02 -0.04 1.46 1.33 1nybA9 LYS 14 HG3 0.02 0.04 -0.05 -0.04 1.46 1.43 1nybA9 LYS 14 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 1nybA9 LYS 14 HD3 0.01 0.03 0.01 -0.04 1.68 1.68 1nybA9 LYS 14 HE2 0.02 0.01 -0.02 -0.04 2.99 2.95 1nybA9 LYS 14 HE3 0.02 0.00 -0.00 -0.04 2.99 2.97 1nybA9 SER 15 H 0.03 0.10 -0.16 -0.55 8.46 7.89 1nybA9 SER 15 HA 0.02 0.13 0.52 -0.75 4.49 4.41 1nybA9 SER 15 HB2 0.02 0.05 0.20 -0.04 3.95 4.17 1nybA9 SER 15 HB3 0.01 0.07 0.10 -0.04 3.93 4.07 1nybA9 ARG 16 H 0.04 0.53 -0.06 -0.55 8.46 8.42 1nybA9 ARG 16 HA 0.02 0.05 0.41 -0.75 4.34 4.06 1nybA9 ARG 16 HB2 0.06 0.03 0.09 -0.04 1.90 2.04 1nybA9 ARG 16 HB3 0.05 0.03 -0.03 -0.04 1.80 1.81 1nybA9 ARG 16 HG2 0.02 0.00 -0.05 -0.04 1.67 1.60 1nybA9 ARG 16 HG3 0.03 0.03 -0.24 -0.04 1.67 1.45 1nybA9 ARG 16 HD2 0.03 0.02 -0.05 -0.04 3.22 3.18 1nybA9 ARG 16 HD3 0.02 0.04 -0.08 -0.04 3.22 3.16 1nybA9 TYR 17 H 0.16 0.58 -0.11 -0.55 8.29 8.38 1nybA9 TYR 17 HA 0.00 0.04 0.44 -0.75 4.56 4.28 1nybA9 TYR 17 HB2 0.00 0.06 0.14 -0.04 3.06 3.22 1nybA9 TYR 17 HB3 0.00 0.04 0.13 -0.04 2.98 3.11 1nybA9 TYR 17 HD2 0.00 0.01 -0.04 -0.04 7.15 7.07 1nybA9 TYR 17 HE2 0.00 0.02 -0.02 -0.04 6.85 6.81 1nybA9 LYS 18 H 0.08 0.52 -0.10 -0.55 8.42 8.36 1nybA9 LYS 18 HA -0.04 0.01 0.47 -0.75 4.32 4.01 1nybA9 LYS 18 HB2 0.04 0.10 0.18 -0.04 1.87 2.14 1nybA9 LYS 18 HB3 0.01 0.03 0.17 -0.04 1.79 1.95 1nybA9 LYS 18 HG2 -0.01 -0.01 -0.05 -0.04 1.46 1.35 1nybA9 LYS 18 HG3 0.00 -0.01 0.06 -0.04 1.46 1.47 1nybA9 LYS 18 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 1nybA9 LYS 18 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1nybA9 LYS 18 HE2 0.03 -0.00 -0.00 -0.04 2.99 2.97 1nybA9 LYS 18 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 1nybA9 ALA 19 H -0.02 0.52 -0.21 -0.55 8.40 8.14 1nybA9 ALA 19 HA -0.04 0.01 0.47 -0.75 4.34 4.03 1nybA9 ALA 19 HB3 -0.02 0.04 0.12 -0.04 1.41 1.51 1nybA9 ARG 20 H -0.13 0.38 -0.15 -0.55 8.46 8.01 1nybA9 ARG 20 HA -0.10 0.01 0.53 -0.75 4.34 4.02 1nybA9 ARG 20 HB2 -0.48 0.12 0.20 -0.04 1.90 1.70 1nybA9 ARG 20 HB3 -0.21 -0.03 0.04 -0.04 1.80 1.56 1nybA9 ARG 20 HG2 -0.06 0.18 0.08 -0.04 1.67 1.83 1nybA9 ARG 20 HG3 -0.03 -0.04 0.01 -0.04 1.67 1.57 1nybA9 ARG 20 HD2 -0.05 -0.02 -0.01 -0.04 3.22 3.10 1nybA9 ARG 20 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.14 1nybA9 ARG 21 H -0.32 0.60 -0.04 -0.55 8.46 8.15 1nybA9 ARG 21 HA -0.15 0.01 0.46 -0.75 4.34 3.91 1nybA9 ARG 21 HB2 -0.13 0.07 0.15 -0.04 1.90 1.95 1nybA9 ARG 21 HB3 -0.08 -0.02 0.07 -0.04 1.80 1.72 1nybA9 ARG 21 HG2 -0.73 0.11 0.04 -0.04 1.67 1.04 1nybA9 ARG 21 HG3 -0.08 -0.04 -0.01 -0.04 1.67 1.49 1nybA9 