============================================================================= 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 -8.399 -0.558 -2.832 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wnnA13 GLU 1 HA -0.00 -0.12 0.22 -0.75 4.29 3.63 1wnnA13 GLU 1 HB2 -0.00 -0.00 0.03 -0.04 2.09 2.08 1wnnA13 GLU 1 HB3 -0.00 -0.01 -0.06 -0.04 1.99 1.87 1wnnA13 GLU 1 HG2 -0.00 -0.01 0.03 -0.04 2.34 2.31 1wnnA13 GLU 1 HG3 -0.00 0.01 0.02 -0.04 2.34 2.33 1wnnA13 THR 2 H -0.00 0.04 0.11 -0.55 8.28 7.88 1wnnA13 THR 2 HA -0.00 0.31 0.82 -0.75 4.39 4.77 1wnnA13 THR 2 HB -0.00 -0.00 0.15 -0.04 4.32 4.43 1wnnA13 THR 2 HG23 -0.00 0.04 -0.01 -0.04 1.22 1.20 1wnnA13 PRO 3 HA 0.00 0.13 0.38 -0.51 4.44 4.44 1wnnA13 PRO 3 HB2 0.00 -0.00 0.09 -0.04 2.28 2.33 1wnnA13 PRO 3 HB3 0.00 0.08 0.11 -0.04 2.02 2.17 1wnnA13 PRO 3 HG2 0.00 0.07 0.12 -0.04 2.03 2.18 1wnnA13 PRO 3 HG3 0.00 0.11 0.12 -0.04 2.03 2.22 1wnnA13 PRO 3 HD2 0.00 0.07 0.24 -0.04 3.68 3.95 1wnnA13 PRO 3 HD3 -0.00 0.26 0.27 -0.04 3.65 4.14 1wnnA13 ALA 4 H 0.00 0.17 -0.12 -0.55 8.40 7.90 1wnnA13 ALA 4 HA 0.00 0.10 0.41 -0.75 4.34 4.10 1wnnA13 ALA 4 HB3 0.00 0.04 0.06 -0.04 1.41 1.47 1wnnA13 GLN 5 H -0.00 0.07 -0.23 -0.55 8.47 7.76 1wnnA13 GLN 5 HA -0.00 0.05 0.39 -0.75 4.36 4.05 1wnnA13 GLN 5 HB2 -0.00 -0.11 0.16 -0.04 2.15 2.16 1wnnA13 GLN 5 HB3 -0.00 0.09 -0.02 -0.04 2.02 2.05 1wnnA13 GLN 5 HG2 -0.00 -0.01 0.06 -0.04 2.40 2.41 1wnnA13 GLN 5 HG3 -0.00 0.02 0.05 -0.04 2.39 2.42 1wnnA13 GLN 5 HE21 -0.00 -0.00 -0.03 -0.04 6.97 6.89 1wnnA13 GLN 5 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.65 1wnnA13 ARG 6 H 0.00 0.41 -0.37 -0.55 8.46 7.95 1wnnA13 ARG 6 HA -0.00 0.06 0.43 -0.75 4.34 4.07 1wnnA13 ARG 6 HB2 0.00 0.11 0.18 -0.04 1.90 2.14 1wnnA13 ARG 6 HB3 0.00 -0.01 -0.03 -0.04 1.80 1.72 1wnnA13 ARG 6 HG2 -0.00 -0.04 -0.08 -0.04 1.67 1.52 1wnnA13 ARG 6 HG3 -0.00 0.03 -0.12 -0.04 1.67 1.53 1wnnA13 ARG 6 HD2 0.00 -0.00 -0.04 -0.04 3.22 3.14 1wnnA13 ARG 6 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 1wnnA13 GLN 7 H 0.00 0.61 0.07 -0.55 8.47 8.61 1wnnA13 GLN 7 HA 0.00 0.03 0.43 -0.75 4.36 4.07 1wnnA13 GLN 7 HB2 0.00 0.03 0.14 -0.04 2.15 2.28 1wnnA13 GLN 7 HB3 0.00 0.05 0.15 -0.04 2.02 2.18 1wnnA13 GLN 7 HG2 0.00 -0.06 0.08 -0.04 2.40 2.39 1wnnA13 GLN 7 HG3 0.00 0.01 0.03 -0.04 2.39 2.39 1wnnA13 GLN 7 HE21 0.00 0.00 -0.01 -0.04 6.97 6.92 1wnnA13 GLN 7 HE22 0.00 0.00 -0.02 -0.04 7.69 7.63 1wnnA13 ALA 8 H 0.00 0.64 -0.20 -0.55 