============================================================================= 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 7.981 -12.995 0.131 -99.200 -91.000 PHE 5 1.000 10.954 -2.303 -0.222 -99.200 -91.000 TYR 16 0.840 -3.516 -2.222 -18.955 -99.200 -91.000 HIS 19 0.900 -5.525 -2.300 -8.561 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jshA3 PHE 1 HA -0.07 -0.03 0.16 -0.75 4.62 3.93 2jshA3 PHE 1 HB2 -0.04 0.00 0.04 -0.04 3.15 3.11 2jshA3 PHE 1 HB3 -0.05 -0.04 -0.04 -0.04 3.06 2.89 2jshA3 PHE 1 HD2 -0.04 -0.00 -0.11 -0.04 7.28 7.09 2jshA3 PHE 1 HE2 -0.02 -0.01 -0.01 -0.04 7.38 7.31 2jshA3 PHE 1 HZ -0.01 -0.00 -0.00 -0.04 7.32 7.26 2jshA3 ASN 2 H 0.08 0.20 0.04 -0.55 8.53 8.31 2jshA3 ASN 2 HA 0.03 0.08 0.71 -0.75 4.76 4.82 2jshA3 ASN 2 HB2 -0.02 -0.02 -0.03 -0.04 2.88 2.77 2jshA3 ASN 2 HB3 0.01 -0.01 0.05 -0.04 2.79 2.80 2jshA3 ASN 2 HD21 -0.01 0.01 0.01 -0.04 7.03 7.00 2jshA3 ASN 2 HD22 -0.02 -0.01 -0.08 -0.04 7.74 7.59 2jshA3 ALA 3 H -0.21 0.12 0.15 -0.55 8.40 7.91 2jshA3 ALA 3 HA -0.91 -0.02 0.36 -0.75 4.34 3.02 2jshA3 ALA 3 HB3 -0.06 0.03 0.04 -0.04 1.41 1.38 2jshA3 PRO 4 HA -0.16 0.18 0.32 -0.51 4.44 4.27 2jshA3 PRO 4 HB2 -0.15 0.01 0.01 -0.04 2.28 2.10 2jshA3 PRO 4 HB3 -0.17 0.10 -0.06 -0.04 2.02 1.85 2jshA3 PRO 4 HG2 -0.28 -0.03 -0.06 -0.04 2.03 1.63 2jshA3 PRO 4 HG3 -0.27 0.19 -0.08 -0.04 2.03 1.83 2jshA3 PRO 4 HD2 -1.23 -0.02 0.07 -0.04 3.68 2.46 2jshA3 PRO 4 HD3 -0.40 0.14 -0.23 -0.04 3.65 3.12 2jshA3 PHE 5 H -0.81 -0.07 -0.73 -0.55 8.34 6.18 2jshA3 PHE 5 HA -0.02 0.17 0.31 -0.75 4.62 4.32 2jshA3 PHE 5 HB2 -0.01 -0.09 0.12 -0.04 3.15 3.14 2jshA3 PHE 5 HB3 -0.01 0.04 0.16 -0.04 3.06 3.21 2jshA3 PHE 5 HD2 -0.01 0.04 -0.02 -0.04 7.28 7.25 2jshA3 PHE 5 HE2 -0.01 0.04 0.02 -0.04 7.38 7.39 2jshA3 PHE 5 HZ 0.00 0.03 0.03 -0.04 7.32 7.34 2jshA3 ASP 6 H 0.22 0.15 0.10 -0.55 8.40 8.32 2jshA3 ASP 6 HA 0.05 0.21 0.46 -0.75 4.63 4.60 2jshA3 ASP 6 HB2 0.05 0.02 0.12 -0.04 2.71 2.86 2jshA3 ASP 6 HB3 0.06 0.01 0.01 -0.04 2.70 2.74 2jshA3 VAL 7 H 0.09 0.04 -0.72 -0.55 8.24 7.11 2jshA3 VAL 7 HA 0.03 0.08 0.56 -0.75 4.13 4.05 2jshA3 VAL 7 HB 0.00 0.26 0.08 -0.04 2.12 2.43 2jshA3 VAL 7 HG13 -0.00 0.01 0.11 -0.04 0.97 1.05 2jshA3 VAL 7 HG23 0.08 -0.03 -0.03 -0.04 0.95 0.94 2jshA3 GLY 8 H 0.01 0.27 -0.74 -0.55 8.43 7.42 2jshA3 GLY 8 HA2 -0.02 0.17 0.76 -0.51 