============================================================================= 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 -1.540 2.813 0.394 -99.200 -91.000 TYR 37 0.840 -9.200 -0.317 -3.537 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1decA14 ALA 1 HA 0.00 -0.02 0.17 -0.75 4.34 3.74 1decA14 ALA 1 HB3 0.00 -0.01 -0.01 -0.04 1.41 1.35 1decA14 PRO 2 HA 0.00 0.02 0.38 -0.51 4.44 4.34 1decA14 PRO 2 HB2 0.00 -0.01 0.08 -0.04 2.28 2.31 1decA14 PRO 2 HB3 0.00 0.01 0.03 -0.04 2.02 2.02 1decA14 PRO 2 HG2 0.00 0.00 0.06 -0.04 2.03 2.06 1decA14 PRO 2 HG3 0.00 0.04 0.04 -0.04 2.03 2.07 1decA14 PRO 2 HD2 0.00 0.06 0.16 -0.04 3.68 3.86 1decA14 PRO 2 HD3 0.00 0.15 0.13 -0.04 3.65 3.89 1decA14 ARG 3 H 0.00 0.18 0.17 -0.55 8.46 8.26 1decA14 ARG 3 HA 0.00 0.11 0.79 -0.75 4.34 4.49 1decA14 ARG 3 HB2 0.00 -0.02 0.14 -0.04 1.90 1.99 1decA14 ARG 3 HB3 0.00 -0.01 -0.02 -0.04 1.80 1.73 1decA14 ARG 3 HG2 0.00 -0.01 -0.09 -0.04 1.67 1.54 1decA14 ARG 3 HG3 0.00 0.19 -0.28 -0.04 1.67 1.54 1decA14 ARG 3 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.13 1decA14 ARG 3 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 1decA14 LEU 4 H 0.01 0.14 0.04 -0.55 8.37 8.01 1decA14 LEU 4 HA 0.01 0.15 0.51 -0.75 4.35 4.27 1decA14 LEU 4 HB2 0.01 -0.03 0.04 -0.04 1.64 1.62 1decA14 LEU 4 HB3 0.01 0.03 -0.08 -0.04 1.64 1.56 1decA14 LEU 4 HG 0.01 -0.01 -0.13 -0.04 1.64 1.47 1decA14 LEU 4 HD13 0.01 -0.02 -0.17 -0.04 0.93 0.70 1decA14 LEU 4 HD23 0.01 0.02 -0.19 -0.04 0.89 0.69 1decA14 PRO 5 HA 0.01 0.07 0.44 -0.51 4.44 4.45 1decA14 PRO 5 HB2 0.01 -0.00 -0.11 -0.04 2.28 2.14 1decA14 PRO 5 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 1decA14 PRO 5 HG2 0.01 -0.01 0.02 -0.04 2.03 2.01 1decA14 PRO 5 HG3 0.01 0.05 0.07 -0.04 2.03 2.11 1decA14 PRO 5 HD2 0.01 0.29 0.24 -0.04 3.68 4.18 1decA14 PRO 5 HD3 0.01 0.26 0.29 -0.04 3.65 4.17 1decA14 GLN 6 H 0.02 0.14 0.15 -0.55 8.47 8.23 1decA14 GLN 6 HA 0.03 0.11 0.86 -0.75 4.36 4.61 1decA14 GLN 6 HB2 0.03 0.01 0.11 -0.04 2.15 2.25 1decA14 GLN 6 HB3 0.03 -0.03 0.12 -0.04 2.02 2.10 1decA14 GLN 6 HG2 0.04 -0.03 0.04 -0.04 2.40 2.41 1decA14 GLN 6 HG3 0.08 0.16 -0.03 -0.04 2.39 2.55 1decA14 GLN 6 HE21 0.02 -0.08 0.04 -0.04 6.97 6.92 1decA14 GLN 6 HE22 0.01 0.30 0.05 -0.04 7.69 8.01 1decA14 CYS 7 H 0.08 0.46 0.12 -0.55 8.50 8.62 1decA14 CYS 7 HA 0.08 -0.03 0.20 -0.75 4.58 4.07 1decA14 CYS 7 HB2 0.21 0.07 -0.02 -0.04 2.97 3.18 1decA14 CYS 7 HB3 0.31 -0.09 -0.15 -0.04 2.97 3.00 1decA14 GLN 8 H 0.02 -0.04 0.04 -0.55 8.47 7.95 1decA14 GLN 8 HA -0.20 0.22 0.77 -0.75 4.36 4.40 1decA14 GLN 8 HB2 -0.09 -0.09 0.06 -0.04 2.15 1.99 1decA14 GLN 8 HB3 -0.14 0.05 -0.03 -0.04 2.02 1.86 1decA14 GLN 8 HG2 -0.05 0.06 -0.08 -0.04 2.40 2.29 1decA14 GLN 8 HG3 -0.02 0.06 -0.17 -0.04 2.39 2.22 1decA14 GLN 8 HE21 -0.05 0.02 -0.02 -0.04 6.97 6.88 1decA14 GLN 8 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.58 1decA14 GLY 9 H -0.15 -0.04 -0.12 -0.55 8.43 7.58 1decA14 GLY 9 HA2 -0.43 0.08 0.33 -0.51 4.01 3.49 1decA14 GLY 9 HA3 -0.35 0.11 0.40 -0.51 4.01 3.66 1decA14 ASP 10 H 0.08 0.28 0.08 -0.55 8.40 8.30 1decA14 ASP 10 HA 0.03 0.08 0.40 -0.75 4.63 4.39 1decA14 ASP 10 HB2 0.01 0.00 -0.01 -0.04 2.71 2.66 1decA14 ASP 10 HB3 -0.01 0.11 0.24 -0.04 2.70 2.99 1decA14 ASP 11 H 0.03 0.05 0.06 -0.55 8.40 8.00 1decA14 ASP 11 HA -0.01 0.11 0.09 -0.75 4.63 4.07 1decA14 ASP 11 HB2 0.03 0.04 0.00 -0.04 2.71 2.73 1decA14 ASP 11 HB3 0.01 0.12 0.02 -0.04 2.70 2.81 1decA14 GLN 12 H -0.00 0.08 0.15 -0.55 8.47 8.16 1decA14 GLN 12 HA -0.00 0.15 0.69 -0.75 4.36 4.45 1decA14 GLN 12 HB2 -0.00 -0.03 0.11 -0.04 2.15 2.19 1decA14 GLN 12 HB3 -0.00 0.02 0.04 -0.04 2.02 2.04 1decA14 GLN 12 HG2 -0.01 0.04 0.03 -0.04 2.40 2.43 1decA14 GLN 12 HG3 -0.01 0.01 0.04 -0.04 2.39 2.39 1decA14 GLN 12 HE21 -0.01 0.01 0.02 -0.04 6.97 6.95 1decA14 GLN 12 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.65 1decA14 GLU 13 H 0.00 0.03 0.03 -0.55 8.60 8.12 1decA14 GLU 13 HA 0.00 0.18 0.73 -0.75 4.29 4.45 1decA14 GLU 13 HB2 0.00 0.01 -0.02 -0.04 2.09 2.04 1decA14 GLU 13 HB3 0.00 0.04 0.10 -0.04 1.99 2.09 1decA14 GLU 13 HG2 0.00 0.04 -0.00 -0.04 2.34 2.33 1decA14 GLU 13 HG3 0.00 0.07 -0.03 -0.04 2.34 2.35 1decA14 LYS 14 H 0.01 0.11 0.10 -0.55 8.42 8.08 1decA14 LYS 14 HA 0.01 0.11 0.39 -0.75 4.32 4.08 1decA14 LYS 14 HB2 0.01 -0.01 0.08 -0.04 1.87 1.90 1decA14 LYS 14 HB3 0.01 0.00 0.08 -0.04 1.79 1.84 1decA14 LYS 14 HG2 0.01 0.01 -0.29 -0.04 1.46 1.14 1decA14 LYS 14 HG3 0.01 0.01 -0.37 -0.04 1.46 1.06 1decA14 LYS 14 HD2 0.00 -0.00 -0.07 -0.04 1.69 1.58 1decA14 LYS 14 HD3 0.00 -0.00 -0.08 -0.04 1.68 1.56 1decA14 LYS 14 HE2 0.00 0.01 -0.09 -0.04 2.99 2.87 1decA14 LYS 14 HE3 0.00 -0.02 -0.16 -0.04 2.99 2.78 1decA14 CYS 15 H 0.01 0.45 0.21 -0.55 8.50 8.63 1decA14 CYS 15 HA 0.02 0.21 0.60 -0.75 4.58 4.65 