============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 16 0.840 8.095 5.194 -4.525 -99.200 -91.000 HIS 20 0.900 4.851 9.396 -1.881 -99.200 -91.000 HIS 25 0.900 1.366 19.537 3.798 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wsoA16 PRO 2 HA -0.04 -0.10 0.21 -0.51 4.44 4.00 1wsoA16 PRO 2 HB2 -0.05 0.06 -0.09 -0.04 2.28 2.16 1wsoA16 PRO 2 HB3 -0.03 -0.02 0.04 -0.04 2.02 1.97 1wsoA16 PRO 2 HG2 -0.08 -0.03 0.00 -0.04 2.03 1.89 1wsoA16 PRO 2 HG3 -0.04 0.00 0.01 -0.04 2.03 1.96 1wsoA16 PRO 2 HD2 -0.05 -0.01 0.04 -0.04 3.68 3.62 1wsoA16 PRO 2 HD3 -0.03 0.01 0.03 -0.04 3.65 3.61 1wsoA16 LEU 3 H -0.04 0.07 0.07 -0.55 8.37 7.93 1wsoA16 LEU 3 HA -0.11 0.16 0.65 -0.75 4.35 4.30 1wsoA16 LEU 3 HB2 -0.01 0.00 0.10 -0.04 1.64 1.70 1wsoA16 LEU 3 HB3 -0.02 -0.04 0.09 -0.04 1.64 1.63 1wsoA16 LEU 3 HG 0.01 0.20 -0.26 -0.04 1.64 1.55 1wsoA16 LEU 3 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1wsoA16 LEU 3 HD23 -0.01 -0.03 -0.14 -0.04 0.89 0.67 1wsoA16 PRO 4 HA 0.02 0.09 0.49 -0.51 4.44 4.54 1wsoA16 PRO 4 HB2 0.10 -0.22 0.03 -0.04 2.28 2.15 1wsoA16 PRO 4 HB3 0.29 0.14 0.18 -0.04 2.02 2.58 1wsoA16 PRO 4 HG2 0.09 0.01 0.09 -0.04 2.03 2.18 1wsoA16 PRO 4 HG3 0.29 0.04 0.04 -0.04 2.03 2.35 1wsoA16 PRO 4 HD2 0.04 0.12 0.21 -0.04 3.68 4.01 1wsoA16 PRO 4 HD3 0.03 0.20 0.19 -0.04 3.65 4.03 1wsoA16 ASP 5 H 0.02 0.18 0.22 -0.55 8.40 8.27 1wsoA16 ASP 5 HA 0.01 0.22 0.60 -0.75 4.63 4.71 1wsoA16 ASP 5 HB2 0.01 -0.00 0.05 -0.04 2.71 2.73 1wsoA16 ASP 5 HB3 0.00 0.08 0.08 -0.04 2.70 2.82 1wsoA16 CYS 6 H 0.02 0.15 0.07 -0.55 8.50 8.20 1wsoA16 CYS 6 HA 0.01 0.06 0.37 -0.75 4.58 4.26 1wsoA16 CYS 6 HB2 0.02 0.13 -0.30 -0.04 2.97 2.78 1wsoA16 CYS 6 HB3 0.01 -0.11 0.00 -0.04 2.97 2.83 1wsoA16 CYS 7 H 0.03 0.02 -0.63 -0.55 8.50 7.37 1wsoA16 CYS 7 HA 0.01 0.11 0.43 -0.75 4.58 4.38 1wsoA16 CYS 7 HB2 0.05 -0.14 0.01 -0.04 2.97 2.85 1wsoA16 CYS 7 HB3 0.03 0.16 -0.10 -0.04 2.97 3.02 1wsoA16 ARG 8 H 0.02 0.23 -0.40 -0.55 8.46 7.75 1wsoA16 ARG 8 HA 0.01 0.11 0.56 -0.75 4.34 4.27 1wsoA16 ARG 8 HB2 0.01 0.10 0.23 -0.04 1.90 2.20 1wsoA16 ARG 8 HB3 0.01 -0.00 -0.01 -0.04 1.80 1.75 1wsoA16 ARG 8 HG2 0.01 -0.02 -0.00 -0.04 1.67 1.62 1wsoA16 ARG 8 HG3 0.01 0.06 0.03 -0.04 1.67 1.72 1wsoA16 ARG 8 HD2 0.00 -0.02 -0.00 -0.04 3.22 3.16 1wsoA16 ARG 8 HD3 0.00 -0.01 0.00 -0.04 3.22 3.18 1wsoA16 GLN 9 H 0.01 