============================================================================= 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 -9.498 2.644 -1.307 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wnnA12 GLU 1 HA 0.00 -0.11 0.22 -0.75 4.29 3.65 1wnnA12 GLU 1 HB2 0.00 0.01 0.05 -0.04 2.09 2.12 1wnnA12 GLU 1 HB3 0.00 -0.00 0.09 -0.04 1.99 2.04 1wnnA12 GLU 1 HG2 0.00 0.00 -0.08 -0.04 2.34 2.23 1wnnA12 GLU 1 HG3 0.00 -0.03 -0.12 -0.04 2.34 2.15 1wnnA12 THR 2 H 0.00 0.07 0.13 -0.55 8.28 7.94 1wnnA12 THR 2 HA 0.00 0.33 0.96 -0.75 4.39 4.93 1wnnA12 THR 2 HB 0.00 0.14 0.03 -0.04 4.32 4.45 1wnnA12 THR 2 HG23 0.00 -0.05 0.07 -0.04 1.22 1.19 1wnnA12 PRO 3 HA 0.00 0.10 0.38 -0.51 4.44 4.42 1wnnA12 PRO 3 HB2 0.00 -0.00 0.10 -0.04 2.28 2.34 1wnnA12 PRO 3 HB3 0.00 0.08 0.10 -0.04 2.02 2.16 1wnnA12 PRO 3 HG2 0.00 0.08 0.12 -0.04 2.03 2.19 1wnnA12 PRO 3 HG3 0.00 0.10 0.11 -0.04 2.03 2.21 1wnnA12 PRO 3 HD2 0.00 0.09 0.24 -0.04 3.68 3.97 1wnnA12 PRO 3 HD3 0.00 0.28 0.26 -0.04 3.65 4.15 1wnnA12 ALA 4 H 0.00 0.18 -0.11 -0.55 8.40 7.92 1wnnA12 ALA 4 HA 0.00 0.09 0.37 -0.75 4.34 4.05 1wnnA12 ALA 4 HB3 0.00 0.04 0.05 -0.04 1.41 1.46 1wnnA12 GLN 5 H 0.00 0.08 -0.36 -0.55 8.47 7.64 1wnnA12 GLN 5 HA 0.00 0.07 0.44 -0.75 4.36 4.11 1wnnA12 GLN 5 HB2 0.00 -0.01 0.12 -0.04 2.15 2.22 1wnnA12 GLN 5 HB3 0.00 0.09 0.21 -0.04 2.02 2.28 1wnnA12 GLN 5 HG2 0.00 -0.02 0.04 -0.04 2.40 2.37 1wnnA12 GLN 5 HG3 0.00 0.03 0.03 -0.04 2.39 2.42 1wnnA12 GLN 5 HE21 0.00 -0.17 0.08 -0.04 6.97 6.84 1wnnA12 GLN 5 HE22 0.00 0.05 -0.02 -0.04 7.69 7.67 1wnnA12 ARG 6 H 0.00 0.55 -0.02 -0.55 8.46 8.44 1wnnA12 ARG 6 HA 0.00 0.04 0.40 -0.75 4.34 4.03 1wnnA12 ARG 6 HB2 0.00 0.04 0.06 -0.04 1.90 1.96 1wnnA12 ARG 6 HB3 0.00 0.03 0.13 -0.04 1.80 1.92 1wnnA12 ARG 6 HG2 0.00 0.01 -0.07 -0.04 1.67 1.57 1wnnA12 ARG 6 HG3 0.00 -0.03 0.02 -0.04 1.67 1.62 1wnnA12 ARG 6 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.16 1wnnA12 ARG 6 HD3 0.00 0.01 -0.05 -0.04 3.22 3.15 1wnnA12 GLN 7 H 0.00 0.70 0.01 -0.55 8.47 8.63 1wnnA12 GLN 7 HA 0.00 0.02 0.41 -0.75 4.36 4.04 1wnnA12 GLN 7 HB2 0.00 0.12 0.12 -0.04 2.15 2.35 1wnnA12 GLN 7 HB3 0.00 -0.01 -0.02 -0.04 2.02 1.95 1wnnA12 GLN 7 HG2 0.00 -0.03 0.04 -0.04 2.40 2.37 1wnnA12 GLN 7 HG3 0.00 -0.01 0.00 -0.04 2.39 2.34 1wnnA12 GLN 7 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 1wnnA12 GLN 7 HE22 0.00 0.01 0.00 -0.04 7.69 7.67 1wnnA12 