============================================================================= 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 -1.580 2.803 0.445 -99.200 -91.000 TYR 37 0.840 -9.200 -0.025 -3.567 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1decA1 ALA 1 HA 0.00 -0.04 0.18 -0.75 4.34 3.73 1decA1 ALA 1 HB3 0.00 -0.02 0.02 -0.04 1.41 1.38 1decA1 PRO 2 HA 0.00 0.02 0.33 -0.51 4.44 4.28 1decA1 PRO 2 HB2 0.00 -0.01 -0.11 -0.04 2.28 2.12 1decA1 PRO 2 HB3 0.00 0.01 0.00 -0.04 2.02 2.00 1decA1 PRO 2 HG2 0.00 0.01 0.01 -0.04 2.03 2.01 1decA1 PRO 2 HG3 0.00 0.04 0.03 -0.04 2.03 2.05 1decA1 PRO 2 HD2 0.00 0.06 0.12 -0.04 3.68 3.82 1decA1 PRO 2 HD3 0.00 0.16 0.11 -0.04 3.65 3.88 1decA1 ARG 3 H 0.00 0.10 0.09 -0.55 8.46 8.10 1decA1 ARG 3 HA 0.00 0.14 0.59 -0.75 4.34 4.31 1decA1 ARG 3 HB2 0.00 -0.04 0.19 -0.04 1.90 2.01 1decA1 ARG 3 HB3 0.00 0.01 0.05 -0.04 1.80 1.82 1decA1 ARG 3 HG2 0.00 0.05 -0.01 -0.04 1.67 1.68 1decA1 ARG 3 HG3 0.00 0.02 0.01 -0.04 1.67 1.67 1decA1 ARG 3 HD2 0.00 0.01 0.00 -0.04 3.22 3.19 1decA1 ARG 3 HD3 0.00 -0.03 0.02 -0.04 3.22 3.17 1decA1 LEU 4 H 0.00 0.29 0.08 -0.55 8.37 8.20 1decA1 LEU 4 HA 0.01 0.16 0.54 -0.75 4.35 4.30 1decA1 LEU 4 HB2 0.01 -0.03 -0.05 -0.04 1.64 1.52 1decA1 LEU 4 HB3 0.01 0.03 -0.16 -0.04 1.64 1.48 1decA1 LEU 4 HG 0.00 0.11 -0.40 -0.04 1.64 1.31 1decA1 LEU 4 HD13 0.00 -0.02 -0.24 -0.04 0.93 0.63 1decA1 LEU 4 HD23 0.00 0.03 -0.30 -0.04 0.89 0.58 1decA1 PRO 5 HA 0.01 0.06 0.47 -0.51 4.44 4.47 1decA1 PRO 5 HB2 0.01 0.02 -0.07 -0.04 2.28 2.20 1decA1 PRO 5 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 1decA1 PRO 5 HG2 0.01 0.01 0.05 -0.04 2.03 2.05 1decA1 PRO 5 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 1decA1 PRO 5 HD2 0.01 0.29 0.24 -0.04 3.68 4.18 1decA1 PRO 5 HD3 0.01 0.20 0.22 -0.04 3.65 4.03 1decA1 GLN 6 H 0.02 0.12 0.15 -0.55 8.47 8.21 1decA1 GLN 6 HA 0.03 0.09 0.81 -0.75 4.36 4.55 1decA1 GLN 6 HB2 0.02 -0.01 0.12 -0.04 2.15 2.24 1decA1 GLN 6 HB3 0.03 -0.01 0.11 -0.04 2.02 2.11 1decA1 GLN 6 HG2 0.04 -0.03 0.04 -0.04 2.40 2.41 1decA1 GLN 6 HG3 0.08 0.14 0.02 -0.04 2.39 2.59 1decA1 GLN 6 HE21 0.05 -0.04 0.11 -0.04 6.97 7.04 1decA1 GLN 6 HE22 0.01 0.25 0.01 -0.04 7.69 7.92 1decA1 CYS 7 H 0.07 0.47 0.17 -0.55 8.50 8.67 1decA1 CYS 7 HA 0.08 -0.03 0.22 -0.75 4.58 4.10 1decA1 CYS 7 HB2 0.20 0.08 -0.04 -0.04 2.97 3.17 1decA1 CYS 7 HB3 