0.30 -0.03 -0.55 8.47 8.20 1wsoA16 GLN 9 HA 0.00 0.21 0.73 -0.75 4.36 4.55 1wsoA16 GLN 9 HB2 0.00 -0.11 -0.00 -0.04 2.15 2.00 1wsoA16 GLN 9 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 1wsoA16 GLN 9 HG2 0.00 0.03 -0.02 -0.04 2.40 2.38 1wsoA16 GLN 9 HG3 0.00 -0.00 -0.03 -0.04 2.39 2.32 1wsoA16 GLN 9 HE21 0.00 -0.01 -0.06 -0.04 6.97 6.86 1wsoA16 GLN 9 HE22 0.00 0.04 -0.13 -0.04 7.69 7.57 1wsoA16 LYS 10 H 0.01 0.09 -0.38 -0.55 8.42 7.58 1wsoA16 LYS 10 HA 0.00 0.04 0.37 -0.75 4.32 3.98 1wsoA16 LYS 10 HB2 0.00 0.14 -0.29 -0.04 1.87 1.68 1wsoA16 LYS 10 HB3 0.00 -0.06 0.19 -0.04 1.79 1.88 1wsoA16 LYS 10 HG2 0.00 -0.08 0.02 -0.04 1.46 1.35 1wsoA16 LYS 10 HG3 0.00 0.16 -0.08 -0.04 1.46 1.50 1wsoA16 LYS 10 HD2 0.00 0.09 -0.16 -0.04 1.69 1.58 1wsoA16 LYS 10 HD3 0.00 -0.03 -0.07 -0.04 1.68 1.55 1wsoA16 LYS 10 HE2 0.00 -0.06 -0.01 -0.04 2.99 2.88 1wsoA16 LYS 10 HE3 0.00 0.04 0.01 -0.04 2.99 3.00 1wsoA16 THR 11 H 0.00 0.09 -0.06 -0.55 8.28 7.76 1wsoA16 THR 11 HA 0.00 0.25 0.84 -0.75 4.39 4.73 1wsoA16 THR 11 HB 0.00 0.01 0.09 -0.04 4.32 4.38 1wsoA16 THR 11 HG23 0.00 -0.02 -0.22 -0.04 1.22 0.94 1wsoA16 CYS 12 H 0.00 0.16 0.07 -0.55 8.50 8.19 1wsoA16 CYS 12 HA -0.00 0.16 0.45 -0.75 4.58 4.43 1wsoA16 CYS 12 HB2 0.00 0.06 0.16 -0.04 2.97 3.15 1wsoA16 CYS 12 HB3 0.00 -0.03 -0.34 -0.04 2.97 2.57 1wsoA16 SER 13 H -0.00 0.17 0.12 -0.55 8.46 8.19 1wsoA16 SER 13 HA -0.02 0.09 0.42 -0.75 4.49 4.23 1wsoA16 SER 13 HB2 -0.01 0.04 0.06 -0.04 3.95 4.00 1wsoA16 SER 13 HB3 -0.04 -0.10 0.05 -0.04 3.93 3.80 1wsoA16 CYS 14 H -0.04 0.05 0.22 -0.55 8.50 8.18 1wsoA16 CYS 14 HA 0.05 0.22 0.95 -0.75 4.58 5.05 1wsoA16 CYS 14 HB2 0.09 0.08 0.03 -0.04 2.97 3.13 1wsoA16 CYS 14 HB3 0.04 -0.14 -0.05 -0.04 2.97 2.78 1wsoA16 ARG 15 H -0.13 0.10 0.21 -0.55 8.46 8.08 1wsoA16 ARG 15 HA -0.71 0.14 0.47 -0.75 4.34 3.48 1wsoA16 ARG 15 HB2 -0.16 0.08 0.15 -0.04 1.90 1.93 1wsoA16 ARG 15 HB3 -0.14 0.03 0.07 -0.04 1.80 1.71 1wsoA16 ARG 15 HG2 -0.14 0.03 0.01 -0.04 1.67 1.52 1wsoA16 ARG 15 HG3 -0.28 -0.07 0.18 -0.04 1.67 1.45 1wsoA16 ARG 15 HD2 -0.08 0.05 0.01 -0.04 3.22 3.16 1wsoA16 ARG 15 HD3 -0.10 0.02 0.04 -0.04 3.22 3.14 1wsoA16 LEU 16 H -0.17 -0.03 -0.92 -0.55 8.37 6.71 1wsoA16 LEU 16 HA -0.09 0.10 0.31 -0.75 4.35 3.91 1wsoA16 LEU 16 HB2 -0.03 0.07 0.01 -0.04 1.64 1.65 1wsoA16 LEU 16 HB3 -0.05 -0.09 -0.11 -0.04 1.64 