ALA 8 H 0.00 0.44 -0.41 -0.55 8.40 7.89 1wnnA12 ALA 8 HA 0.00 -0.01 0.44 -0.75 4.34 4.03 1wnnA12 ALA 8 HB3 0.00 0.03 0.17 -0.04 1.41 1.58 1wnnA12 ARG 9 H 0.00 0.65 0.05 -0.55 8.46 8.61 1wnnA12 ARG 9 HA 0.01 -0.00 0.43 -0.75 4.34 4.02 1wnnA12 ARG 9 HB2 0.00 0.17 0.20 -0.04 1.90 2.23 1wnnA12 ARG 9 HB3 0.01 0.00 -0.01 -0.04 1.80 1.76 1wnnA12 ARG 9 HG2 0.01 -0.02 0.06 -0.04 1.67 1.67 1wnnA12 ARG 9 HG3 0.00 -0.02 0.07 -0.04 1.67 1.67 1wnnA12 ARG 9 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 1wnnA12 ARG 9 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 1wnnA12 LEU 10 H 0.01 0.45 -0.40 -0.55 8.37 7.88 1wnnA12 LEU 10 HA 0.01 -0.00 0.42 -0.75 4.35 4.02 1wnnA12 LEU 10 HB2 0.01 0.16 0.24 -0.04 1.64 2.01 1wnnA12 LEU 10 HB3 0.01 -0.05 0.01 -0.04 1.64 1.57 1wnnA12 LEU 10 HG 0.01 0.15 0.04 -0.04 1.64 1.80 1wnnA12 LEU 10 HD13 0.00 -0.05 -0.24 -0.04 0.93 0.61 1wnnA12 LEU 10 HD23 0.01 -0.02 0.01 -0.04 0.89 0.84 1wnnA12 LEU 11 H 0.01 0.64 -0.02 -0.55 8.37 8.45 1wnnA12 LEU 11 HA 0.01 0.01 0.44 -0.75 4.35 4.06 1wnnA12 LEU 11 HB2 0.01 0.12 0.19 -0.04 1.64 1.92 1wnnA12 LEU 11 HB3 0.01 0.05 0.10 -0.04 1.64 1.76 1wnnA12 LEU 11 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 1wnnA12 LEU 11 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 1wnnA12 LEU 11 HG 0.01 -0.01 0.02 -0.04 1.64 1.61 1wnnA12 ARG 12 H 0.01 0.57 -0.10 -0.55 8.46 8.39 1wnnA12 ARG 12 HA 0.03 0.01 0.43 -0.75 4.34 4.06 1wnnA12 ARG 12 HB2 0.01 0.07 0.20 -0.04 1.90 2.14 1wnnA12 ARG 12 HB3 0.01 -0.02 0.01 -0.04 1.80 1.76 1wnnA12 ARG 12 HG2 0.01 -0.03 0.04 -0.04 1.67 1.65 1wnnA12 ARG 12 HG3 0.00 -0.01 -0.02 -0.04 1.67 1.60 1wnnA12 ARG 12 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.17 1wnnA12 ARG 12 HD3 0.00 -0.02 0.04 -0.04 3.22 3.20 1wnnA12 MET 13 H 0.03 0.74 -0.09 -0.55 8.47 8.61 1wnnA12 MET 13 HA 0.07 0.00 0.43 -0.75 4.52 4.27 1wnnA12 MET 13 HB2 0.02 0.30 0.23 -0.04 2.15 2.67 1wnnA12 MET 13 HB3 0.03 -0.01 0.09 -0.04 2.03 2.10 1wnnA12 MET 13 HG2 0.03 -0.03 0.00 -0.04 2.63 2.59 1wnnA12 MET 13 HG3 0.05 -0.03 0.08 -0.04 2.56 2.61 1wnnA12 MET 13 HE3 0.02 0.02 0.03 -0.04 2.10 2.13 1wnnA12 SER 14 H 0.03 0.63 -0.00 -0.55 8.46 8.56 1wnnA12 SER 14 HA 0.01 -0.01 0.46 -0.75 4.49 4.20 1wnnA12 SER 14 HB2 0.01 0.19 0.18 -0.04 3.95 4.30 1wnnA12 SER 14 HB3 0.01 -0.03 0.01 -0.04 3.93 3.88 1wnnA12 ALA 15 H 0.04 0.43 -0.44 -0.55 8.40 7.88 1wnnA12 ALA 15 HA 0.03 -0.02 