============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 29 1.000 -1.541 2.916 0.292 -99.200 -91.000 TYR 37 0.840 -9.239 -0.478 -3.454 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1decA13 ALA 1 HA 0.00 -0.02 0.18 -0.75 4.34 3.75 1decA13 ALA 1 HB3 0.00 -0.02 0.03 -0.04 1.41 1.38 1decA13 PRO 2 HA 0.00 0.06 0.42 -0.51 4.44 4.41 1decA13 PRO 2 HB2 0.00 0.02 -0.13 -0.04 2.28 2.13 1decA13 PRO 2 HB3 0.00 0.02 0.02 -0.04 2.02 2.02 1decA13 PRO 2 HG2 0.00 -0.01 0.00 -0.04 2.03 1.99 1decA13 PRO 2 HG3 0.00 0.02 -0.00 -0.04 2.03 2.01 1decA13 PRO 2 HD2 0.00 0.06 0.15 -0.04 3.68 3.85 1decA13 PRO 2 HD3 0.00 0.15 0.11 -0.04 3.65 3.87 1decA13 ARG 3 H 0.00 0.13 0.10 -0.55 8.46 8.14 1decA13 ARG 3 HA 0.00 0.12 0.60 -0.75 4.34 4.31 1decA13 ARG 3 HB2 0.00 -0.03 0.19 -0.04 1.90 2.02 1decA13 ARG 3 HB3 0.00 0.01 0.04 -0.04 1.80 1.81 1decA13 ARG 3 HG2 0.00 0.04 -0.03 -0.04 1.67 1.64 1decA13 ARG 3 HG3 0.00 0.05 0.00 -0.04 1.67 1.69 1decA13 ARG 3 HD2 0.00 0.01 0.00 -0.04 3.22 3.19 1decA13 ARG 3 HD3 0.00 -0.03 0.03 -0.04 3.22 3.18 1decA13 LEU 4 H 0.01 0.26 0.09 -0.55 8.37 8.18 1decA13 LEU 4 HA 0.01 0.16 0.48 -0.75 4.35 4.24 1decA13 LEU 4 HB2 0.01 -0.01 -0.02 -0.04 1.64 1.57 1decA13 LEU 4 HB3 0.01 0.00 -0.18 -0.04 1.64 1.43 1decA13 LEU 4 HG 0.00 0.08 -0.40 -0.04 1.64 1.29 1decA13 LEU 4 HD13 0.01 -0.02 -0.21 -0.04 0.93 0.67 1decA13 LEU 4 HD23 0.01 0.02 -0.30 -0.04 0.89 0.57 1decA13 PRO 5 HA 0.01 0.06 0.46 -0.51 4.44 4.46 1decA13 PRO 5 HB2 0.01 0.03 -0.06 -0.04 2.28 2.23 1decA13 PRO 5 HB3 0.01 0.00 0.13 -0.04 2.02 2.12 1decA13 PRO 5 HG2 0.01 0.01 0.05 -0.04 2.03 2.06 1decA13 PRO 5 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 1decA13 PRO 5 HD2 0.01 0.30 0.24 -0.04 3.68 4.18 1decA13 PRO 5 HD3 0.01 0.21 0.23 -0.04 3.65 4.06 1decA13 GLN 6 H 0.02 0.12 0.15 -0.55 8.47 8.22 1decA13 GLN 6 HA 0.03 0.12 0.86 -0.75 4.36 4.62 1decA13 GLN 6 HB2 0.02 -0.00 0.11 -0.04 2.15 2.24 1decA13 GLN 6 HB3 0.03 -0.02 0.11 -0.04 2.02 2.09 1decA13 GLN 6 HG2 0.04 -0.03 0.04 -0.04 2.40 2.41 1decA13 GLN 6 HG3 0.07 0.16 0.02 -0.04 2.39 2.59 1decA13 GLN 6 HE21 0.05 -0.02 0.13 -0.04 6.97 7.09 1decA13 GLN 6 HE22 0.01 0.23 0.08 -0.04 7.69 7.97 1decA13 CYS 7 H 0.07 0.46 0.17 -0.55 8.50 8.65 1decA13 CYS 7 HA 0.09 -0.03 0.26 -0.75 4.58 4.15 1decA13 CYS 7 HB2 0.20 0.08 -0.01 -0.04 2.97 3.21 1decA13 CYS 7 HB3 0.33 -0.11 -0.15 -0.04 2.97 3.00 1decA13 GLN 8 H 0.03 -0.02 0.06 -0.55 8.47 7.99 1decA13 GLN 8 HA -0.13 0.22 0.76 -0.75 4.36 4.46 1decA13 GLN 8 HB2 -0.08 -0.09 0.08 -0.04 2.15 2.01 1decA13 GLN 8 HB3 -0.13 0.04 -0.02 -0.04 2.02 1.88 1decA13 GLN 8 HG2 -0.03 0.05 -0.08 -0.04 2.40 2.30 1decA13 GLN 8 HG3 -0.01 0.07 -0.14 -0.04 2.39 2.27 1decA13 GLN 8 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.89 1decA13 GLN 8 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.61 1decA13 GLY 9 H -0.17 -0.02 -0.10 -0.55 8.43 7.59 1decA13 GLY 9 HA2 -0.84 0.10 0.38 -0.51 4.01 3.14 1decA13 GLY 9 HA3 -0.38 0.08 0.35 -0.51 4.01 3.56 1decA13 ASP 10 H 0.15 0.18 0.02 -0.55 8.40 8.20 1decA13 ASP 10 HA 0.06 0.07 0.41 -0.75 4.63 4.42 1decA13 ASP 10 HB2 -0.00 0.07 0.15 -0.04 2.71 2.89 1decA13 ASP 10 HB3 0.01 0.03 0.16 -0.04 2.70 2.86 1decA13 ASP 11 H 0.04 0.03 0.07 -0.55 8.40 8.00 1decA13 ASP 11 HA -0.01 0.10 -0.02 -0.75 4.63 3.95 1decA13 ASP 11 HB2 0.03 0.06 0.03 -0.04 2.71 2.79 1decA13 ASP 11 HB3 0.01 0.06 0.05 -0.04 2.70 2.79 1decA13 GLN 12 H -0.00 0.06 0.14 -0.55 8.47 8.11 1decA13 GLN 12 HA -0.00 0.17 0.70 -0.75 4.36 4.47 1decA13 GLN 12 HB2 -0.00 -0.04 0.12 -0.04 2.15 2.18 1decA13 GLN 12 HB3 -0.00 0.02 0.03 -0.04 2.02 2.03 1decA13 GLN 12 HG2 -0.01 0.05 0.03 -0.04 2.40 2.44 1decA13 GLN 12 HG3 -0.01 -0.00 0.03 -0.04 2.39 2.36 1decA13 GLN 12 HE21 -0.01 0.01 0.01 -0.04 6.97 6.95 1decA13 GLN 12 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 1decA13 GLU 13 H 0.00 0.02 0.04 -0.55 8.60 8.12 1decA13 GLU 13 HA 0.00 0.20 0.69 -0.75 4.29 4.43 1decA13 GLU 13 HB2 0.00 0.01 0.02 -0.04 2.09 2.08 1decA13 GLU 13 HB3 0.00 -0.01 0.13 -0.04 1.99 2.07 1decA13 GLU 13 HG2 0.00 0.08 -0.00 -0.04 2.34 2.37 1decA13 GLU 13 HG3 0.00 -0.07 -0.26 -0.04 2.34 1.97 1decA13 LYS 14 H 0.01 0.10 0.09 -0.55 8.42 8.06 1decA13 LYS 14 HA 0.01 0.13 0.30 -0.75 4.32 4.01 1decA13 LYS 14 HB2 0.01 -0.02 0.07 -0.04 1.87 1.88 1decA13 LYS 14 HB3 0.01 -0.01 0.03 -0.04 1.79 1.78 1decA13 LYS 14 HG2 0.01 0.01 -0.27 -0.04 1.46 1.17 1decA13 LYS 14 HG3 0.01 0.07 -0.43 -0.04 1.46 1.06 1decA13 LYS 14 HD2 0.00 -0.02 -0.09 -0.04 1.69 1.54 1decA13 LYS 14 HD3 0.00 -0.01 -0.13 -0.04 1.68 1.51 1decA13 LYS 14 HE2 0.00 -0.03 -0.31 -0.04 2.99 2.62 1decA13 LYS 14 HE3 0.00 0.01 -0.31 -0.04 2.99 2.66 1decA13 CYS 15 H 0.01 0.47 0.19 -0.55 8.50 8.63 1decA13 CYS 15 HA 0.02 0.19 0.52 -0.75 4.58 4.55 1decA13 CYS 15 HB2 0.03 -0.04 -0.53 -0.04 2.97 2.39 1decA13 