1.35 1wsoA16 LEU 16 HG 0.02 0.04 -0.49 -0.04 1.64 1.16 1wsoA16 LEU 16 HD13 0.01 0.03 -0.07 -0.04 0.93 0.86 1wsoA16 LEU 16 HD23 0.06 -0.02 -0.09 -0.04 0.89 0.79 1wsoA16 TYR 17 H -0.26 0.34 -0.28 -0.55 8.29 7.54 1wsoA16 TYR 17 HA -0.07 0.11 0.44 -0.75 4.56 4.29 1wsoA16 TYR 17 HB2 -0.43 0.05 0.03 -0.04 3.06 2.67 1wsoA16 TYR 17 HB3 -0.14 0.02 0.08 -0.04 2.98 2.91 1wsoA16 TYR 17 HD2 -0.20 -0.03 -0.18 -0.04 7.15 6.69 1wsoA16 TYR 17 HE2 -0.06 -0.05 -0.01 -0.04 6.85 6.69 1wsoA16 GLU 18 H -0.93 0.16 -0.22 -0.55 8.60 7.06 1wsoA16 GLU 18 HA 0.14 0.07 0.35 -0.75 4.29 4.10 1wsoA16 GLU 18 HB2 -0.51 -0.04 0.19 -0.04 2.09 1.68 1wsoA16 GLU 18 HB3 -0.13 0.05 -0.04 -0.04 1.99 1.83 1wsoA16 GLU 18 HG2 0.17 0.01 0.03 -0.04 2.34 2.51 1wsoA16 GLU 18 HG3 -0.03 0.01 0.03 -0.04 2.34 2.31 1wsoA16 LEU 19 H -0.11 0.33 -0.41 -0.55 8.37 7.63 1wsoA16 LEU 19 HA -0.01 0.07 0.39 -0.75 4.35 4.05 1wsoA16 LEU 19 HB2 -0.03 0.25 0.14 -0.04 1.64 1.97 1wsoA16 LEU 19 HB3 -0.00 0.01 -0.02 -0.04 1.64 1.58 1wsoA16 LEU 19 HG -0.04 -0.01 0.01 -0.04 1.64 1.56 1wsoA16 LEU 19 HD13 -0.09 -0.01 -0.04 -0.04 0.93 0.75 1wsoA16 LEU 19 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.82 1wsoA16 LEU 20 H 0.06 0.32 -0.21 -0.55 8.37 8.00 1wsoA16 LEU 20 HA 0.07 0.11 0.57 -0.75 4.35 4.34 1wsoA16 LEU 20 HB2 0.18 0.05 -0.07 -0.04 1.64 1.77 1wsoA16 LEU 20 HB3 0.08 0.01 0.05 -0.04 1.64 1.74 1wsoA16 LEU 20 HG 0.09 0.07 0.20 -0.04 1.64 1.97 1wsoA16 LEU 20 HD13 0.08 -0.02 -0.03 -0.04 0.93 0.92 1wsoA16 LEU 20 HD23 0.03 -0.04 -0.02 -0.04 0.89 0.81 1wsoA16 HIS 21 H 0.25 0.55 -0.10 -0.55 8.41 8.56 1wsoA16 HIS 21 HA 0.06 0.07 0.43 -0.75 4.63 4.43 1wsoA16 HIS 21 HB2 0.17 0.03 0.04 -0.04 3.26 3.47 1wsoA16 HIS 21 HB3 0.09 -0.01 0.03 -0.04 3.20 3.27 1wsoA16 HIS 21 HD2 0.08 -0.04 -0.11 -0.04 6.97 6.85 1wsoA16 HIS 21 HE1 -0.05 0.04 -0.02 -0.04 7.75 7.68 1wsoA16 GLY 22 H 0.11 0.16 -0.55 -0.55 8.43 7.60 1wsoA16 GLY 22 HA2 0.06 0.17 0.91 -0.51 4.01 4.65 1wsoA16 GLY 22 HA3 0.06 0.09 0.29 -0.51 4.01 3.93 1wsoA16 ALA 23 H 0.05 0.32 -0.04 -0.55 8.40 8.18 1wsoA16 ALA 23 HA 0.02 0.17 0.83 -0.75 4.34 4.61 1wsoA16 ALA 23 HB3 0.02 0.03 0.15 -0.04 1.41 1.56 1wsoA16 GLY 24 H 0.05 0.10 -0.41 -0.55 8.43 7.63 1wsoA16 GLY 24 HA2 0.04 0.03 0.46 -0.51 4.01 4.03 1wsoA16 GLY 24 HA3 0.04 0.04 0.43 -0.51 4.01 4.00 1wsoA16 ASN 25 H 0.03 0.20 -0.08 -0.55 8.53 8.14 