0.28 -0.10 -0.16 -0.04 2.97 2.95 1decA1 GLN 8 H 0.05 -0.04 0.05 -0.55 8.47 7.98 1decA1 GLN 8 HA -0.18 0.21 0.77 -0.75 4.36 4.41 1decA1 GLN 8 HB2 -0.07 -0.08 0.06 -0.04 2.15 2.01 1decA1 GLN 8 HB3 -0.13 0.05 -0.02 -0.04 2.02 1.88 1decA1 GLN 8 HG2 -0.05 0.05 -0.06 -0.04 2.40 2.30 1decA1 GLN 8 HG3 -0.02 0.05 -0.16 -0.04 2.39 2.23 1decA1 GLN 8 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 1decA1 GLN 8 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.61 1decA1 GLY 9 H -0.08 -0.06 -0.12 -0.55 8.43 7.63 1decA1 GLY 9 HA2 -0.11 0.08 0.31 -0.51 4.01 3.78 1decA1 GLY 9 HA3 -0.30 0.14 0.50 -0.51 4.01 3.84 1decA1 ASP 10 H 0.08 0.27 0.13 -0.55 8.40 8.33 1decA1 ASP 10 HA 0.02 0.05 0.50 -0.75 4.63 4.46 1decA1 ASP 10 HB2 0.00 0.01 0.03 -0.04 2.71 2.71 1decA1 ASP 10 HB3 -0.01 0.12 0.30 -0.04 2.70 3.06 1decA1 ASP 11 H 0.02 -0.08 0.14 -0.55 8.40 7.93 1decA1 ASP 11 HA -0.00 0.13 0.27 -0.75 4.63 4.28 1decA1 ASP 11 HB2 0.02 -0.03 0.05 -0.04 2.71 2.71 1decA1 ASP 11 HB3 0.01 0.11 0.04 -0.04 2.70 2.81 1decA1 GLN 12 H -0.00 0.08 0.15 -0.55 8.47 8.14 1decA1 GLN 12 HA -0.00 0.16 0.66 -0.75 4.36 4.42 1decA1 GLN 12 HB2 -0.00 -0.04 0.13 -0.04 2.15 2.20 1decA1 GLN 12 HB3 -0.00 0.03 0.02 -0.04 2.02 2.03 1decA1 GLN 12 HG2 -0.00 0.04 0.03 -0.04 2.40 2.43 1decA1 GLN 12 HG3 -0.01 -0.00 0.04 -0.04 2.39 2.38 1decA1 GLN 12 HE21 -0.00 0.01 0.01 -0.04 6.97 6.95 1decA1 GLN 12 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.64 1decA1 GLU 13 H 0.00 0.02 0.04 -0.55 8.60 8.12 1decA1 GLU 13 HA 0.00 0.21 0.74 -0.75 4.29 4.49 1decA1 GLU 13 HB2 0.00 0.01 0.01 -0.04 2.09 2.08 1decA1 GLU 13 HB3 0.00 -0.00 0.12 -0.04 1.99 2.07 1decA1 GLU 13 HG2 0.00 0.07 -0.03 -0.04 2.34 2.34 1decA1 GLU 13 HG3 0.00 -0.08 -0.24 -0.04 2.34 1.98 1decA1 LYS 14 H 0.01 0.10 0.11 -0.55 8.42 8.08 1decA1 LYS 14 HA 0.01 0.11 0.37 -0.75 4.32 4.06 1decA1 LYS 14 HB2 0.00 -0.03 0.10 -0.04 1.87 1.90 1decA1 LYS 14 HB3 0.01 -0.01 0.07 -0.04 1.79 1.81 1decA1 LYS 14 HG2 0.01 0.01 -0.21 -0.04 1.46 1.23 1decA1 LYS 14 HG3 0.00 0.07 -0.28 -0.04 1.46 1.22 1decA1 LYS 14 HD2 0.00 -0.02 -0.11 -0.04 1.69 1.53 1decA1 LYS 14 HD3 0.00 0.02 -0.20 -0.04 1.68 1.46 1decA1 LYS 14 HE2 0.00 -0.00 -0.10 -0.04 2.99 2.85 1decA1 LYS 14 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.90 1decA1 CYS 15 H 0.01 0.51 0.24 -0.55 8.50 8.71 1decA1 CYS 15 HA 0.01 0.22 0.61 -0.75 4.58 4.67 