1decA14 CYS 15 HB2 0.03 -0.02 -0.54 -0.04 2.97 2.40 1decA14 CYS 15 HB3 0.02 0.05 -0.48 -0.04 2.97 2.51 1decA14 LEU 16 H 0.02 0.74 0.13 -0.55 8.37 8.72 1decA14 LEU 16 HA 0.01 0.02 0.09 -0.75 4.35 3.71 1decA14 LEU 16 HB2 0.02 -0.06 0.15 -0.04 1.64 1.70 1decA14 LEU 16 HB3 0.01 0.06 -0.32 -0.04 1.64 1.35 1decA14 LEU 16 HG 0.01 0.06 -0.08 -0.04 1.64 1.59 1decA14 LEU 16 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.84 1decA14 LEU 16 HD23 0.00 -0.00 -0.15 -0.04 0.89 0.70 1decA14 CYS 17 H -0.01 0.59 -0.06 -0.55 8.50 8.48 1decA14 CYS 17 HA -0.07 0.06 0.56 -0.75 4.58 4.37 1decA14 CYS 17 HB2 -0.04 0.02 -0.03 -0.04 2.97 2.88 1decA14 CYS 17 HB3 -0.06 -0.01 0.07 -0.04 2.97 2.93 1decA14 ASN 18 H -0.05 0.31 -0.06 -0.55 8.53 8.18 1decA14 ASN 18 HA -0.03 0.04 0.36 -0.75 4.76 4.38 1decA14 ASN 18 HB2 -0.09 0.07 0.08 -0.04 2.88 2.89 1decA14 ASN 18 HB3 -0.04 0.09 0.42 -0.04 2.79 3.21 1decA14 ASN 18 HD21 -0.02 0.01 0.04 -0.04 7.03 7.03 1decA14 ASN 18 HD22 -0.01 -0.03 -0.02 -0.04 7.74 7.65 1decA14 LYS 19 H -0.02 0.30 0.09 -0.55 8.42 8.24 1decA14 LYS 19 HA -0.00 0.17 0.65 -0.75 4.32 4.38 1decA14 LYS 19 HB2 -0.00 0.01 0.01 -0.04 1.87 1.85 1decA14 LYS 19 HB3 -0.00 -0.01 0.05 -0.04 1.79 1.79 1decA14 LYS 19 HG2 -0.00 0.08 -0.12 -0.04 1.46 1.39 1decA14 LYS 19 HG3 -0.01 -0.04 -0.19 -0.04 1.46 1.19 1decA14 LYS 19 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 1decA14 LYS 19 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.62 1decA14 LYS 19 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1decA14 LYS 19 HE3 0.00 0.02 -0.03 -0.04 2.99 2.93 1decA14 ASP 20 H -0.01 0.29 0.03 -0.55 8.40 8.16 1decA14 ASP 20 HA -0.00 0.09 0.53 -0.75 4.63 4.50 1decA14 ASP 20 HB2 -0.00 0.03 0.19 -0.04 2.71 2.89 1decA14 ASP 20 HB3 0.00 0.08 0.01 -0.04 2.70 2.75 1decA14 GLU 21 H 0.00 0.14 0.15 -0.55 8.60 8.35 1decA14 GLU 21 HA 0.00 0.08 0.23 -0.75 4.29 3.85 1decA14 GLU 21 HB2 0.00 0.01 -0.07 -0.04 2.09 1.99 1decA14 GLU 21 HB3 0.00 0.03 0.03 -0.04 1.99 2.01 1decA14 GLU 21 HG2 0.00 -0.03 0.11 -0.04 2.34 2.38 1decA14 GLU 21 HG3 0.00 0.01 -0.01 -0.04 2.34 2.31 1decA14 CYS 22 H 0.01 0.47 0.22 -0.55 8.50 8.65 1decA14 CYS 22 HA 0.00 0.17 0.79 -0.75 4.58 4.79 1decA14 CYS 22 HB2 -0.01 0.12 -0.15 -0.04 2.97 2.89 1decA14 CYS 22 HB3 -0.00 -0.05 0.07 -0.04 2.97 2.95 1decA14 PRO 23 HA 0.01 0.00 0.36 -0.51 4.44 4.30 1decA14 PRO 23 HB2 0.01 0.07 -0.01 -0.04 2.28 2.30 1decA14 PRO 