CYS 15 HB3 0.02 0.07 -0.51 -0.04 2.97 2.51 1decA13 LEU 16 H 0.02 0.69 0.17 -0.55 8.37 8.70 1decA13 LEU 16 HA 0.00 0.15 0.27 -0.75 4.35 4.02 1decA13 LEU 16 HB2 0.02 -0.09 0.17 -0.04 1.64 1.70 1decA13 LEU 16 HB3 0.01 0.08 -0.28 -0.04 1.64 1.40 1decA13 LEU 16 HG 0.01 0.06 -0.08 -0.04 1.64 1.58 1decA13 LEU 16 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 1decA13 LEU 16 HD23 0.00 -0.01 -0.21 -0.04 0.89 0.64 1decA13 CYS 17 H -0.02 0.77 0.11 -0.55 8.50 8.82 1decA13 CYS 17 HA -0.09 0.08 0.55 -0.75 4.58 4.37 1decA13 CYS 17 HB2 -0.05 0.05 -0.02 -0.04 2.97 2.91 1decA13 CYS 17 HB3 -0.06 -0.07 0.07 -0.04 2.97 2.86 1decA13 ASN 18 H -0.06 0.34 -0.06 -0.55 8.53 8.20 1decA13 ASN 18 HA -0.03 0.05 0.36 -0.75 4.76 4.39 1decA13 ASN 18 HB2 -0.09 0.05 0.08 -0.04 2.88 2.88 1decA13 ASN 18 HB3 -0.04 0.10 0.42 -0.04 2.79 3.24 1decA13 ASN 18 HD21 -0.01 0.02 0.05 -0.04 7.03 7.04 1decA13 ASN 18 HD22 -0.01 -0.03 -0.01 -0.04 7.74 7.65 1decA13 LYS 19 H -0.02 0.30 0.09 -0.55 8.42 8.23 1decA13 LYS 19 HA -0.00 0.18 0.66 -0.75 4.32 4.41 1decA13 LYS 19 HB2 -0.00 0.01 0.02 -0.04 1.87 1.85 1decA13 LYS 19 HB3 -0.00 -0.00 0.05 -0.04 1.79 1.79 1decA13 LYS 19 HG2 -0.00 0.08 -0.11 -0.04 1.46 1.38 1decA13 LYS 19 HG3 -0.01 -0.03 -0.16 -0.04 1.46 1.22 1decA13 LYS 19 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 1decA13 LYS 19 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.63 1decA13 LYS 19 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 1decA13 LYS 19 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.91 1decA13 ASP 20 H -0.02 0.27 0.01 -0.55 8.40 8.12 1decA13 ASP 20 HA -0.00 0.07 0.36 -0.75 4.63 4.31 1decA13 ASP 20 HB2 -0.01 -0.01 0.16 -0.04 2.71 2.81 1decA13 ASP 20 HB3 0.00 0.06 -0.04 -0.04 2.70 2.68 1decA13 GLU 21 H 0.00 0.16 0.15 -0.55 8.60 8.36 1decA13 GLU 21 HA 0.00 0.08 0.37 -0.75 4.29 3.98 1decA13 GLU 21 HB2 0.00 -0.03 0.19 -0.04 2.09 2.22 1decA13 GLU 21 HB3 0.00 0.02 0.02 -0.04 1.99 1.99 1decA13 GLU 21 HG2 0.00 0.03 -0.04 -0.04 2.34 2.29 1decA13 GLU 21 HG3 0.00 0.01 0.08 -0.04 2.34 2.39 1decA13 CYS 22 H 0.00 0.53 0.31 -0.55 8.50 8.79 1decA13 CYS 22 HA 0.00 0.13 0.45 -0.75 4.58 4.41 1decA13 CYS 22 HB2 -0.01 0.01 -0.12 -0.04 2.97 2.81 1decA13 CYS 22 HB3 -0.00 0.02 0.10 -0.04 2.97 3.05 1decA13 PRO 23 HA 0.01 0.03 0.35 -0.51 4.44 4.32 1decA13 PRO 23 HB2 0.01 0.00 -0.01 -0.04 2.28 2.24 1decA13 PRO 23 HB3 0.00 0.05 0.08 -0.04 