0.42 -0.75 4.34 4.01 1wnnA12 ALA 15 HB3 0.05 0.01 0.16 -0.04 1.41 1.58 1wnnA12 TYR 16 H 0.16 0.63 0.08 -0.55 8.29 8.61 1wnnA12 TYR 16 HA 0.00 0.00 0.43 -0.75 4.56 4.24 1wnnA12 TYR 16 HB2 0.00 -0.04 0.14 -0.04 3.06 3.13 1wnnA12 TYR 16 HB3 0.00 0.07 0.13 -0.04 2.98 3.14 1wnnA12 TYR 16 HD2 0.00 -0.01 0.01 -0.04 7.15 7.11 1wnnA12 TYR 16 HE2 0.00 -0.02 -0.01 -0.04 6.85 6.77 1wnnA12 ALA 17 H 0.05 0.37 -0.37 -0.55 8.40 7.91 1wnnA12 ALA 17 HA -0.14 0.02 0.46 -0.75 4.34 3.93 1wnnA12 ALA 17 HB3 -0.01 -0.03 0.14 -0.04 1.41 1.47 1wnnA12 ALA 18 H -0.02 0.52 0.08 -0.55 8.40 8.42 1wnnA12 ALA 18 HA -0.04 -0.02 0.33 -0.75 4.34 3.86 1wnnA12 ALA 18 HB3 -0.01 -0.00 0.10 -0.04 1.41 1.45 1wnnA12 LYS 19 H -0.03 0.44 -0.31 -0.55 8.42 7.96 1wnnA12 LYS 19 HA -0.02 -0.06 0.40 -0.75 4.32 3.89 1wnnA12 LYS 19 HB2 0.02 0.04 0.13 -0.04 1.87 2.02 1wnnA12 LYS 19 HB3 0.01 -0.00 0.15 -0.04 1.79 1.91 1wnnA12 LYS 19 HG2 0.02 0.00 -0.18 -0.04 1.46 1.26 1wnnA12 LYS 19 HG3 0.02 -0.07 0.03 -0.04 1.46 1.40 1wnnA12 LYS 19 HD2 0.08 -0.01 -0.07 -0.04 1.69 1.65 1wnnA12 LYS 19 HD3 0.14 -0.01 -0.05 -0.04 1.68 1.71 1wnnA12 LYS 19 HE2 0.06 -0.04 -0.03 -0.04 2.99 2.95 1wnnA12 LYS 19 HE3 0.04 -0.00 -0.02 -0.04 2.99 2.96 1wnnA12 ARG 20 H -0.23 0.66 -0.17 -0.55 8.46 8.17 1wnnA12 ARG 20 HA -0.12 0.06 0.82 -0.75 4.34 4.34 1wnnA12 ARG 20 HB2 -0.24 -0.06 -0.05 -0.04 1.90 1.50 1wnnA12 ARG 20 HB3 -0.44 -0.06 -0.08 -0.04 1.80 1.18 1wnnA12 ARG 20 HG2 -0.04 0.11 0.05 -0.04 1.67 1.74 1wnnA12 ARG 20 HG3 0.02 -0.07 -0.04 -0.04 1.67 1.53 1wnnA12 ARG 20 HD2 -0.10 0.05 -0.11 -0.04 3.22 3.02 1wnnA12 ARG 20 HD3 -0.03 -0.02 0.03 -0.04 3.22 3.16 1wnnA12 GLN 21 H -0.10 0.11 0.07 -0.55 8.47 8.00 1wnnA12 GLN 21 HA -0.12 0.10 0.63 -0.75 4.36 4.22 1wnnA12 GLN 21 HB2 -0.06 -0.01 0.15 -0.04 2.15 2.19 1wnnA12 GLN 21 HB3 -0.05 0.08 0.16 -0.04 2.02 2.17 1wnnA12 GLN 21 HG2 -0.05 -0.09 0.02 -0.04 2.40 2.24 1wnnA12 GLN 21 HG3 -0.05 0.02 0.01 -0.04 2.39 2.33 1wnnA12 GLN 21 HE21 -0.02 -0.10 -0.01 -0.04 6.97 6.80 1wnnA12 GLN 21 HE22 -0.03 0.43 -0.05 -0.04 7.69 8.00 1wnnA12 ALA 22 H -0.17 0.35 0.25 -0.55 8.40 8.29 1wnnA12 ALA 22 HA -0.04 0.05 0.34 -0.75 4.34 3.93 1wnnA12 ALA 22 HB3 0.01 -0.01 0.06 -0.04 1.41 1.43 1wnnA12 SER 23 H -0.04 0.02 -0.31 -0.55 8.46 7.59 1wnnA12 SER 23 HA -0.00 0.15 0.35 -0.75 4.49 4.23 1wnnA12 SER 23 HB2 -0.01 -0.03 0.02 -0.04 3.95 3.89 1wnnA12 SER 23 HB3 -0.02 0.02 0.02 -0.04 3.93 3.91