1wsoA16 ASN 25 HA -0.10 0.12 0.51 -0.75 4.76 4.54 1wsoA16 ASN 25 HB2 -0.04 -0.01 0.04 -0.04 2.88 2.82 1wsoA16 ASN 25 HB3 -0.01 0.39 0.16 -0.04 2.79 3.29 1wsoA16 ASN 25 HD21 0.06 0.01 -0.05 -0.04 7.03 7.02 1wsoA16 ASN 25 HD22 0.07 0.02 0.00 -0.04 7.74 7.79 1wsoA16 HIS 26 H 0.12 0.14 -0.11 -0.55 8.41 8.02 1wsoA16 HIS 26 HA -0.03 0.09 0.42 -0.75 4.63 4.35 1wsoA16 HIS 26 HB2 -0.01 0.01 0.08 -0.04 3.26 3.30 1wsoA16 HIS 26 HB3 -0.01 0.06 -0.09 -0.04 3.20 3.12 1wsoA16 HIS 26 HD2 -0.02 0.00 -0.01 -0.04 6.97 6.90 1wsoA16 HIS 26 HE1 -0.01 0.03 -0.02 -0.04 7.75 7.71 1wsoA16 ALA 27 H 0.06 0.14 -0.56 -0.55 8.40 7.49 1wsoA16 ALA 27 HA 0.03 0.04 0.36 -0.75 4.34 4.02 1wsoA16 ALA 27 HB3 0.03 0.07 0.10 -0.04 1.41 1.57 1wsoA16 ALA 28 H -0.04 0.36 -0.32 -0.55 8.40 7.86 1wsoA16 ALA 28 HA -0.01 0.11 0.63 -0.75 4.34 4.31 1wsoA16 ALA 28 HB3 -0.06 0.04 0.06 -0.04 1.41 1.40 1wsoA16 GLY 29 H -0.11 0.29 -0.07 -0.55 8.43 7.99 1wsoA16 GLY 29 HA2 -0.11 0.08 0.43 -0.51 4.01 3.90 1wsoA16 GLY 29 HA3 -0.20 0.02 0.33 -0.51 4.01 3.65 1wsoA16 ILE 30 H -0.11 0.51 -0.16 -0.55 8.25 7.94 1wsoA16 ILE 30 HA -0.07 0.11 0.66 -0.75 4.18 4.13 1wsoA16 ILE 30 HB -0.01 0.05 0.04 -0.04 1.89 1.92 1wsoA16 ILE 30 HG12 -0.23 -0.01 0.01 -0.04 1.49 1.21 1wsoA16 ILE 30 HG13 0.06 -0.03 -0.02 -0.04 1.21 1.18 1wsoA16 ILE 30 HG23 -0.00 -0.00 -0.06 -0.04 0.93 0.83 1wsoA16 ILE 30 HD13 -0.05 0.00 -0.04 -0.04 0.88 0.75 1wsoA16 LEU 31 H -0.03 0.25 -0.18 -0.55 8.37 7.86 1wsoA16 LEU 31 HA -0.01 0.01 0.36 -0.75 4.35 3.95 1wsoA16 LEU 31 HB2 -0.01 0.03 0.31 -0.04 1.64 1.94 1wsoA16 LEU 31 HB3 0.00 -0.05 0.01 -0.04 1.64 1.56 1wsoA16 LEU 31 HG 0.01 -0.02 0.18 -0.04 1.64 1.76 1wsoA16 LEU 31 HD13 0.02 -0.09 -0.04 -0.04 0.93 0.78 1wsoA16 LEU 31 HD23 0.01 -0.03 0.04 -0.04 0.89 0.87 1wsoA16 THR 32 H -0.03 0.22 -0.47 -0.55 8.28 7.45 1wsoA16 THR 32 HA -0.01 0.09 0.72 -0.75 4.39 4.43 1wsoA16 THR 32 HB -0.01 -0.10 0.03 -0.04 4.32 4.20 1wsoA16 THR 32 HG23 -0.04 -0.07 0.01 -0.04 1.22 1.09 1wsoA16 LEU 33 H -0.04 0.07 -0.36 -0.55 8.37 7.49 1wsoA16 LEU 33 HA -0.04 0.09 0.27 -0.75 4.35 3.92 1wsoA16 LEU 33 HB2 -0.02 0.13 -0.25 -0.04 1.64 1.46 1wsoA16 LEU 33 HB3 -0.02 0.19 0.11 -0.04 1.64 1.87 1wsoA16 LEU 33 HG -0.02 -0.05 0.07 -0.04 1.64 1.60 1wsoA16 LEU 33 HD13 -0.02 -0.00 0.03 -0.04 0.93 0.90 1wsoA16 LEU 33 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84