1decA1 CYS 15 HB2 0.03 -0.02 -0.46 -0.04 2.97 2.48 1decA1 CYS 15 HB3 0.02 0.05 -0.50 -0.04 2.97 2.50 1decA1 LEU 16 H 0.02 0.73 0.21 -0.55 8.37 8.78 1decA1 LEU 16 HA -0.00 0.12 0.38 -0.75 4.35 4.10 1decA1 LEU 16 HB2 0.01 -0.05 0.14 -0.04 1.64 1.71 1decA1 LEU 16 HB3 0.00 0.01 -0.21 -0.04 1.64 1.40 1decA1 LEU 16 HG 0.01 0.09 -0.09 -0.04 1.64 1.61 1decA1 LEU 16 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.84 1decA1 LEU 16 HD23 0.00 -0.02 -0.22 -0.04 0.89 0.61 1decA1 CYS 17 H -0.02 0.73 0.23 -0.55 8.50 8.89 1decA1 CYS 17 HA -0.11 0.07 0.62 -0.75 4.58 4.41 1decA1 CYS 17 HB2 -0.06 0.02 -0.03 -0.04 2.97 2.86 1decA1 CYS 17 HB3 -0.08 -0.02 0.03 -0.04 2.97 2.86 1decA1 ASN 18 H -0.08 0.25 0.01 -0.55 8.53 8.16 1decA1 ASN 18 HA -0.04 0.03 0.37 -0.75 4.76 4.37 1decA1 ASN 18 HB2 -0.10 0.05 0.05 -0.04 2.88 2.84 1decA1 ASN 18 HB3 -0.05 0.16 0.29 -0.04 2.79 3.15 1decA1 ASN 18 HD21 -0.02 0.04 0.00 -0.04 7.03 7.01 1decA1 ASN 18 HD22 -0.01 -0.03 -0.04 -0.04 7.74 7.62 1decA1 LYS 19 H -0.03 0.43 0.05 -0.55 8.42 8.31 1decA1 LYS 19 HA -0.01 0.08 0.19 -0.75 4.32 3.83 1decA1 LYS 19 HB2 -0.00 -0.01 0.14 -0.04 1.87 1.96 1decA1 LYS 19 HB3 -0.00 0.10 0.08 -0.04 1.79 1.92 1decA1 LYS 19 HG2 -0.01 -0.03 -0.13 -0.04 1.46 1.25 1decA1 LYS 19 HG3 -0.01 0.02 0.06 -0.04 1.46 1.49 1decA1 LYS 19 HD2 -0.00 -0.00 0.03 -0.04 1.69 1.68 1decA1 LYS 19 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 1decA1 LYS 19 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.92 1decA1 LYS 19 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 1decA1 ASP 20 H -0.02 0.14 -0.20 -0.55 8.40 7.78 1decA1 ASP 20 HA -0.00 0.13 0.77 -0.75 4.63 4.77 1decA1 ASP 20 HB2 -0.02 0.06 0.16 -0.04 2.71 2.87 1decA1 ASP 20 HB3 -0.00 0.03 -0.00 -0.04 2.70 2.68 1decA1 GLU 21 H -0.00 0.17 0.06 -0.55 8.60 8.28 1decA1 GLU 21 HA 0.00 0.06 0.31 -0.75 4.29 3.91 1decA1 GLU 21 HB2 0.00 -0.01 0.16 -0.04 2.09 2.20 1decA1 GLU 21 HB3 0.00 0.03 -0.01 -0.04 1.99 1.97 1decA1 GLU 21 HG2 0.00 0.02 -0.10 -0.04 2.34 2.22 1decA1 GLU 21 HG3 0.00 -0.03 -0.01 -0.04 2.34 2.27 1decA1 CYS 22 H -0.00 0.47 0.34 -0.55 8.50 8.77 1decA1 CYS 22 HA -0.00 0.17 0.62 -0.75 4.58 4.61 1decA1 CYS 22 HB2 -0.01 0.05 -0.11 -0.04 2.97 2.86 1decA1 CYS 22 HB3 -0.01 -0.01 0.06 -0.04 2.97 2.97 1decA1 PRO 23 HA 0.00 0.05 0.33 -0.51 4.44 4.32 1decA1 PRO 23 HB2 0.01 0.09 0.01 -0.04 2.28 2.34 1decA1 PRO 23 