8.40 8.30 1wnnA13 ALA 8 HA 0.00 0.01 0.41 -0.75 4.34 4.02 1wnnA13 ALA 8 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 1wnnA13 ARG 9 H 0.00 0.59 -0.08 -0.55 8.46 8.42 1wnnA13 ARG 9 HA 0.00 -0.00 0.43 -0.75 4.34 4.02 1wnnA13 ARG 9 HB2 -0.00 0.29 0.24 -0.04 1.90 2.40 1wnnA13 ARG 9 HB3 -0.00 -0.00 -0.01 -0.04 1.80 1.75 1wnnA13 ARG 9 HG2 -0.01 -0.04 0.06 -0.04 1.67 1.64 1wnnA13 ARG 9 HG3 -0.01 0.00 0.04 -0.04 1.67 1.67 1wnnA13 ARG 9 HD2 -0.02 0.00 0.02 -0.04 3.22 3.18 1wnnA13 ARG 9 HD3 -0.01 0.01 0.00 -0.04 3.22 3.19 1wnnA13 LEU 10 H 0.00 0.49 -0.36 -0.55 8.37 7.95 1wnnA13 LEU 10 HA 0.01 0.01 0.42 -0.75 4.35 4.03 1wnnA13 LEU 10 HB2 0.01 0.14 0.29 -0.04 1.64 2.03 1wnnA13 LEU 10 HB3 0.01 -0.05 0.02 -0.04 1.64 1.58 1wnnA13 LEU 10 HG 0.00 0.14 0.04 -0.04 1.64 1.77 1wnnA13 LEU 10 HD13 0.00 -0.05 -0.26 -0.04 0.93 0.58 1wnnA13 LEU 10 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 1wnnA13 LEU 11 H 0.01 0.65 0.03 -0.55 8.37 8.51 1wnnA13 LEU 11 HA 0.01 0.01 0.42 -0.75 4.35 4.04 1wnnA13 LEU 11 HB2 0.01 0.09 0.18 -0.04 1.64 1.88 1wnnA13 LEU 11 HB3 0.01 0.05 0.08 -0.04 1.64 1.75 1wnnA13 LEU 11 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.85 1wnnA13 LEU 11 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 1wnnA13 LEU 11 HG 0.01 -0.00 0.01 -0.04 1.64 1.62 1wnnA13 ARG 12 H 0.01 0.55 -0.18 -0.55 8.46 8.29 1wnnA13 ARG 12 HA 0.04 -0.01 0.42 -0.75 4.34 4.03 1wnnA13 ARG 12 HB2 0.01 0.08 0.20 -0.04 1.90 2.15 1wnnA13 ARG 12 HB3 0.01 -0.04 0.01 -0.04 1.80 1.74 1wnnA13 ARG 12 HG2 0.02 -0.06 0.04 -0.04 1.67 1.63 1wnnA13 ARG 12 HG3 0.01 0.09 -0.01 -0.04 1.67 1.72 1wnnA13 ARG 12 HD2 0.02 -0.02 0.02 -0.04 3.22 3.20 1wnnA13 ARG 12 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.17 1wnnA13 MET 13 H 0.02 0.72 -0.17 -0.55 8.47 8.49 1wnnA13 MET 13 HA 0.03 -0.01 0.44 -0.75 4.52 4.22 1wnnA13 MET 13 HB2 0.01 0.29 0.29 -0.04 2.15 2.70 1wnnA13 MET 13 HB3 0.02 -0.04 0.05 -0.04 2.03 2.02 1wnnA13 MET 13 HG2 0.01 -0.04 0.02 -0.04 2.63 2.58 1wnnA13 MET 13 HG3 -0.00 -0.04 0.06 -0.04 2.56 2.53 1wnnA13 MET 13 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.04 1wnnA13 SER 14 H 0.03 0.63 0.04 -0.55 8.46 8.60 1wnnA13 SER 14 HA 0.03 0.01 0.44 -0.75 4.49 4.22 1wnnA13 SER 14 HB2 0.02 0.12 0.16 -0.04 3.95 4.21 1wnnA13 SER 14 HB3 0.02 0.02 -0.01 -0.04 3.93 3.92 1wnnA13 ALA 15 H 0.04 0.52 -0.38 -0.55 8.40 8.04 1wnnA13 ALA 15 HA 0.02 -0.01 0.41 -0.75 4.34 4.01 1wnnA13 ALA 15 HB3 0.04 -0.01 0.14 -0.04 