============================================================================= 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 16 0.840 -8.270 3.999 -1.971 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wnnA11 GLU 1 HA -0.00 -0.12 0.22 -0.75 4.29 3.63 1wnnA11 GLU 1 HB2 -0.00 0.02 0.05 -0.04 2.09 2.11 1wnnA11 GLU 1 HB3 -0.00 -0.01 -0.11 -0.04 1.99 1.83 1wnnA11 GLU 1 HG2 -0.00 -0.05 -0.01 -0.04 2.34 2.24 1wnnA11 GLU 1 HG3 -0.00 0.03 0.00 -0.04 2.34 2.32 1wnnA11 THR 2 H -0.00 0.04 0.11 -0.55 8.28 7.88 1wnnA11 THR 2 HA -0.00 0.27 0.66 -0.75 4.39 4.57 1wnnA11 THR 2 HB -0.00 -0.04 0.14 -0.04 4.32 4.38 1wnnA11 THR 2 HG23 -0.00 0.05 0.03 -0.04 1.22 1.26 1wnnA11 PRO 3 HA 0.00 0.12 0.38 -0.51 4.44 4.43 1wnnA11 PRO 3 HB2 0.00 -0.01 0.10 -0.04 2.28 2.33 1wnnA11 PRO 3 HB3 0.00 0.08 0.11 -0.04 2.02 2.17 1wnnA11 PRO 3 HG2 0.00 0.07 0.12 -0.04 2.03 2.18 1wnnA11 PRO 3 HG3 0.00 0.11 0.13 -0.04 2.03 2.22 1wnnA11 PRO 3 HD2 0.00 0.07 0.24 -0.04 3.68 3.95 1wnnA11 PRO 3 HD3 0.00 0.24 0.26 -0.04 3.65 4.11 1wnnA11 ALA 4 H 0.00 0.15 -0.14 -0.55 8.40 7.86 1wnnA11 ALA 4 HA 0.00 0.10 0.41 -0.75 4.34 4.10 1wnnA11 ALA 4 HB3 0.00 0.04 0.05 -0.04 1.41 1.46 1wnnA11 GLN 5 H 0.00 0.04 -0.23 -0.55 8.47 7.73 1wnnA11 GLN 5 HA -0.00 0.07 0.36 -0.75 4.36 4.04 1wnnA11 GLN 5 HB2 -0.00 -0.07 0.16 -0.04 2.15 2.20 1wnnA11 GLN 5 HB3 -0.00 0.08 -0.03 -0.04 2.02 2.03 1wnnA11 GLN 5 HG2 -0.00 0.02 0.03 -0.04 2.40 2.41 1wnnA11 GLN 5 HG3 -0.00 -0.04 0.06 -0.04 2.39 2.37 1wnnA11 GLN 5 HE21 -0.00 -0.11 0.06 -0.04 6.97 6.88 1wnnA11 GLN 5 HE22 -0.00 0.06 0.02 -0.04 7.69 7.73 1wnnA11 ARG 6 H 0.00 0.62 -0.24 -0.55 8.46 8.29 1wnnA11 ARG 6 HA 0.00 0.06 0.41 -0.75 4.34 4.05 1wnnA11 ARG 6 HB2 0.00 0.16 0.01 -0.04 1.90 2.03 1wnnA11 ARG 6 HB3 0.00 -0.01 0.04 -0.04 1.80 1.79 1wnnA11 ARG 6 HG2 -0.00 -0.03 0.00 -0.04 1.67 1.60 1wnnA11 ARG 6 HG3 -0.00 0.08 -0.08 -0.04 1.67 1.63 1wnnA11 ARG 6 HD2 0.00 0.03 -0.04 -0.04 3.22 3.17 1wnnA11 ARG 6 HD3 0.00 -0.01 -0.05 -0.04 3.22 3.11 1wnnA11 GLN 7 H 0.00 0.66 0.09 -0.55 8.47 8.68 1wnnA11 GLN 7 HA 0.00 0.01 0.41 -0.75 4.36 4.03 1wnnA11 GLN 7 HB2 0.00 0.23 0.21 -0.04 2.15 2.56 1wnnA11 GLN 7 HB3 0.00 -0.01 -0.02 -0.04 2.02 1.96 1wnnA11 GLN 7 HG2 0.00 -0.01 0.04 -0.04 2.40 2.39 1wnnA11 GLN 7 HG3 0.00 -0.02 0.07 -0.04 2.39 2.40 1wnnA11 GLN 7 HE21 0.00 -0.00 0.04 -0.04 6.97 6.96 1wnnA11 GLN 7 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 1wnnA11 ALA 