============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 1 1.000 16.645 -10.520 -5.622 -99.200 -91.000 PHE 5 1.000 13.402 -4.480 -1.243 -99.200 -91.000 TYR 16 0.840 -3.476 -1.740 -19.290 -99.200 -91.000 HIS 19 0.900 -5.578 -2.407 -8.696 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jshA18 PHE 1 HA 0.32 -0.04 0.20 -0.75 4.62 4.34 2jshA18 PHE 1 HB2 0.05 -0.01 0.07 -0.04 3.15 3.22 2jshA18 PHE 1 HB3 0.07 0.01 -0.02 -0.04 3.06 3.08 2jshA18 PHE 1 HD2 0.07 -0.01 -0.00 -0.04 7.28 7.29 2jshA18 PHE 1 HE2 0.03 0.01 0.02 -0.04 7.38 7.39 2jshA18 PHE 1 HZ 0.02 0.01 0.01 -0.04 7.32 7.33 2jshA18 ASN 2 H 0.42 0.25 0.04 -0.55 8.53 8.69 2jshA18 ASN 2 HA -0.07 0.18 0.80 -0.75 4.76 4.91 2jshA18 ASN 2 HB2 0.05 -0.01 0.24 -0.04 2.88 3.12 2jshA18 ASN 2 HB3 0.09 0.00 0.08 -0.04 2.79 2.92 2jshA18 ASN 2 HD21 0.17 -0.01 0.01 -0.04 7.03 7.16 2jshA18 ASN 2 HD22 0.13 -0.01 0.06 -0.04 7.74 7.88 2jshA18 ALA 3 H -0.26 0.33 -0.54 -0.55 8.40 7.38 2jshA18 ALA 3 HA -0.43 0.11 0.34 -0.75 4.34 3.61 2jshA18 ALA 3 HB3 -1.04 0.00 -0.18 -0.04 1.41 0.15 2jshA18 PRO 4 HA -0.21 0.07 0.45 -0.51 4.44 4.24 2jshA18 PRO 4 HB2 -0.13 0.07 0.24 -0.04 2.28 2.42 2jshA18 PRO 4 HB3 -0.15 0.02 0.10 -0.04 2.02 1.95 2jshA18 PRO 4 HG2 -0.17 0.05 0.08 -0.04 2.03 1.96 2jshA18 PRO 4 HG3 -0.16 0.04 0.07 -0.04 2.03 1.95 2jshA18 PRO 4 HD2 -0.35 0.12 0.10 -0.04 3.68 3.51 2jshA18 PRO 4 HD3 -0.28 0.13 0.14 -0.04 3.65 3.60 2jshA18 PHE 5 H -0.54 0.62 -0.25 -0.55 8.34 7.62 2jshA18 PHE 5 HA -0.01 0.14 0.27 -0.75 4.62 4.26 2jshA18 PHE 5 HB2 0.01 -0.13 0.19 -0.04 3.15 3.18 2jshA18 PHE 5 HB3 0.01 0.01 0.16 -0.04 3.06 3.20 2jshA18 PHE 5 HD2 0.00 -0.02 0.02 -0.04 7.28 7.24 2jshA18 PHE 5 HE2 -0.01 -0.06 -0.07 -0.04 7.38 7.20 2jshA18 PHE 5 HZ -0.00 0.00 -0.23 -0.04 7.32 7.04 2jshA18 ASP 6 H 0.23 0.19 0.10 -0.55 8.40 8.37 2jshA18 ASP 6 HA 0.06 0.27 0.71 -0.75 4.63 4.92 2jshA18 ASP 6 HB2 0.06 0.02 0.05 -0.04 2.71 2.80 2jshA18 ASP 6 HB3 0.04 0.01 0.16 -0.04 2.70 2.87 2jshA18 VAL 7 H 0.16 0.12 -0.46 -0.55 8.24 7.52 2jshA18 VAL 7 HA 0.09 0.14 0.54 -0.75 4.13 4.15 2jshA18 VAL 7 HB 0.15 0.08 -0.01 -0.04 2.12 2.29 2jshA18 VAL 7 HG13 0.18 0.02 0.10 -0.04 0.97 1.22 2jshA18 VAL 7 HG23 0.28 0.00 0.02 -0.04 0.95 1.21 2jshA18 GLY 8 H 0.04 0.18 -0.75 -0.55 8.43 7.35 2jshA18 GLY 8 HA2 0.01 0.18 0.71 -0.51 4.01 4.40 2jshA18 GLY 8 HA3 -0.00 0.14 0.22 -0.51 