2.02 2.12 1decA13 PRO 23 HG2 0.01 0.04 0.06 -0.04 2.03 2.09 1decA13 PRO 23 HG3 0.00 0.05 0.05 -0.04 2.03 2.09 1decA13 PRO 23 HD2 0.00 0.05 0.17 -0.04 3.68 3.87 1decA13 PRO 23 HD3 0.00 0.26 0.23 -0.04 3.65 4.10 1decA13 PRO 24 HA 0.01 -0.05 0.15 -0.51 4.44 4.05 1decA13 PRO 24 HB2 0.01 0.24 -0.24 -0.04 2.28 2.24 1decA13 PRO 24 HB3 0.01 -0.08 -0.72 -0.04 2.02 1.18 1decA13 PRO 24 HG2 0.00 0.05 0.02 -0.04 2.03 2.07 1decA13 PRO 24 HG3 0.00 -0.03 -0.06 -0.04 2.03 1.90 1decA13 PRO 24 HD2 0.01 0.09 0.14 -0.04 3.68 3.88 1decA13 PRO 24 HD3 0.01 0.04 0.00 -0.04 3.65 3.66 1decA13 GLY 25 H 0.01 0.01 0.06 -0.55 8.43 7.97 1decA13 GLY 25 HA2 0.01 0.05 0.31 -0.51 4.01 3.87 1decA13 GLY 25 HA3 0.01 0.17 0.66 -0.51 4.01 4.33 1decA13 GLN 26 H 0.00 0.32 -0.50 -0.55 8.47 7.75 1decA13 GLN 26 HA -0.01 0.12 0.33 -0.75 4.36 4.04 1decA13 GLN 26 HB2 -0.00 0.13 -0.03 -0.04 2.15 2.22 1decA13 GLN 26 HB3 -0.00 -0.15 -0.01 -0.04 2.02 1.82 1decA13 GLN 26 HG2 0.01 0.09 -0.02 -0.04 2.40 2.44 1decA13 GLN 26 HG3 0.01 0.02 -0.08 -0.04 2.39 2.29 1decA13 GLN 26 HE21 0.01 0.13 -0.02 -0.04 6.97 7.05 1decA13 GLN 26 HE22 0.01 -0.06 -0.03 -0.04 7.69 7.58 1decA13 CYS 27 H 0.00 0.07 -0.32 -0.55 8.50 7.70 1decA13 CYS 27 HA -0.12 0.08 0.38 -0.75 4.58 4.17 1decA13 CYS 27 HB2 0.00 0.09 -0.04 -0.04 2.97 2.99 1decA13 CYS 27 HB3 0.10 -0.22 0.07 -0.04 2.97 2.88 1decA13 ARG 28 H -0.36 0.54 0.45 -0.55 8.46 8.54 1decA13 ARG 28 HA -0.07 0.09 0.64 -0.75 4.34 4.24 1decA13 ARG 28 HB2 -1.41 -0.00 0.12 -0.04 1.90 0.56 1decA13 ARG 28 HB3 -0.37 -0.05 0.02 -0.04 1.80 1.36 1decA13 ARG 28 HG2 -0.30 0.15 0.15 -0.04 1.67 1.62 1decA13 ARG 28 HG3 -0.20 -0.06 0.02 -0.04 1.67 1.39 1decA13 ARG 28 HD2 -0.05 -0.06 -0.03 -0.04 3.22 3.05 1decA13 ARG 28 HD3 -0.07 0.06 -0.25 -0.04 3.22 2.92 1decA13 PHE 29 H 0.07 0.15 0.06 -0.55 8.34 8.07 1decA13 PHE 29 HA -0.06 0.18 0.76 -0.75 4.62 4.74 1decA13 PHE 29 HB2 -0.04 -0.05 0.11 -0.04 3.15 3.13 1decA13 PHE 29 HB3 -0.02 0.06 0.04 -0.04 3.06 3.09 1decA13 PHE 29 HD2 -0.04 0.01 -0.17 -0.04 7.28 7.03 1decA13 PHE 29 HE2 -0.03 -0.08 -0.19 -0.04 7.38 7.03 1decA13 PHE 29 HZ -0.02 -0.02 -0.54 -0.04 7.32 6.70 1decA13 PRO 30 HA 0.09 0.01 0.49 -0.51 4.44 4.52 1decA13 PRO 30 HB2 0.10 0.04 -0.05 -0.04 2.28 2.33 1decA13 PRO 30 HB3 0.21 -0.03 -0.01 -0.04 2.02 2.15 1decA13 PRO 30 HG2 0.09 0.10 -0.38 -0.04 2.03 1.79 1decA13 PRO 30 HG3 0.29 0.04 -0.14 -0.04 2.03 2.19 1decA13 