23 HB3 0.01 0.03 0.09 -0.04 2.02 2.10 1decA14 PRO 23 HG2 0.01 0.05 0.05 -0.04 2.03 2.09 1decA14 PRO 23 HG3 0.01 0.02 0.01 -0.04 2.03 2.03 1decA14 PRO 23 HD2 0.01 0.11 0.17 -0.04 3.68 3.93 1decA14 PRO 23 HD3 0.01 0.18 0.13 -0.04 3.65 3.93 1decA14 PRO 24 HA 0.01 -0.02 0.15 -0.51 4.44 4.08 1decA14 PRO 24 HB2 0.00 -0.03 0.03 -0.04 2.28 2.24 1decA14 PRO 24 HB3 0.00 0.24 0.01 -0.04 2.02 2.23 1decA14 PRO 24 HG2 0.00 0.05 -0.01 -0.04 2.03 2.04 1decA14 PRO 24 HG3 0.01 -0.01 -0.55 -0.04 2.03 1.44 1decA14 PRO 24 HD2 0.01 0.08 0.12 -0.04 3.68 3.85 1decA14 PRO 24 HD3 0.01 0.06 -0.25 -0.04 3.65 3.42 1decA14 GLY 25 H 0.01 0.14 0.11 -0.55 8.43 8.15 1decA14 GLY 25 HA2 0.01 0.02 0.36 -0.51 4.01 3.89 1decA14 GLY 25 HA3 0.01 0.17 0.63 -0.51 4.01 4.30 1decA14 GLN 26 H 0.01 0.45 -0.40 -0.55 8.47 7.97 1decA14 GLN 26 HA -0.00 0.05 0.25 -0.75 4.36 3.90 1decA14 GLN 26 HB2 0.00 0.14 0.02 -0.04 2.15 2.27 1decA14 GLN 26 HB3 0.00 -0.17 0.08 -0.04 2.02 1.89 1decA14 GLN 26 HG2 0.01 0.10 0.01 -0.04 2.40 2.48 1decA14 GLN 26 HG3 0.01 -0.04 0.03 -0.04 2.39 2.35 1decA14 GLN 26 HE21 0.01 -0.05 -0.03 -0.04 6.97 6.86 1decA14 GLN 26 HE22 0.01 0.02 -0.07 -0.04 7.69 7.61 1decA14 CYS 27 H 0.01 0.06 -0.30 -0.55 8.50 7.71 1decA14 CYS 27 HA -0.11 0.13 0.42 -0.75 4.58 4.27 1decA14 CYS 27 HB2 0.01 0.08 -0.04 -0.04 2.97 2.98 1decA14 CYS 27 HB3 0.11 -0.20 0.04 -0.04 2.97 2.87 1decA14 ARG 28 H -0.36 0.59 0.42 -0.55 8.46 8.56 1decA14 ARG 28 HA -0.06 0.07 0.63 -0.75 4.34 4.23 1decA14 ARG 28 HB2 -1.44 0.02 0.11 -0.04 1.90 0.55 1decA14 ARG 28 HB3 -0.38 -0.06 0.02 -0.04 1.80 1.34 1decA14 ARG 28 HG2 -0.29 0.21 0.09 -0.04 1.67 1.63 1decA14 ARG 28 HG3 -0.19 -0.06 -0.01 -0.04 1.67 1.37 1decA14 ARG 28 HD2 -0.04 -0.05 -0.04 -0.04 3.22 3.05 1decA14 ARG 28 HD3 -0.06 0.05 -0.27 -0.04 3.22 2.89 1decA14 PHE 29 H 0.06 0.13 0.05 -0.55 8.34 8.03 1decA14 PHE 29 HA -0.06 0.18 0.74 -0.75 4.62 4.73 1decA14 PHE 29 HB2 -0.04 -0.06 0.11 -0.04 3.15 3.12 1decA14 PHE 29 HB3 -0.02 0.05 0.04 -0.04 3.06 3.08 1decA14 PHE 29 HD2 -0.05 -0.01 -0.20 -0.04 7.28 6.98 1decA14 PHE 29 HE2 -0.03 -0.08 -0.24 -0.04 7.38 6.98 1decA14 PHE 29 HZ -0.03 -0.03 -0.52 -0.04 7.32 6.70 1decA14 PRO 30 HA 0.09 0.00 0.48 -0.51 4.44 4.50 1decA14 PRO 30 HB2 0.09 0.04 -0.04 -0.04 2.28 2.33 1decA14 PRO 30 HB3 0.20 -0.03 0.00 -0.04 2.02 2.15 1decA14 PRO 30 HG2 0.08 0.10 -0.37 -0.04 2.03 1.80 1decA14 PRO 30 HG3 0.28 0.04 -0.12 -0.04 2.03 2.19 