============================================================================= 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 -1.332 -14.347 -5.333 -99.200 -91.000 PHE 5 1.000 2.547 -5.345 0.790 -99.200 -91.000 TYR 16 0.840 -3.694 -1.497 -19.173 -99.200 -91.000 HIS 19 0.900 -5.408 -2.447 -8.621 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jshA13 PHE 1 HA -0.05 -0.03 0.10 -0.75 4.62 3.89 2jshA13 PHE 1 HB2 -0.03 -0.00 0.04 -0.04 3.15 3.12 2jshA13 PHE 1 HB3 -0.03 0.01 -0.04 -0.04 3.06 2.96 2jshA13 PHE 1 HD2 -0.03 -0.00 0.00 -0.04 7.28 7.20 2jshA13 PHE 1 HE2 -0.03 0.01 0.00 -0.04 7.38 7.32 2jshA13 PHE 1 HZ -0.03 0.02 0.00 -0.04 7.32 7.28 2jshA13 ASN 2 H -0.02 0.26 0.01 -0.55 8.53 8.23 2jshA13 ASN 2 HA -0.15 0.21 0.83 -0.75 4.76 4.89 2jshA13 ASN 2 HB2 -0.07 -0.02 0.25 -0.04 2.88 3.01 2jshA13 ASN 2 HB3 -0.02 0.01 0.08 -0.04 2.79 2.83 2jshA13 ASN 2 HD21 0.01 -0.00 0.02 -0.04 7.03 7.01 2jshA13 ASN 2 HD22 -0.00 -0.02 0.07 -0.04 7.74 7.75 2jshA13 ALA 3 H -0.35 0.23 -0.66 -0.55 8.40 7.07 2jshA13 ALA 3 HA -1.01 0.15 0.65 -0.75 4.34 3.37 2jshA13 ALA 3 HB3 -0.06 0.01 -0.01 -0.04 1.41 1.31 2jshA13 PRO 4 HA -0.29 0.15 0.42 -0.51 4.44 4.21 2jshA13 PRO 4 HB2 -0.24 0.09 0.03 -0.04 2.28 2.12 2jshA13 PRO 4 HB3 -0.36 0.03 0.07 -0.04 2.02 1.72 2jshA13 PRO 4 HG2 -0.28 0.05 -0.03 -0.04 2.03 1.73 2jshA13 PRO 4 HG3 -0.31 0.08 0.04 -0.04 2.03 1.79 2jshA13 PRO 4 HD2 -0.74 0.12 -0.06 -0.04 3.68 2.95 2jshA13 PRO 4 HD3 -0.45 0.04 -0.12 -0.04 3.65 3.08 2jshA13 PHE 5 H -0.75 -0.05 -0.69 -0.55 8.34 6.30 2jshA13 PHE 5 HA -0.07 0.07 0.25 -0.75 4.62 4.12 2jshA13 PHE 5 HB2 -0.05 -0.21 0.09 -0.04 3.15 2.93 2jshA13 PHE 5 HB3 -0.04 0.04 0.02 -0.04 3.06 3.04 2jshA13 PHE 5 HD2 -0.04 0.02 0.02 -0.04 7.28 7.23 2jshA13 PHE 5 HE2 -0.03 0.02 0.04 -0.04 7.38 7.37 2jshA13 PHE 5 HZ -0.02 0.02 0.05 -0.04 7.32 7.33 2jshA13 ASP 6 H 0.16 -0.02 -0.05 -0.55 8.40 7.95 2jshA13 ASP 6 HA 0.02 0.22 0.68 -0.75 4.63 4.80 2jshA13 ASP 6 HB2 0.04 -0.07 0.09 -0.04 2.71 2.73 2jshA13 ASP 6 HB3 0.01 -0.05 -0.04 -0.04 2.70 2.59 2jshA13 VAL 7 H 0.01 0.03 -0.01 -0.55 8.24 7.71 2jshA13 VAL 7 HA -0.02 -0.14 0.36 -0.75 4.13 3.58 2jshA13 VAL 7 HB -0.05 -0.03 0.04 -0.04 2.12 2.04 2jshA13 VAL 7 HG13 -0.01 0.01 0.09 -0.04 0.97 1.02 2jshA13 VAL 7 HG23 -0.17 -0.02 -0.03 -0.04 0.95 0.70 2jshA13 GLY 8 H -0.03 -0.11 0.26 -0.55 8.43 8.01 