============================================================================= 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 4 1.000 -0.863 -9.280 4.843 -99.200 -91.000 PHE 5 1.000 -0.510 -5.498 -2.112 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dpqA10 LYS 1 HA 0.05 -0.08 0.20 -0.75 4.32 3.73 1dpqA10 LYS 1 HB2 0.00 0.04 -0.05 -0.04 1.87 1.82 1dpqA10 LYS 1 HB3 0.02 -0.05 0.03 -0.04 1.79 1.74 1dpqA10 LYS 1 HG2 0.01 0.01 0.04 -0.04 1.46 1.48 1dpqA10 LYS 1 HG3 0.00 0.03 0.01 -0.04 1.46 1.47 1dpqA10 LYS 1 HD2 0.02 -0.00 0.04 -0.04 1.69 1.70 1dpqA10 LYS 1 HD3 0.04 -0.04 0.05 -0.04 1.68 1.69 1dpqA10 LYS 1 HE2 0.01 0.02 0.01 -0.04 2.99 3.00 1dpqA10 LYS 1 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 1dpqA10 VAL 2 H 0.11 0.12 0.09 -0.55 8.24 8.01 1dpqA10 VAL 2 HA 0.23 -0.06 0.34 -0.75 4.13 3.89 1dpqA10 VAL 2 HB -0.10 0.01 0.06 -0.04 2.12 2.04 1dpqA10 VAL 2 HG13 -0.04 0.04 -0.27 -0.04 0.97 0.66 1dpqA10 VAL 2 HG23 -0.31 -0.03 0.10 -0.04 0.95 0.67 1dpqA10 GLY 3 H 0.03 0.01 -0.36 -0.55 8.43 7.57 1dpqA10 GLY 3 HA2 -0.02 0.22 0.64 -0.51 4.01 4.34 1dpqA10 GLY 3 HA3 -0.20 0.07 0.25 -0.51 4.01 3.62 1dpqA10 PHE 4 H -0.33 0.07 0.00 -0.55 8.34 7.53 1dpqA10 PHE 4 HA 0.03 0.08 0.34 -0.75 4.62 4.33 1dpqA10 PHE 4 HB2 0.09 -0.02 0.03 -0.04 3.15 3.21 1dpqA10 PHE 4 HB3 -0.01 0.07 0.03 -0.04 3.06 3.11 1dpqA10 PHE 4 HD2 0.08 -0.04 0.05 -0.04 7.28 7.33 1dpqA10 PHE 4 HE2 0.04 0.02 0.03 -0.04 7.38 7.42 1dpqA10 PHE 4 HZ 0.03 0.05 0.02 -0.04 7.32 7.38 1dpqA10 PHE 5 H 0.68 0.07 -0.41 -0.55 8.34 8.13 1dpqA10 PHE 5 HA 0.07 0.02 0.32 -0.75 4.62 4.28 1dpqA10 PHE 5 HB2 0.06 0.17 0.01 -0.04 3.15 3.36 1dpqA10 PHE 5 HB3 0.04 0.03 -0.03 -0.04 3.06 3.06 1dpqA10 PHE 5 HD2 0.09 -0.07 -0.00 -0.04 7.28 7.26 1dpqA10 PHE 5 HE2 0.02 0.01 0.01 -0.04 7.38 7.38 1dpqA10 PHE 5 HZ 0.01 0.02 0.00 -0.04 7.32 7.32 1dpqA10 LYS 6 H 0.18 0.34 -0.39 -0.55 8.42 8.00 1dpqA10 LYS 6 HA 0.08 -0.02 0.39 -0.75 4.32 4.01 1dpqA10 LYS 6 HB2 0.05 0.04 0.17 -0.04 1.87 2.09 1dpqA10 LYS 6 HB3 0.02 0.07 0.10 -0.04 1.79 1.93 1dpqA10 LYS 6 HG2 0.01 0.01 -0.03 -0.04 1.46 1.41 1dpqA10 