4.01 3.85 2jshA18 ILE 9 H 0.03 0.30 -0.44 -0.55 8.25 7.59 2jshA18 ILE 9 HA 0.00 0.15 0.66 -0.75 4.18 4.25 2jshA18 ILE 9 HB 0.03 0.30 0.09 -0.04 1.89 2.27 2jshA18 ILE 9 HG12 0.01 -0.01 0.01 -0.04 1.49 1.46 2jshA18 ILE 9 HG13 0.01 -0.06 0.00 -0.04 1.21 1.12 2jshA18 ILE 9 HG23 0.02 -0.03 -0.05 -0.04 0.93 0.83 2jshA18 ILE 9 HD13 0.02 0.01 -0.04 -0.04 0.88 0.83 2jshA18 LYS 10 H 0.02 0.18 -0.35 -0.55 8.42 7.72 2jshA18 LYS 10 HA 0.02 0.06 0.31 -0.75 4.32 3.96 2jshA18 LYS 10 HB2 0.01 0.02 -0.03 -0.04 1.87 1.84 2jshA18 LYS 10 HB3 0.02 0.02 0.05 -0.04 1.79 1.84 2jshA18 LYS 10 HG2 0.03 0.00 0.05 -0.04 1.46 1.50 2jshA18 LYS 10 HG3 0.03 -0.11 0.02 -0.04 1.46 1.36 2jshA18 LYS 10 HD2 0.04 -0.04 0.04 -0.04 1.69 1.68 2jshA18 LYS 10 HD3 0.06 0.10 0.12 -0.04 1.68 1.92 2jshA18 LYS 10 HE2 0.03 0.11 0.19 -0.04 2.99 3.28 2jshA18 LYS 10 HE3 0.02 -0.29 0.02 -0.04 2.99 2.70 2jshA18 LEU 11 H 0.00 0.13 -0.83 -0.55 8.37 7.13 2jshA18 LEU 11 HA 0.00 0.15 0.82 -0.75 4.35 4.57 2jshA18 LEU 11 HB2 -0.02 -0.03 0.17 -0.04 1.64 1.72 2jshA18 LEU 11 HB3 -0.00 0.09 -0.02 -0.04 1.64 1.66 2jshA18 LEU 11 HG -0.02 0.05 -0.01 -0.04 1.64 1.62 2jshA18 LEU 11 HD13 0.00 -0.00 -0.29 -0.04 0.93 0.60 2jshA18 LEU 11 HD23 -0.02 0.02 -0.06 -0.04 0.89 0.79 2jshA18 SER 12 H 0.01 0.42 -0.03 -0.55 8.46 8.31 2jshA18 SER 12 HA -0.01 0.19 0.96 -0.75 4.49 4.88 2jshA18 SER 12 HB2 0.00 0.03 0.11 -0.04 3.95 4.05 2jshA18 SER 12 HB3 0.01 0.21 0.24 -0.04 3.93 4.35 2jshA18 GLY 13 H 0.02 0.22 0.15 -0.55 8.43 8.27 2jshA18 GLY 13 HA2 0.04 0.07 0.38 -0.51 4.01 3.99 2jshA18 GLY 13 HA3 0.03 0.09 0.33 -0.51 4.01 3.95 2jshA18 ALA 14 H 0.03 -0.11 -0.66 -0.55 8.40 7.11 2jshA18 ALA 14 HA 0.09 0.18 0.56 -0.75 4.34 4.41 2jshA18 ALA 14 HB3 0.03 -0.01 0.01 -0.04 1.41 1.41 2jshA18 GLN 15 H -0.03 0.03 -0.23 -0.55 8.47 7.70 2jshA18 GLN 15 HA -0.27 0.02 0.31 -0.75 4.36 3.66 2jshA18 GLN 15 HB2 -0.08 0.27 0.20 -0.04 2.15 2.50 2jshA18 GLN 15 HB3 -0.13 -0.14 0.02 -0.04 2.02 1.73 2jshA18 GLN 15 HG2 -0.18 0.00 0.05 -0.04 2.40 2.24 2jshA18 GLN 15 HG3 -0.21 -0.01 0.11 -0.04 2.39 2.25 2jshA18 GLN 15 HE21 -0.06 -0.08 0.12 -0.04 6.97 6.91 2jshA18 GLN 15 HE22 -0.04 -0.06 0.08 -0.04 7.69 7.62 2jshA18 TYR 16 H 0.02 0.23 -0.66 -0.55 8.29 7.34 2jshA18 TYR 16 HA 0.02 -0.08 0.29 -0.75 4.56 4.03 2jshA18 TYR 16 HB2 0.01 -0.11 0.04 -0.04 3.06 2.95 2jshA18 TYR 16 HB3 0.01 0.24 -0.15 -0.04 2.98 3.04 2jshA18 TYR 16 HD2 0.01 0.04 -0.40 -0.04 7.15 6.76 2jshA18 TYR 16 HE2 0.01 -0.09 -0.03 -0.04 6.85 6.70 2jshA18 GLN 17 H 0.18 0.16 0.08 -0.55 8.47 8.34 2jshA18 GLN 17 HA 0.12 0.06 0.30 -0.75 4.36 4.08 2jshA18 GLN 17 HB2 0.12 -0.02 0.14 -0.04 2.15 2.35 2jshA18 GLN 17 HB3 0.22 -0.01 -0.01 -0.04 2.02 2.18 2jshA18 GLN 17 HG2 0.30 0.44 -0.19 -0.04 2.40 2.91 2jshA18 GLN 17 HG3 0.15 -0.06 0.12 -0.04 2.39 2.56 2jshA18 GLN 17 HE21 0.15 -0.01 0.00 -0.04 6.97 7.07 2jshA18 GLN 17 HE22 0.13 -0.03 -0.01 -0.04 7.69 7.74 2jshA18 GLN 18 H 0.02 -0.10 -0.90 -0.55 8.47 6.95 2jshA18 GLN 18 HA 0.02 0.28 0.45 -0.75 4.36 4.36 2jshA18 GLN 18 HB2 -0.13 0.16 -0.11 -0.04 2.15 2.02 2jshA18 GLN 18 HB3 -0.04 -0.29 -0.02 -0.04 2.02 1.62 2jshA18 GLN 18 HG2 -0.03 0.10 0.14 -0.04 2.40 2.57 2jshA18 GLN 18 HG3 -0.08 0.06 0.06 -0.04 2.39 2.39 2jshA18 GLN 18 HE21 -0.09 0.08 0.02 -0.04 6.97 6.93 2jshA18 GLN 18 HE22 -0.11 0.02 -0.01 -0.04 7.69 7.55 2jshA18 HIS 19 H 0.13 0.03 -0.71 -0.55 8.41 7.31 2jshA18 HIS 19 HA 0.00 -0.26 0.17 -0.75 4.63 3.79 2jshA18 HIS 19 HB2 0.00 -0.02 0.08 -0.04 3.26 3.29 2jshA18 HIS 19 HB3 0.01 0.08 -0.11 -0.04 3.20 3.14 2jshA18 HIS 19 HD2 -0.00 -0.04 0.06 -0.04 6.97 6.94 2jshA18 HIS 19 HE1 -0.02 -0.03 -0.03 -0.04 7.75 7.63 2jshA18 GLY 20 H -0.05 -0.34 -0.59 -0.55 8.43 6.90 2jshA18 GLY 20 HA2 -0.20 0.24 0.82 -0.51 4.01 4.37 2jshA18 GLY 20 HA3 -0.16 0.10 0.21 -0.51 4.01 3.65 2jshA18 ARG 21 H -0.04 -0.05 0.02 -0.55 8.46 7.84 2jshA18 ARG 21 HA -0.02 0.34 0.86 -0.75 4.34 4.77 2jshA18 ARG 21 HB2 -0.02 -0.06 0.20 -0.04 1.90 1.98 2jshA18 ARG 21 HB3 -0.00 0.01 0.02 -0.04 1.80 1.79 2jshA18 ARG 21 HG2 -0.01 0.00 -0.02 -0.04 1.67 1.60 2jshA18 ARG 21 HG3 -0.01 0.02 -0.09 -0.04 1.67 1.55 2jshA18 ARG 21 HD2 -0.03 0.13 -0.13 -0.04 3.22 3.15 2jshA18 ARG 21 HD3 -0.04 0.07 -0.60 -0.04 3.22 2.61 2jshA18 ALA 22 H 0.01 0.07 0.07 -0.55 8.40 8.00 2jshA18 ALA 22 HA 0.02 0.15 0.41 -0.75 4.34 4.16 2jshA18 ALA 22 HB3 0.03 0.00 0.02 -0.04 1.41 1.42 2jshA18 LEU 23 H 0.01 -0.27 -0.73 -0.55 8.37 6.84 2jshA18 LEU 23 HA 0.03 0.02 -0.14 -0.75 4.35 3.51 2jshA18 LEU 23 HB2 0.02 0.18 -0.65 -0.04 1.64 1.15 2jshA18 LEU 23 HB3 0.03 0.02 0.06 -0.04 1.64 1.71 2jshA18 LEU 23 HG 0.01 -0.01 -0.24 -0.04 1.64 1.36 2jshA18 LEU 23 HD13 0.00 0.05 -0.20 -0.04 0.93 0.74 2jshA18 LEU 23 HD23 0.02 0.00 -0.06 -0.04 0.89 0.81