1.41 1.54 1wnnA13 TYR 16 H 0.15 0.66 0.08 -0.55 8.29 8.63 1wnnA13 TYR 16 HA 0.00 -0.03 0.42 -0.75 4.56 4.20 1wnnA13 TYR 16 HB2 0.00 -0.01 0.15 -0.04 3.06 3.16 1wnnA13 TYR 16 HB3 0.00 0.12 0.14 -0.04 2.98 3.20 1wnnA13 TYR 16 HD2 0.00 0.05 -0.15 -0.04 7.15 7.01 1wnnA13 TYR 16 HE2 0.00 0.02 0.01 -0.04 6.85 6.84 1wnnA13 ALA 17 H 0.13 0.39 -0.44 -0.55 8.40 7.94 1wnnA13 ALA 17 HA 0.11 -0.01 0.40 -0.75 4.34 4.08 1wnnA13 ALA 17 HB3 0.06 0.05 0.11 -0.04 1.41 1.59 1wnnA13 ALA 18 H 0.01 0.71 0.04 -0.55 8.40 8.62 1wnnA13 ALA 18 HA -0.01 -0.01 0.40 -0.75 4.34 3.97 1wnnA13 ALA 18 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 1wnnA13 LYS 19 H -0.05 0.50 -0.18 -0.55 8.42 8.13 1wnnA13 LYS 19 HA -0.07 -0.01 0.42 -0.75 4.32 3.92 1wnnA13 LYS 19 HB2 -0.12 0.08 0.15 -0.04 1.87 1.93 1wnnA13 LYS 19 HB3 -0.14 -0.08 -0.11 -0.04 1.79 1.42 1wnnA13 LYS 19 HG2 -0.04 -0.02 0.01 -0.04 1.46 1.36 1wnnA13 LYS 19 HG3 -0.03 0.05 0.00 -0.04 1.46 1.44 1wnnA13 LYS 19 HD2 -0.05 -0.03 -0.06 -0.04 1.69 1.51 1wnnA13 LYS 19 HD3 -0.04 -0.02 -0.04 -0.04 1.68 1.54 1wnnA13 LYS 19 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1wnnA13 LYS 19 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.92 1wnnA13 ARG 20 H -0.33 0.56 -0.01 -0.55 8.46 8.12 1wnnA13 ARG 20 HA -0.44 -0.04 0.40 -0.75 4.34 3.51 1wnnA13 ARG 20 HB2 -0.09 0.21 -0.06 -0.04 1.90 1.92 1wnnA13 ARG 20 HB3 -0.09 0.18 -0.03 -0.04 1.80 1.83 1wnnA13 ARG 20 HG2 -0.07 -0.14 -0.15 -0.04 1.67 1.27 1wnnA13 ARG 20 HG3 -0.06 -0.04 -0.04 -0.04 1.67 1.49 1wnnA13 ARG 20 HD2 -0.03 -0.00 0.01 -0.04 3.22 3.16 1wnnA13 ARG 20 HD3 -0.02 -0.07 -0.02 -0.04 3.22 3.08 1wnnA13 GLN 21 H -0.48 0.14 0.04 -0.55 8.47 7.62 1wnnA13 GLN 21 HA -0.10 0.19 0.76 -0.75 4.36 4.45 1wnnA13 GLN 21 HB2 -0.11 -0.00 0.19 -0.04 2.15 2.19 1wnnA13 GLN 21 HB3 -0.03 -0.01 0.13 -0.04 2.02 2.07 1wnnA13 GLN 21 HG2 -0.07 0.05 -0.05 -0.04 2.40 2.29 1wnnA13 GLN 21 HG3 -0.16 -0.01 -0.11 -0.04 2.39 2.07 1wnnA13 GLN 21 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.90 1wnnA13 GLN 21 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.64 1wnnA13 ALA 22 H -0.05 0.40 -0.03 -0.55 8.40 8.17 1wnnA13 ALA 22 HA -0.00 0.17 0.66 -0.75 4.34 4.42 1wnnA13 ALA 22 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 1wnnA13 SER 23 H -0.01 0.09 -0.71 -0.55 8.46 7.28 1wnnA13 SER 23 HA -0.00 0.26 0.73 -0.75 4.49 4.72 1wnnA13 SER 23 HB2 -0.01 -0.01 -0.02 -0.04 3.95 3.86 1wnnA13 SER 23 HB3 -0.01 0.01 0.03 -0.04 3.93 3.92