1decA14 PRO 30 HD2 -0.08 0.13 -0.14 -0.04 3.68 3.55 1decA14 PRO 30 HD3 -0.07 0.03 -0.25 -0.04 3.65 3.31 1decA14 ARG 31 H 0.06 0.03 0.13 -0.55 8.46 8.12 1decA14 ARG 31 HA 0.05 0.16 0.24 -0.75 4.34 4.04 1decA14 ARG 31 HB2 0.04 -0.02 0.10 -0.04 1.90 1.97 1decA14 ARG 31 HB3 0.03 -0.04 0.09 -0.04 1.80 1.84 1decA14 ARG 31 HG2 0.03 -0.01 0.04 -0.04 1.67 1.69 1decA14 ARG 31 HG3 0.04 0.04 0.03 -0.04 1.67 1.73 1decA14 ARG 31 HD2 0.04 0.02 0.02 -0.04 3.22 3.26 1decA14 ARG 31 HD3 0.06 0.13 -0.01 -0.04 3.22 3.36 1decA14 GLY 32 H 0.03 0.11 0.12 -0.55 8.43 8.15 1decA14 GLY 32 HA2 0.02 0.02 0.34 -0.51 4.01 3.89 1decA14 GLY 32 HA3 0.02 0.01 0.27 -0.51 4.01 3.81 1decA14 ASP 33 H 0.02 0.18 0.12 -0.55 8.40 8.17 1decA14 ASP 33 HA 0.02 0.18 0.59 -0.75 4.63 4.67 1decA14 ASP 33 HB2 0.01 -0.00 -0.01 -0.04 2.71 2.67 1decA14 ASP 33 HB3 0.01 -0.02 0.18 -0.04 2.70 2.82 1decA14 ALA 34 H 0.03 0.31 -0.34 -0.55 8.40 7.85 1decA14 ALA 34 HA 0.02 0.04 0.66 -0.75 4.34 4.30 1decA14 ALA 34 HB3 0.04 0.01 -0.12 -0.04 1.41 1.30 1decA14 ASP 35 H 0.01 0.06 0.05 -0.55 8.40 7.98 1decA14 ASP 35 HA -0.02 0.12 0.33 -0.75 4.63 4.31 1decA14 ASP 35 HB2 -0.00 -0.04 0.04 -0.04 2.71 2.67 1decA14 ASP 35 HB3 -0.02 0.07 0.00 -0.04 2.70 2.71 1decA14 PRO 36 HA -0.40 0.17 0.50 -0.51 4.44 4.20 1decA14 PRO 36 HB2 -0.41 -0.16 -0.11 -0.04 2.28 1.56 1decA14 PRO 36 HB3 -1.28 0.10 -0.00 -0.04 2.02 0.80 1decA14 PRO 36 HG2 -0.27 0.00 0.07 -0.04 2.03 1.79 1decA14 PRO 36 HG3 -0.59 0.09 0.08 -0.04 2.03 1.56 1decA14 PRO 36 HD2 -0.10 0.01 0.20 -0.04 3.68 3.75 1decA14 PRO 36 HD3 -0.08 0.20 0.22 -0.04 3.65 3.95 1decA14 TYR 37 H -0.40 0.33 0.26 -0.55 8.29 7.92 1decA14 TYR 37 HA -0.08 0.14 0.86 -0.75 4.56 4.72 1decA14 TYR 37 HB2 -0.05 0.01 0.04 -0.04 3.06 3.02 1decA14 TYR 37 HB3 -0.06 0.07 -0.04 -0.04 2.98 2.90 1decA14 TYR 37 HD2 -0.05 0.15 -0.22 -0.04 7.15 6.99 1decA14 TYR 37 HE2 -0.02 -0.03 -0.09 -0.04 6.85 6.68 1decA14 CYS 38 H 0.06 0.15 0.17 -0.55 8.50 8.34 1decA14 CYS 38 HA -0.04 0.07 0.56 -0.75 4.58 4.41 1decA14 CYS 38 HB2 -0.00 0.07 0.03 -0.04 2.97 3.03 1decA14 CYS 38 HB3 0.03 -0.02 0.09 -0.04 2.97 3.03 1decA14 GLU 39 H -0.00 0.32 0.09 -0.55 8.60 8.47 1decA14 GLU 39 HA 0.16 0.12 0.28 -0.75 4.29 4.10 1decA14 GLU 39 HB2 0.02 0.16 0.14 -0.04 2.09 2.37 1decA14 GLU 39 HB3 0.03 -0.06 0.15 -0.04 1.99 2.07 1decA14 GLU 39 HG2 0.05 -0.01 0.02 -0.04 2.34 2.36 1decA14 GLU 39 HG3 0.06 -0.02 0.05 -0.04 2.34 2.38