8 H 0.00 0.66 -0.21 -0.55 8.40 8.31 1wnnA11 ALA 8 HA 0.01 -0.02 0.40 -0.75 4.34 3.97 1wnnA11 ALA 8 HB3 0.00 0.01 0.09 -0.04 1.41 1.48 1wnnA11 ARG 9 H 0.00 0.44 -0.42 -0.55 8.46 7.93 1wnnA11 ARG 9 HA 0.00 -0.01 0.52 -0.75 4.34 4.10 1wnnA11 ARG 9 HB2 -0.00 0.29 0.28 -0.04 1.90 2.43 1wnnA11 ARG 9 HB3 0.00 0.02 0.10 -0.04 1.80 1.88 1wnnA11 ARG 9 HG2 -0.00 -0.06 0.04 -0.04 1.67 1.61 1wnnA11 ARG 9 HG3 -0.01 -0.03 0.08 -0.04 1.67 1.67 1wnnA11 ARG 9 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 1wnnA11 ARG 9 HD3 -0.00 0.03 0.01 -0.04 3.22 3.22 1wnnA11 LEU 10 H 0.00 0.51 -0.04 -0.55 8.37 8.31 1wnnA11 LEU 10 HA 0.01 0.01 0.44 -0.75 4.35 4.06 1wnnA11 LEU 10 HB2 0.01 0.07 0.10 -0.04 1.64 1.78 1wnnA11 LEU 10 HB3 0.01 -0.04 0.08 -0.04 1.64 1.65 1wnnA11 LEU 10 HG 0.00 0.14 0.07 -0.04 1.64 1.82 1wnnA11 LEU 10 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 1wnnA11 LEU 10 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.84 1wnnA11 LEU 11 H 0.01 0.54 -0.16 -0.55 8.37 8.21 1wnnA11 LEU 11 HA 0.01 0.04 0.44 -0.75 4.35 4.09 1wnnA11 LEU 11 HB2 0.01 0.08 0.12 -0.04 1.64 1.81 1wnnA11 LEU 11 HB3 0.01 0.06 0.09 -0.04 1.64 1.76 1wnnA11 LEU 11 HD13 0.01 -0.00 -0.07 -0.04 0.93 0.83 1wnnA11 LEU 11 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.85 1wnnA11 LEU 11 HG 0.01 -0.01 -0.01 -0.04 1.64 1.59 1wnnA11 ARG 12 H 0.01 0.56 -0.05 -0.55 8.46 8.43 1wnnA11 ARG 12 HA 0.03 0.02 0.46 -0.75 4.34 4.10 1wnnA11 ARG 12 HB2 0.01 0.14 0.25 -0.04 1.90 2.26 1wnnA11 ARG 12 HB3 0.01 -0.03 0.01 -0.04 1.80 1.76 1wnnA11 ARG 12 HG2 0.02 -0.05 0.06 -0.04 1.67 1.66 1wnnA11 ARG 12 HG3 0.01 0.02 0.05 -0.04 1.67 1.71 1wnnA11 ARG 12 HD2 0.01 -0.00 0.02 -0.04 3.22 3.21 1wnnA11 ARG 12 HD3 0.03 -0.02 0.04 -0.04 3.22 3.22 1wnnA11 MET 13 H 0.02 0.76 -0.06 -0.55 8.47 8.64 1wnnA11 MET 13 HA 0.03 0.00 0.41 -0.75 4.52 4.21 1wnnA11 MET 13 HB2 0.01 0.14 0.17 -0.04 2.15 2.43 1wnnA11 MET 13 HB3 0.02 -0.01 0.17 -0.04 2.03 2.17 1wnnA11 MET 13 HG2 0.02 -0.01 -0.10 -0.04 2.63 2.50 1wnnA11 MET 13 HG3 0.01 -0.03 0.05 -0.04 2.56 2.55 1wnnA11 MET 13 HE3 0.01 -0.00 -0.02 -0.04 2.10 2.04 1wnnA11 SER 14 H 0.03 0.58 -0.08 -0.55 8.46 8.44 1wnnA11 SER 14 HA 0.04 0.00 0.45 -0.75 4.49 4.23 1wnnA11 SER 14 HB2 0.02 0.32 0.23 -0.04 3.95 4.48 1wnnA11 SER 14 HB3 0.02 -0.00 -0.01 -0.04 3.93 3.89 1wnnA11 ALA 15 H 0.04 0.37 -0.47 -0.55 8.40 7.79 1wnnA11 ALA 15 HA 0.02 -0.01 0.41 -0.75 4.34 4.01 1wnnA11 ALA 