4.01 4.40 2jshA3 GLY 8 HA3 -0.03 0.19 0.26 -0.51 4.01 3.92 2jshA3 ILE 9 H 0.01 0.29 -0.37 -0.55 8.25 7.62 2jshA3 ILE 9 HA -0.00 0.13 0.64 -0.75 4.18 4.19 2jshA3 ILE 9 HB 0.01 0.28 0.10 -0.04 1.89 2.24 2jshA3 ILE 9 HG12 0.01 -0.04 -0.01 -0.04 1.49 1.41 2jshA3 ILE 9 HG13 0.00 -0.08 -0.03 -0.04 1.21 1.06 2jshA3 ILE 9 HG23 0.01 -0.03 -0.04 -0.04 0.93 0.82 2jshA3 ILE 9 HD13 0.01 0.04 -0.02 -0.04 0.88 0.88 2jshA3 LYS 10 H -0.00 0.21 -0.41 -0.55 8.42 7.66 2jshA3 LYS 10 HA 0.00 0.05 0.31 -0.75 4.32 3.93 2jshA3 LYS 10 HB2 -0.00 0.04 -0.04 -0.04 1.87 1.83 2jshA3 LYS 10 HB3 0.00 0.01 0.06 -0.04 1.79 1.82 2jshA3 LYS 10 HG2 0.00 -0.02 0.04 -0.04 1.46 1.44 2jshA3 LYS 10 HG3 0.00 -0.11 -0.01 -0.04 1.46 1.30 2jshA3 LYS 10 HD2 -0.01 -0.06 0.04 -0.04 1.69 1.62 2jshA3 LYS 10 HD3 -0.00 0.12 0.12 -0.04 1.68 1.87 2jshA3 LYS 10 HE2 -0.02 0.23 0.22 -0.04 2.99 3.38 2jshA3 LYS 10 HE3 -0.01 -0.29 0.01 -0.04 2.99 2.65 2jshA3 LEU 11 H -0.01 0.14 -0.91 -0.55 8.37 7.05 2jshA3 LEU 11 HA 0.01 0.15 0.76 -0.75 4.35 4.52 2jshA3 LEU 11 HB2 -0.01 -0.05 0.18 -0.04 1.64 1.72 2jshA3 LEU 11 HB3 -0.00 0.09 -0.01 -0.04 1.64 1.68 2jshA3 LEU 11 HG -0.02 0.04 -0.02 -0.04 1.64 1.61 2jshA3 LEU 11 HD13 -0.01 0.02 -0.32 -0.04 0.93 0.58 2jshA3 LEU 11 HD23 -0.02 -0.00 -0.09 -0.04 0.89 0.73 2jshA3 SER 12 H 0.01 0.48 -0.04 -0.55 8.46 8.36 2jshA3 SER 12 HA -0.01 0.12 0.81 -0.75 4.49 4.66 2jshA3 SER 12 HB2 0.00 0.02 0.08 -0.04 3.95 4.01 2jshA3 SER 12 HB3 0.01 0.20 0.24 -0.04 3.93 4.33 2jshA3 GLY 13 H 0.02 0.21 0.11 -0.55 8.43 8.23 2jshA3 GLY 13 HA2 0.05 0.05 0.34 -0.51 4.01 3.93 2jshA3 GLY 13 HA3 0.03 0.08 0.30 -0.51 4.01 3.92 2jshA3 ALA 14 H 0.03 -0.12 -0.88 -0.55 8.40 6.89 2jshA3 ALA 14 HA 0.09 0.15 0.51 -0.75 4.34 4.33 2jshA3 ALA 14 HB3 0.03 -0.00 -0.03 -0.04 1.41 1.37 2jshA3 GLN 15 H -0.00 0.17 -0.14 -0.55 8.47 7.95 2jshA3 GLN 15 HA -0.16 0.02 0.35 -0.75 4.36 3.81 2jshA3 GLN 15 HB2 -0.06 0.29 0.34 -0.04 2.15 2.68 2jshA3 GLN 15 HB3 -0.12 -0.22 0.03 -0.04 2.02 1.66 2jshA3 GLN 15 HG2 -0.10 -0.06 0.09 -0.04 2.40 2.29 2jshA3 GLN 15 HG3 -0.17 0.04 0.11 -0.04 2.39 2.34 2jshA3 GLN 15 HE21 -0.03 -0.03 0.03 -0.04 6.97 6.89 2jshA3 GLN 15 HE22 -0.08 0.03 0.04 -0.04 7.69 7.64 2jshA3 TYR 16 H 0.05 0.35 -0.40 -0.55 8.29 7.73 2jshA3 TYR 16 HA 0.01 -0.12 0.31 -0.75 4.56 4.01 2jshA3 TYR 16 HB2 0.01 -0.11 0.02 -0.04 3.06 2.94 2jshA3 