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 1decA1 PRO 23 HG2 0.01 -0.01 0.02 -0.04 2.03 2.01 1decA1 PRO 23 HG3 0.01 0.06 0.05 -0.04 2.03 2.10 1decA1 PRO 23 HD2 0.00 0.09 0.16 -0.04 3.68 3.88 1decA1 PRO 23 HD3 0.00 0.18 0.18 -0.04 3.65 3.98 1decA1 PRO 24 HA 0.01 -0.05 0.14 -0.51 4.44 4.04 1decA1 PRO 24 HB2 0.01 0.23 -0.22 -0.04 2.28 2.26 1decA1 PRO 24 HB3 0.01 -0.06 -0.72 -0.04 2.02 1.21 1decA1 PRO 24 HG2 0.00 0.06 0.02 -0.04 2.03 2.08 1decA1 PRO 24 HG3 0.00 -0.08 -0.10 -0.04 2.03 1.81 1decA1 PRO 24 HD2 0.00 0.10 0.14 -0.04 3.68 3.88 1decA1 PRO 24 HD3 0.01 0.06 0.04 -0.04 3.65 3.72 1decA1 GLY 25 H 0.01 -0.11 0.17 -0.55 8.43 7.96 1decA1 GLY 25 HA2 0.01 -0.03 0.42 -0.51 4.01 3.90 1decA1 GLY 25 HA3 0.01 0.22 0.70 -0.51 4.01 4.43 1decA1 GLN 26 H 0.00 0.34 -0.39 -0.55 8.47 7.88 1decA1 GLN 26 HA -0.01 0.06 0.30 -0.75 4.36 3.96 1decA1 GLN 26 HB2 0.00 0.11 0.01 -0.04 2.15 2.23 1decA1 GLN 26 HB3 0.00 0.03 0.11 -0.04 2.02 2.12 1decA1 GLN 26 HG2 0.01 0.01 -0.06 -0.04 2.40 2.31 1decA1 GLN 26 HG3 0.01 0.04 -0.01 -0.04 2.39 2.39 1decA1 GLN 26 HE21 0.02 0.20 0.01 -0.04 6.97 7.15 1decA1 GLN 26 HE22 0.02 -0.08 0.00 -0.04 7.69 7.60 1decA1 CYS 27 H 0.00 -0.01 -0.43 -0.55 8.50 7.52 1decA1 CYS 27 HA -0.13 0.16 0.59 -0.75 4.58 4.44 1decA1 CYS 27 HB2 -0.00 0.07 -0.07 -0.04 2.97 2.93 1decA1 CYS 27 HB3 0.11 -0.20 0.03 -0.04 2.97 2.86 1decA1 ARG 28 H -0.40 0.59 0.33 -0.55 8.46 8.43 1decA1 ARG 28 HA -0.05 0.08 0.67 -0.75 4.34 4.28 1decA1 ARG 28 HB2 -1.44 0.05 0.11 -0.04 1.90 0.58 1decA1 ARG 28 HB3 -0.38 -0.03 -0.03 -0.04 1.80 1.32 1decA1 ARG 28 HG2 -0.22 0.20 -0.07 -0.04 1.67 1.54 1decA1 ARG 28 HG3 -0.12 -0.05 -0.03 -0.04 1.67 1.43 1decA1 ARG 28 HD2 -0.02 -0.04 -0.05 -0.04 3.22 3.06 1decA1 ARG 28 HD3 -0.04 0.07 -0.26 -0.04 3.22 2.94 1decA1 PHE 29 H 0.13 0.14 0.07 -0.55 8.34 8.13 1decA1 PHE 29 HA -0.06 0.16 0.64 -0.75 4.62 4.62 1decA1 PHE 29 HB2 -0.04 -0.04 0.13 -0.04 3.15 3.16 1decA1 PHE 29 HB3 -0.02 0.05 0.02 -0.04 3.06 3.07 1decA1 PHE 29 HD2 -0.05 -0.01 -0.15 -0.04 7.28 7.03 1decA1 PHE 29 HE2 -0.04 -0.09 -0.26 -0.04 7.38 6.96 1decA1 PHE 29 HZ -0.03 -0.01 -0.50 -0.04 7.32 6.75 1decA1 PRO 30 HA 0.10 0.00 0.50 -0.51 4.44 4.54 1decA1 PRO 30 HB2 0.09 0.04 -0.04 -0.04 2.28 2.33 1decA1 PRO 30 HB3 0.20 -0.03 -0.00 -0.04 2.02 2.15 1decA1 PRO 30 HG2 0.09 0.09 -0.35 -0.04 2.03 1.82 1decA1 PRO 30 HG3 0.27 0.03 -0.10 -0.04 2.03 2.19 1decA1 PRO 30 HD2 -0.03 0.10 -0.08 -0.04 3.68 3.63 1decA1 PRO 30 HD3 0.01 0.08 -0.16 -0.04 3.65 3.54 1decA1 ARG 31 H 0.06 0.03 0.12 -0.55 8.46 8.12 1decA1 ARG 31 HA 0.05 0.14 0.26 -0.75 4.34 4.04 1decA1 ARG 31 HB2 0.04 -0.02 0.08 -0.04 1.90 1.95 1decA1 ARG 31 HB3 0.03 -0.04 0.09 -0.04 1.80 1.84 1decA1 ARG 31 HG2 0.04 0.05 0.02 -0.04 1.67 1.74 1decA1 ARG 31 HG3 0.05 0.01 0.06 -0.04 1.67 1.75 1decA1 ARG 31 HD2 0.03 -0.02 0.03 -0.04 3.22 3.21 1decA1 ARG 31 HD3 0.02 -0.01 0.02 -0.04 3.22 3.21 1decA1 GLY 32 H 0.03 0.10 0.13 -0.55 8.43 8.15 1decA1 GLY 32 HA2 0.02 0.02 0.34 -0.51 4.01 3.88 1decA1 GLY 32 HA3 0.02 0.00 0.26 -0.51 4.01 3.78 1decA1 ASP 33 H 0.02 0.15 0.12 -0.55 8.40 8.14 1decA1 ASP 33 HA 0.02 0.19 0.69 -0.75 4.63 4.77 1decA1 ASP 33 HB2 0.01 -0.03 0.17 -0.04 2.71 2.82 1decA1 ASP 33 HB3 0.01 0.01 0.16 -0.04 2.70 2.83 1decA1 ALA 34 H 0.03 0.33 -0.44 -0.55 8.40 7.76 1decA1 ALA 34 HA 0.02 0.03 0.66 -0.75 4.34 4.30 1decA1 ALA 34 HB3 0.04 0.02 -0.12 -0.04 1.41 1.30 1decA1 ASP 35 H 0.02 0.06 0.05 -0.55 8.40 7.98 1decA1 ASP 35 HA -0.01 0.12 0.32 -0.75 4.63 4.32 1decA1 ASP 35 HB2 0.00 -0.04 0.02 -0.04 2.71 2.65 1decA1 ASP 35 HB3 -0.02 0.06 -0.03 -0.04 2.70 2.68 1decA1 PRO 36 HA -0.37 0.20 0.53 -0.51 4.44 4.28 1decA1 PRO 36 HB2 -0.45 -0.17 -0.04 -0.04 2.28 1.58 1decA1 PRO 36 HB3 -1.40 0.05 -0.06 -0.04 2.02 0.57 1decA1 PRO 36 HG2 -0.22 -0.00 0.08 -0.04 2.03 1.85 1decA1 PRO 36 HG3 -0.38 0.09 0.06 -0.04 2.03 1.76 1decA1 PRO 36 HD2 -0.09 0.02 0.19 -0.04 3.68 3.76 1decA1 PRO 36 HD3 -0.05 0.20 0.21 -0.04 3.65 3.98 1decA1 TYR 37 H -0.34 0.42 0.32 -0.55 8.29 8.13 1decA1 TYR 37 HA -0.09 0.12 0.74 -0.75 4.56 4.58 1decA1 TYR 37 HB2 -0.05 0.01 -0.00 -0.04 3.06 2.98 1decA1 TYR 37 HB3 -0.06 0.06 -0.00 -0.04 2.98 2.94 1decA1 TYR 37 HD2 -0.04 0.10 -0.22 -0.04 7.15 6.95 1decA1 TYR 37 HE2 -0.01 -0.03 -0.09 -0.04 6.85 6.68 1decA1 CYS 38 H 0.05 0.17 0.15 -0.55 8.50 8.32 1decA1 CYS 38 HA -0.05 0.08 0.65 -0.75 4.58 4.50 1decA1 CYS 38 HB2 -0.01 0.02 0.03 -0.04 2.97 2.96 1decA1 CYS 38 HB3 0.02 -0.01 0.10 -0.04 2.97 3.04 1decA1 GLU 39 H -0.01 0.48 0.15 -0.55 8.60 8.67 1decA1 GLU 39 HA 0.18 0.11 0.30 -0.75 4.29 4.12 1decA1 GLU 39 HB2 0.06 0.06 0.08 -0.04 2.09 2.25 1decA1 GLU 39 HB3 0.03 0.00 0.17 -0.04 1.99 2.15 1decA1 GLU 39 HG2 0.07 -0.02 0.04 -0.04 2.34 2.39 1decA1 GLU 39 HG3 0.16 -0.01 0.02 -0.04 2.34 2.47