PRO 30 HD2 -0.06 0.12 -0.16 -0.04 3.68 3.54 1decA13 PRO 30 HD3 -0.08 0.04 -0.25 -0.04 3.65 3.33 1decA13 ARG 31 H 0.06 0.03 0.13 -0.55 8.46 8.13 1decA13 ARG 31 HA 0.05 0.14 0.28 -0.75 4.34 4.06 1decA13 ARG 31 HB2 0.03 -0.02 0.08 -0.04 1.90 1.96 1decA13 ARG 31 HB3 0.03 -0.04 0.09 -0.04 1.80 1.85 1decA13 ARG 31 HG2 0.04 0.05 0.02 -0.04 1.67 1.74 1decA13 ARG 31 HG3 0.05 0.02 0.07 -0.04 1.67 1.75 1decA13 ARG 31 HD2 0.03 0.02 0.02 -0.04 3.22 3.25 1decA13 ARG 31 HD3 0.03 -0.02 0.03 -0.04 3.22 3.22 1decA13 GLY 32 H 0.03 0.10 0.14 -0.55 8.43 8.16 1decA13 GLY 32 HA2 0.02 0.03 0.33 -0.51 4.01 3.88 1decA13 GLY 32 HA3 0.02 0.01 0.30 -0.51 4.01 3.83 1decA13 ASP 33 H 0.02 0.15 0.11 -0.55 8.40 8.12 1decA13 ASP 33 HA 0.02 0.20 0.69 -0.75 4.63 4.79 1decA13 ASP 33 HB2 0.01 -0.02 0.04 -0.04 2.71 2.70 1decA13 ASP 33 HB3 0.01 -0.02 0.19 -0.04 2.70 2.84 1decA13 ALA 34 H 0.03 0.32 -0.50 -0.55 8.40 7.70 1decA13 ALA 34 HA 0.02 0.04 0.69 -0.75 4.34 4.34 1decA13 ALA 34 HB3 0.04 0.02 -0.13 -0.04 1.41 1.30 1decA13 ASP 35 H 0.02 0.06 0.05 -0.55 8.40 7.98 1decA13 ASP 35 HA -0.01 0.13 0.36 -0.75 4.63 4.36 1decA13 ASP 35 HB2 0.00 -0.04 0.05 -0.04 2.71 2.68 1decA13 ASP 35 HB3 -0.02 0.06 0.02 -0.04 2.70 2.72 1decA13 PRO 36 HA -0.36 0.17 0.49 -0.51 4.44 4.24 1decA13 PRO 36 HB2 -0.39 -0.15 -0.17 -0.04 2.28 1.53 1decA13 PRO 36 HB3 -1.19 0.10 0.01 -0.04 2.02 0.89 1decA13 PRO 36 HG2 -0.27 0.00 0.07 -0.04 2.03 1.79 1decA13 PRO 36 HG3 -0.56 0.09 0.08 -0.04 2.03 1.60 1decA13 PRO 36 HD2 -0.09 0.01 0.20 -0.04 3.68 3.76 1decA13 PRO 36 HD3 -0.06 0.21 0.23 -0.04 3.65 3.98 1decA13 TYR 37 H -0.42 0.38 0.27 -0.55 8.29 7.97 1decA13 TYR 37 HA -0.08 0.13 0.86 -0.75 4.56 4.72 1decA13 TYR 37 HB2 -0.05 -0.01 0.00 -0.04 3.06 2.96 1decA13 TYR 37 HB3 -0.06 0.09 -0.09 -0.04 2.98 2.88 1decA13 TYR 37 HD2 -0.05 0.11 -0.22 -0.04 7.15 6.96 1decA13 TYR 37 HE2 -0.02 -0.01 -0.08 -0.04 6.85 6.70 1decA13 CYS 38 H 0.06 0.16 0.14 -0.55 8.50 8.32 1decA13 CYS 38 HA -0.05 0.07 0.50 -0.75 4.58 4.35 1decA13 CYS 38 HB2 -0.01 0.02 0.03 -0.04 2.97 2.96 1decA13 CYS 38 HB3 0.02 0.00 0.13 -0.04 2.97 3.08 1decA13 GLU 39 H -0.03 0.57 0.16 -0.55 8.60 8.75 1decA13 GLU 39 HA 0.12 0.14 0.50 -0.75 4.29 4.30 1decA13 GLU 39 HB2 0.15 -0.00 0.01 -0.04 2.09 2.21 1decA13 GLU 39 HB3 0.02 0.13 0.16 -0.04 1.99 2.26 1decA13 GLU 39 HG2 0.06 -0.02 0.04 -0.04 2.34 2.39 1decA13 GLU 39 HG3 0.13 -0.01 0.03 -0.04 2.34 2.44