ARG 21 HD2 -0.20 -0.01 -0.04 -0.04 3.22 2.93 1nybA9 ARG 21 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1nybA9 ALA 22 H -0.09 0.50 -0.20 -0.55 8.40 8.06 1nybA9 ALA 22 HA -0.04 0.04 0.62 -0.75 4.34 4.21 1nybA9 ALA 22 HB3 -0.03 0.02 0.12 -0.04 1.41 1.48 1nybA9 GLU 23 H -0.06 0.60 0.02 -0.55 8.60 8.62 1nybA9 GLU 23 HA -0.03 0.00 0.47 -0.75 4.29 3.98 1nybA9 GLU 23 HB2 -0.05 0.11 0.21 -0.04 2.09 2.31 1nybA9 GLU 23 HB3 -0.03 -0.05 0.07 -0.04 1.99 1.94 1nybA9 GLU 23 HG2 -0.03 0.11 0.10 -0.04 2.34 2.47 1nybA9 GLU 23 HG3 -0.03 -0.04 0.02 -0.04 2.34 2.24 1nybA9 LEU 24 H -0.06 0.49 -0.29 -0.55 8.37 7.95 1nybA9 LEU 24 HA -0.03 0.00 0.34 -0.75 4.35 3.91 1nybA9 LEU 24 HB2 -0.07 0.06 0.09 -0.04 1.64 1.68 1nybA9 LEU 24 HB3 -0.05 0.23 0.06 -0.04 1.64 1.84 1nybA9 LEU 24 HG -0.02 -0.03 -0.11 -0.04 1.64 1.44 1nybA9 LEU 24 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 1nybA9 LEU 24 HD23 -0.03 -0.00 -0.02 -0.04 0.89 0.80 1nybA9 ILE 25 H -0.03 0.44 -0.48 -0.55 8.25 7.63 1nybA9 ILE 25 HA -0.01 -0.01 0.36 -0.75 4.18 3.77 1nybA9 ILE 25 HB -0.02 0.13 0.14 -0.04 1.89 2.10 1nybA9 ILE 25 HG12 -0.01 -0.07 0.06 -0.04 1.49 1.43 1nybA9 ILE 25 HG13 -0.02 0.13 0.16 -0.04 1.21 1.43 1nybA9 ILE 25 HG23 -0.01 -0.02 -0.05 -0.04 0.93 0.81 1nybA9 ILE 25 HD13 -0.02 -0.01 0.08 -0.04 0.88 0.89 1nybA9 ALA 26 H -0.02 0.41 -0.23 -0.55 8.40 8.01 1nybA9 ALA 26 HA -0.01 0.01 0.33 -0.75 4.34 3.92 1nybA9 ALA 26 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 1nybA9 GLU 27 H -0.01 0.45 -0.48 -0.55 8.60 8.01 1nybA9 GLU 27 HA -0.01 0.13 0.78 -0.75 4.29 4.44 1nybA9 GLU 27 HB2 -0.01 0.10 0.08 -0.04 2.09 2.22 1nybA9 GLU 27 HB3 -0.01 -0.04 0.12 -0.04 1.99 2.02 1nybA9 GLU 27 HG2 -0.01 0.03 -0.07 -0.04 2.34 2.25 1nybA9 GLU 27 HG3 -0.01 -0.03 -0.17 -0.04 2.34 2.09 1nybA9 ARG 28 H -0.01 0.29 0.03 -0.55 8.46 8.22 1nybA9 ARG 28 HA -0.00 0.15 0.81 -0.75 4.34 4.54 1nybA9 ARG 28 HB2 -0.00 -0.05 0.10 -0.04 1.90 1.91 1nybA9 ARG 28 HB3 -0.01 -0.00 -0.13 -0.04 1.80 1.63 1nybA9 ARG 28 HG2 -0.01 -0.05 -0.13 -0.04 1.67 1.44 1nybA9 ARG 28 HG3 -0.01 0.11 -0.03 -0.04 1.67 1.70 1nybA9 ARG 28 HD2 -0.01 -0.04 -0.09 -0.04 3.22 3.04 1nybA9 ARG 28 HD3 -0.01 0.04 -0.44 -0.04 3.22 2.77 1nybA9 ARG 29 H -0.01 0.39 0.11 -0.55 8.46 8.40 1nybA9 ARG 29 HA -0.00 0.06 0.34 -0.75 4.34 3.98 1nybA9 ARG 29 HB2 -0.01 0.06 0.06 -0.04 1.90 1.97 1nybA9 ARG 29 HB3 -0.01 0.02 0.04 -0.04 1.80 1.82 1nybA9 ARG 29 HG2 -0.00 -0.01 0.03 -0.04 1.67 1.64 1nybA9 ARG 29 HG3 -0.00 -0.01 0.04 -0.04 1.67 1.65 1nybA9 ARG 29 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 1nybA9 ARG 29 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.17