LYS 6 HG3 0.02 -0.06 -0.04 -0.04 1.46 1.35 1dpqA10 LYS 6 HD2 0.02 -0.00 -0.00 -0.04 1.69 1.66 1dpqA10 LYS 6 HD3 0.04 -0.03 0.03 -0.04 1.68 1.68 1dpqA10 LYS 6 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 1dpqA10 LYS 6 HE3 0.01 0.04 0.04 -0.04 2.99 3.04 1dpqA10 ARG 7 H 0.05 0.42 -0.15 -0.55 8.46 8.22 1dpqA10 ARG 7 HA 0.01 0.01 0.36 -0.75 4.34 3.97 1dpqA10 ARG 7 HB2 0.04 0.11 0.13 -0.04 1.90 2.14 1dpqA10 ARG 7 HB3 0.02 -0.05 0.06 -0.04 1.80 1.79 1dpqA10 ARG 7 HG2 -0.02 0.08 0.06 -0.04 1.67 1.75 1dpqA10 ARG 7 HG3 0.01 -0.08 0.05 -0.04 1.67 1.60 1dpqA10 ARG 7 HD2 -0.01 0.00 0.04 -0.04 3.22 3.22 1dpqA10 ARG 7 HD3 -0.04 0.01 -0.03 -0.04 3.22 3.12 1dpqA10 ASN 8 H 0.02 0.42 -0.41 -0.55 8.53 8.02 1dpqA10 ASN 8 HA -0.01 0.01 0.50 -0.75 4.76 4.52 1dpqA10 ASN 8 HB2 -0.01 0.22 0.25 -0.04 2.88 3.30 1dpqA10 ASN 8 HB3 -0.02 -0.04 0.06 -0.04 2.79 2.75 1dpqA10 ASN 8 HD21 -0.07 -0.01 -0.03 -0.04 7.03 6.88 1dpqA10 ASN 8 HD22 -0.04 -0.06 0.01 -0.04 7.74 7.61 1dpqA10 ARG 9 H 0.04 0.51 0.10 -0.55 8.46 8.56 1dpqA10 ARG 9 HA 0.02 -0.15 0.43 -0.75 4.34 3.89 1dpqA10 ARG 9 HB2 0.06 0.03 0.13 -0.04 1.90 2.08 1dpqA10 ARG 9 HB3 0.04 0.12 0.06 -0.04 1.80 1.98 1dpqA10 ARG 9 HG2 0.03 0.04 0.03 -0.04 1.67 1.73 1dpqA10 ARG 9 HG3 0.02 -0.06 0.18 -0.04 1.67 1.77 1dpqA10 ARG 9 HD2 0.03 0.03 0.01 -0.04 3.22 3.25 1dpqA10 ARG 9 HD3 0.03 -0.05 -0.03 -0.04 3.22 3.13 1dpqA10 ALA 10 H 0.02 0.24 -1.25 -0.55 8.40 6.86 1dpqA10 ALA 10 HA 0.01 0.01 0.34 -0.75 4.34 3.95 1dpqA10 ALA 10 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 1dpqA10 ALA 11 H 0.01 0.35 -0.28 -0.55 8.40 7.93 1dpqA10 ALA 11 HA 0.00 0.25 0.84 -0.75 4.34 4.69 1dpqA10 ALA 11 HB3 0.00 -0.01 0.06 -0.04 1.41 1.42 1dpqA10 LEU 12 H 0.01 0.65 -0.32 -0.55 8.37 8.17 1dpqA10 LEU 12 HA 0.01 0.05 0.34 -0.75 4.35 3.99 1dpqA10 LEU 12 HB2 0.01 0.32 0.08 -0.04 1.64 2.00 1dpqA10 LEU 12 HB3 0.01 -0.02 0.23 -0.04 1.64 1.81 1dpqA10 LEU 12 HG 0.01 -0.00 -0.05 -0.04 1.64 1.56 1dpqA10 LEU 12 HD13 0.01 -0.00 0.03 -0.04 0.93 0.93 1dpqA10 LEU 12 HD23 0.01 0.02 -0.19 -0.04 0.89 0.69 1dpqA10 GLU 13 H 0.01 0.18 -0.04 -0.55 8.60 8.20 1dpqA10 GLU 13 HA -0.00 -0.07 0.04 -0.75 4.29 3.50 1dpqA10 GLU 13 HB2 0.02 -0.09 -0.18 -0.04 2.09 1.80 1dpqA10 GLU 13 HB3 0.01 0.23 -0.32 -0.04 1.99 1.86 1dpqA10 GLU 13 HG2 -0.00 0.08 0.07 -0.04 2.34 2.45 1dpqA10 GLU 13 HG3 -0.01 -0.07 0.08 -0.04 2.34 2.30 1dpqA10 GLU 14 H 0.00 0.05 -1.09 -0.55 8.60 7.02 1dpqA10 GLU 14 HA 0.00 0.10 0.24 -0.75 4.29 3.87 1dpqA10 GLU 14 HB2 0.00 0.07 0.05 -0.04 2.09 2.17 1dpqA10 GLU 14 HB3 -0.00 -0.15 -0.16 -0.04 1.99 1.64 1dpqA10 GLU 14 HG2 0.00 -0.03 0.02 -0.04 2.34 2.28 1dpqA10 GLU 14 HG3 0.00 0.13 0.08 -0.04 2.34 2.51 1dpqA10 ASP 15 H -0.01 -0.01 -0.47 -0.55 8.40 7.37 1dpqA10 ASP 15 HA -0.01 -0.12 0.29 -0.75 4.63 4.04 1dpqA10 ASP 15 HB2 -0.02 -0.05 -0.04 -0.04 2.71 2.56 1dpqA10 ASP 15 HB3 -0.01 0.28 -0.14 -0.04 2.70 2.79 1dpqA10 ASP 16 H -0.00 0.07 -0.12 -0.55 8.40 7.80 1dpqA10 ASP 16 HA -0.00 0.14 0.70 -0.75 4.63 4.72 1dpqA10 ASP 16 HB2 -0.00 0.21 -0.31 -0.04 2.71 2.56 1dpqA10 ASP 16 HB3 -0.00 -0.00 -0.10 -0.04 2.70 2.55 1dpqA10 GLU 17 H -0.01 0.11 -0.02 -0.55 8.60 8.14 1dpqA10 GLU 17 HA -0.00 0.12 0.34 -0.75 4.29 4.00 1dpqA10 GLU 17 HB2 -0.00 -0.03 0.10 -0.04 2.09 2.12 1dpqA10 GLU 17 HB3 -0.00 -0.00 0.01 -0.04 1.99 1.95 1dpqA10 GLU 17 HG2 -0.00 0.01 -0.02 -0.04 2.34 2.28 1dpqA10 GLU 17 HG3 -0.00 0.04 -0.02 -0.04 2.34 2.32 1dpqA10 GLU 18 H -0.00 0.01 -0.30 -0.55 8.60 7.76 1dpqA10 GLU 18 HA -0.00 0.19 0.68 -0.75 4.29 4.41 1dpqA10 GLU 18 HB2 -0.00 0.05 -0.05 -0.04 2.09 2.04 1dpqA10 GLU 18 HB3 -0.00 0.03 0.02 -0.04 1.99 2.00 1dpqA10 GLU 18 HG2 -0.01 -0.06 -0.01 -0.04 2.34 2.22 1dpqA10 GLU 18 HG3 -0.01 -0.05 -0.01 -0.04 2.34 2.23 1dpqA10 GLY 19 H -0.00 -0.08 -0.33 -0.55 8.43 7.47 1dpqA10 GLY 19 HA2 -0.00 0.07 0.40 -0.51 4.01 3.97 1dpqA10 GLY 19 HA3 -0.00 0.03 0.35 -0.51 4.01 3.88 1dpqA10 GLU 20 H -0.00 0.34 -1.34 -0.55 8.60 7.05 1dpqA10 GLU 20 HA -0.00 0.13 0.37 -0.75 4.29 4.03 1dpqA10 GLU 20 HB2 -0.00 0.02 0.03 -0.04 2.09 2.10 1dpqA10 GLU 20 HB3 -0.00 -0.05 0.03 -0.04 1.99 1.93 1dpqA10 GLU 20 HG2 -0.00 0.04 -0.33 -0.04 2.34 2.01 1dpqA10 GLU 20 HG3 -0.00 -0.00 0.03 -0.04 2.34 2.33