TYR 16 HB3 0.01 0.28 -0.24 -0.04 2.98 2.99 2jshA3 TYR 16 HD2 0.01 0.06 -0.36 -0.04 7.15 6.83 2jshA3 TYR 16 HE2 0.01 -0.08 -0.02 -0.04 6.85 6.72 2jshA3 GLN 17 H 0.15 0.10 0.09 -0.55 8.47 8.26 2jshA3 GLN 17 HA 0.09 0.02 0.31 -0.75 4.36 4.03 2jshA3 GLN 17 HB2 0.12 0.00 0.15 -0.04 2.15 2.37 2jshA3 GLN 17 HB3 0.22 -0.03 0.01 -0.04 2.02 2.18 2jshA3 GLN 17 HG2 0.24 0.41 -0.20 -0.04 2.40 2.81 2jshA3 GLN 17 HG3 0.15 -0.03 0.13 -0.04 2.39 2.60 2jshA3 GLN 17 HE21 0.21 0.00 0.01 -0.04 6.97 7.15 2jshA3 GLN 17 HE22 0.14 -0.03 -0.01 -0.04 7.69 7.75 2jshA3 GLN 18 H -0.03 -0.17 -0.81 -0.55 8.47 6.90 2jshA3 GLN 18 HA -0.05 0.29 0.58 -0.75 4.36 4.44 2jshA3 GLN 18 HB2 -0.23 0.24 -0.14 -0.04 2.15 1.98 2jshA3 GLN 18 HB3 -0.09 -0.34 -0.03 -0.04 2.02 1.52 2jshA3 GLN 18 HG2 -0.06 0.08 0.16 -0.04 2.40 2.53 2jshA3 GLN 18 HG3 -0.12 0.06 0.07 -0.04 2.39 2.35 2jshA3 GLN 18 HE21 -0.10 0.06 0.02 -0.04 6.97 6.90 2jshA3 GLN 18 HE22 -0.11 0.03 -0.01 -0.04 7.69 7.55 2jshA3 HIS 19 H 0.09 0.09 -0.53 -0.55 8.41 7.51 2jshA3 HIS 19 HA -0.01 0.09 0.19 -0.75 4.63 4.14 2jshA3 HIS 19 HB2 -0.01 -0.04 0.08 -0.04 3.26 3.26 2jshA3 HIS 19 HB3 -0.01 0.05 -0.13 -0.04 3.20 3.07 2jshA3 HIS 19 HD2 -0.01 -0.05 0.07 -0.04 6.97 6.93 2jshA3 HIS 19 HE1 -0.03 -0.04 -0.03 -0.04 7.75 7.62 2jshA3 GLY 20 H -0.08 -0.35 -0.54 -0.55 8.43 6.92 2jshA3 GLY 20 HA2 -0.19 0.22 0.74 -0.51 4.01 4.27 2jshA3 GLY 20 HA3 -0.19 0.12 0.19 -0.51 4.01 3.63 2jshA3 ARG 21 H -0.06 -0.03 0.02 -0.55 8.46 7.84 2jshA3 ARG 21 HA -0.03 0.32 0.61 -0.75 4.34 4.49 2jshA3 ARG 21 HB2 -0.03 -0.01 0.23 -0.04 1.90 2.05 2jshA3 ARG 21 HB3 -0.01 -0.08 0.11 -0.04 1.80 1.77 2jshA3 ARG 21 HG2 -0.01 -0.21 -0.16 -0.04 1.67 1.24 2jshA3 ARG 21 HG3 -0.02 0.12 -0.05 -0.04 1.67 1.68 2jshA3 ARG 21 HD2 -0.04 0.24 -0.02 -0.04 3.22 3.37 2jshA3 ARG 21 HD3 -0.03 0.25 0.02 -0.04 3.22 3.41 2jshA3 ALA 22 H -0.00 0.05 0.06 -0.55 8.40 7.96 2jshA3 ALA 22 HA 0.01 0.23 0.54 -0.75 4.34 4.37 2jshA3 ALA 22 HB3 0.02 0.01 0.02 -0.04 1.41 1.42 2jshA3 LEU 23 H -0.01 -0.16 -0.67 -0.55 8.37 6.99 2jshA3 LEU 23 HA 0.02 -0.01 -0.16 -0.75 4.35 3.44 2jshA3 LEU 23 HB2 0.01 0.24 -0.38 -0.04 1.64 1.48 2jshA3 LEU 23 HB3 0.02 0.02 -0.04 -0.04 1.64 1.60 2jshA3 LEU 23 HG -0.01 0.02 -0.36 -0.04 1.64 1.25 2jshA3 LEU 23 HD13 -0.00 0.02 -0.38 -0.04 0.93 0.52 2jshA3 LEU 23 HD23 0.01 0.00 -0.11 -0.04 0.89 0.75