15 HB3 0.04 0.03 0.17 -0.04 1.41 1.61 1wnnA11 TYR 16 H 0.15 0.63 0.04 -0.55 8.29 8.57 1wnnA11 TYR 16 HA 0.00 0.01 0.44 -0.75 4.56 4.25 1wnnA11 TYR 16 HB2 0.00 -0.03 0.13 -0.04 3.06 3.11 1wnnA11 TYR 16 HB3 0.00 0.10 0.13 -0.04 2.98 3.16 1wnnA11 TYR 16 HD2 0.00 0.03 -0.16 -0.04 7.15 6.97 1wnnA11 TYR 16 HE2 0.00 -0.01 -0.01 -0.04 6.85 6.78 1wnnA11 ALA 17 H 0.14 0.36 -0.35 -0.55 8.40 8.00 1wnnA11 ALA 17 HA 0.11 0.04 0.45 -0.75 4.34 4.20 1wnnA11 ALA 17 HB3 0.06 -0.02 0.13 -0.04 1.41 1.53 1wnnA11 ALA 18 H 0.02 0.73 0.06 -0.55 8.40 8.66 1wnnA11 ALA 18 HA -0.01 -0.01 0.33 -0.75 4.34 3.90 1wnnA11 ALA 18 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.44 1wnnA11 LYS 19 H -0.05 0.43 -0.34 -0.55 8.42 7.91 1wnnA11 LYS 19 HA -0.06 -0.05 0.38 -0.75 4.32 3.84 1wnnA11 LYS 19 HB2 -0.15 0.11 0.20 -0.04 1.87 1.98 1wnnA11 LYS 19 HB3 -0.17 -0.08 -0.03 -0.04 1.79 1.47 1wnnA11 LYS 19 HG2 -0.05 -0.06 0.04 -0.04 1.46 1.36 1wnnA11 LYS 19 HG3 -0.03 0.10 0.02 -0.04 1.46 1.50 1wnnA11 LYS 19 HD2 -0.03 -0.05 -0.04 -0.04 1.69 1.54 1wnnA11 LYS 19 HD3 -0.08 -0.01 -0.01 -0.04 1.68 1.54 1wnnA11 LYS 19 HE2 -0.03 -0.01 0.00 -0.04 2.99 2.91 1wnnA11 LYS 19 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.93 1wnnA11 ARG 20 H -0.21 0.50 -0.25 -0.55 8.46 7.95 1wnnA11 ARG 20 HA -0.12 0.06 0.91 -0.75 4.34 4.44 1wnnA11 ARG 20 HB2 -0.56 0.02 0.10 -0.04 1.90 1.42 1wnnA11 ARG 20 HB3 -0.18 -0.04 0.14 -0.04 1.80 1.68 1wnnA11 ARG 20 HG2 -0.15 0.01 0.01 -0.04 1.67 1.50 1wnnA11 ARG 20 HG3 -0.16 -0.06 -0.01 -0.04 1.67 1.40 1wnnA11 ARG 20 HD2 -0.06 0.07 -0.28 -0.04 3.22 2.91 1wnnA11 ARG 20 HD3 -0.05 -0.02 -0.06 -0.04 3.22 3.05 1wnnA11 GLN 21 H -0.05 0.23 0.07 -0.55 8.47 8.18 1wnnA11 GLN 21 HA -0.02 0.06 0.82 -0.75 4.36 4.46 1wnnA11 GLN 21 HB2 -0.03 0.17 -0.22 -0.04 2.15 2.04 1wnnA11 GLN 21 HB3 -0.02 0.15 -0.01 -0.04 2.02 2.10 1wnnA11 GLN 21 HG2 -0.01 -0.02 -0.00 -0.04 2.40 2.33 1wnnA11 GLN 21 HG3 -0.00 -0.08 0.13 -0.04 2.39 2.40 1wnnA11 GLN 21 HE21 -0.00 -0.04 -0.01 -0.04 6.97 6.87 1wnnA11 GLN 21 HE22 -0.00 -0.06 -0.02 -0.04 7.69 7.56 1wnnA11 ALA 22 H -0.00 0.16 0.11 -0.55 8.40 8.12 1wnnA11 ALA 22 HA -0.01 0.07 0.40 -0.75 4.34 4.05 1wnnA11 ALA 22 HB3 0.00 -0.00 0.07 -0.04 1.41 1.44 1wnnA11 SER 23 H -0.01 0.05 -0.33 -0.55 8.46 7.63 1wnnA11 SER 23 HA -0.00 0.25 0.71 -0.75 4.49 4.69 1wnnA11 SER 23 HB2 -0.00 -0.04 -0.06 -0.04 3.95 3.81 1wnnA11 SER 23 HB3 -0.00 0.02 0.03 -0.04 3.93 3.93