2jshA13 GLY 8 HA2 -0.03 -0.05 0.34 -0.51 4.01 3.76 2jshA13 GLY 8 HA3 -0.07 0.31 0.83 -0.51 4.01 4.58 2jshA13 ILE 9 H -0.02 0.00 0.18 -0.55 8.25 7.86 2jshA13 ILE 9 HA -0.03 0.18 0.84 -0.75 4.18 4.42 2jshA13 ILE 9 HB -0.01 0.13 0.06 -0.04 1.89 2.02 2jshA13 ILE 9 HG12 -0.02 -0.14 0.06 -0.04 1.49 1.36 2jshA13 ILE 9 HG13 -0.03 0.04 -0.08 -0.04 1.21 1.10 2jshA13 ILE 9 HG23 -0.01 -0.03 -0.05 -0.04 0.93 0.81 2jshA13 ILE 9 HD13 -0.01 0.07 0.03 -0.04 0.88 0.93 2jshA13 LYS 10 H -0.01 0.04 -0.04 -0.55 8.42 7.85 2jshA13 LYS 10 HA -0.00 0.08 0.35 -0.75 4.32 4.00 2jshA13 LYS 10 HB2 -0.00 0.04 -0.00 -0.04 1.87 1.86 2jshA13 LYS 10 HB3 -0.00 0.07 0.08 -0.04 1.79 1.90 2jshA13 LYS 10 HG2 -0.00 0.07 0.06 -0.04 1.46 1.55 2jshA13 LYS 10 HG3 -0.01 -0.14 0.11 -0.04 1.46 1.39 2jshA13 LYS 10 HD2 0.00 0.08 0.02 -0.04 1.69 1.75 2jshA13 LYS 10 HD3 0.00 0.03 0.05 -0.04 1.68 1.72 2jshA13 LYS 10 HE2 -0.01 -0.24 0.16 -0.04 2.99 2.85 2jshA13 LYS 10 HE3 -0.01 -0.05 0.00 -0.04 2.99 2.89 2jshA13 LEU 11 H -0.02 0.06 -0.95 -0.55 8.37 6.92 2jshA13 LEU 11 HA 0.00 0.18 0.67 -0.75 4.35 4.44 2jshA13 LEU 11 HB2 -0.01 -0.06 0.18 -0.04 1.64 1.72 2jshA13 LEU 11 HB3 0.00 0.12 0.01 -0.04 1.64 1.73 2jshA13 LEU 11 HG -0.01 0.07 -0.05 -0.04 1.64 1.61 2jshA13 LEU 11 HD13 -0.00 0.04 -0.34 -0.04 0.93 0.58 2jshA13 LEU 11 HD23 -0.02 -0.01 -0.17 -0.04 0.89 0.64 2jshA13 SER 12 H -0.01 0.69 0.03 -0.55 8.46 8.62 2jshA13 SER 12 HA -0.03 0.14 0.50 -0.75 4.49 4.35 2jshA13 SER 12 HB2 -0.02 0.06 0.19 -0.04 3.95 4.14 2jshA13 SER 12 HB3 -0.01 0.16 0.27 -0.04 3.93 4.31 2jshA13 GLY 13 H 0.01 0.19 0.06 -0.55 8.43 8.15 2jshA13 GLY 13 HA2 0.03 0.03 0.33 -0.51 4.01 3.89 2jshA13 GLY 13 HA3 0.02 0.08 0.29 -0.51 4.01 3.89 2jshA13 ALA 14 H 0.02 -0.13 -1.20 -0.55 8.40 6.55 2jshA13 ALA 14 HA 0.08 0.13 0.60 -0.75 4.34 4.40 2jshA13 ALA 14 HB3 0.03 -0.01 0.01 -0.04 1.41 1.40 2jshA13 GLN 15 H -0.02 1.00 0.28 -0.55 8.47 9.19 2jshA13 GLN 15 HA -0.21 -0.04 0.38 -0.75 4.36 3.74 2jshA13 GLN 15 HB2 -0.10 -0.12 0.22 -0.04 2.15 2.11 2jshA13 GLN 15 HB3 -0.21 -0.01 0.11 -0.04 2.02 1.87 2jshA13 GLN 15 HG2 -0.06 -0.04 0.20 -0.04 2.40 2.46 2jshA13 GLN 15 HG3 -0.06 -0.12 -0.05 -0.04 2.39 2.12 2jshA13 GLN 15 HE21 -0.03 -0.06 0.01 -0.04 6.97 6.85 2jshA13 GLN 15 HE22 -0.04 -0.01 0.02 -0.04 7.69 7.62 2jshA13 TYR 16 H 0.03 0.28 -0.69 -0.55 8.29 7.36 2jshA13 TYR 16 HA 0.01 -0.10 0.29 -0.75 4.56 4.01 2jshA13 TYR 16 HB2 0.01 -0.11 0.04 -0.04 3.06 2.96 2jshA13 TYR 16 HB3 0.01 0.22 -0.11 -0.04 2.98 3.06 2jshA13 TYR 16 HD2 0.01 0.04 -0.34 -0.04 7.15 6.83 2jshA13 TYR 16 HE2 0.01 -0.09 -0.02 -0.04 6.85 6.71 2jshA13 GLN 17 H 0.16 0.14 0.08 -0.55 8.47 8.31 2jshA13 GLN 17 HA 0.10 0.16 0.26 -0.75 4.36 4.13 2jshA13 GLN 17 HB2 0.12 -0.01 0.14 -0.04 2.15 2.37 2jshA13 GLN 17 HB3 0.22 -0.02 0.00 -0.04 2.02 2.18 2jshA13 GLN 17 HG2 0.25 0.44 -0.22 -0.04 2.40 2.83 2jshA13 GLN 17 HG3 0.15 -0.06 0.11 -0.04 2.39 2.55 2jshA13 GLN 17 HE21 0.21 -0.00 -0.00 -0.04 6.97 7.13 2jshA13 GLN 17 HE22 0.16 -0.03 -0.01 -0.04 7.69 7.77 2jshA13 GLN 18 H -0.02 -0.12 -0.93 -0.55 8.47 6.85 2jshA13 GLN 18 HA -0.03 0.27 0.40 -0.75 4.36 4.24 2jshA13 GLN 18 HB2 -0.15 0.11 -0.13 -0.04 2.15 1.94 2jshA13 GLN 18 HB3 -0.07 -0.33 -0.03 -0.04 2.02 1.55 2jshA13 GLN 18 HG2 -0.05 0.08 0.12 -0.04 2.40 2.51 2jshA13 GLN 18 HG3 -0.10 0.02 0.06 -0.04 2.39 2.33 2jshA13 GLN 18 HE21 -0.08 -0.04 0.03 -0.04 6.97 6.84 2jshA13 GLN 18 HE22 -0.10 0.12 -0.05 -0.04 7.69 7.61 2jshA13 HIS 19 H 0.10 0.03 -0.89 -0.55 8.41 7.10 2jshA13 HIS 19 HA 0.00 -0.34 0.16 -0.75 4.63 3.70 2jshA13 HIS 19 HB2 0.00 -0.04 0.08 -0.04 3.26 3.27 2jshA13 HIS 19 HB3 0.00 0.12 -0.13 -0.04 3.20 3.14 2jshA13 HIS 19 HD2 -0.00 -0.06 0.08 -0.04 6.97 6.94 2jshA13 HIS 19 HE1 -0.02 -0.04 -0.02 -0.04 7.75 7.63 2jshA13 GLY 20 H -0.08 -0.36 -0.52 -0.55 8.43 6.93 2jshA13 GLY 20 HA2 -0.20 0.28 0.82 -0.51 4.01 4.39 2jshA13 GLY 20 HA3 -0.18 0.14 0.17 -0.51 4.01 3.63 2jshA13 ARG 21 H -0.05 -0.12 0.04 -0.55 8.46 7.78 2jshA13 ARG 21 HA -0.02 0.38 0.94 -0.75 4.34 4.88 2jshA13 ARG 21 HB2 -0.03 0.10 0.05 -0.04 1.90 1.97 2jshA13 ARG 21 HB3 -0.01 -0.15 0.10 -0.04 1.80 1.69 2jshA13 ARG 21 HG2 -0.01 0.10 0.05 -0.04 1.67 1.77 2jshA13 ARG 21 HG3 -0.01 -0.06 0.03 -0.04 1.67 1.59 2jshA13 ARG 21 HD2 -0.00 0.06 -0.33 -0.04 3.22 2.91 2jshA13 ARG 21 HD3 0.00 0.00 -0.09 -0.04 3.22 3.09 2jshA13 ALA 22 H -0.00 -0.03 0.05 -0.55 8.40 7.88 2jshA13 ALA 22 HA 0.01 0.21 0.56 -0.75 4.34 4.37 2jshA13 ALA 22 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 2jshA13 LEU 23 H 0.00 -0.22 -0.61 -0.55 8.37 7.00 2jshA13 LEU 23 HA 0.04 0.08 -0.14 -0.75 4.35 3.57 2jshA13 LEU 23 HB2 0.02 0.21 -0.51 -0.04 1.64 1.33 2jshA13 LEU 23 HB3 0.04 0.02 0.01 -0.04 1.64 1.67 2jshA13 LEU 23 HG 0.02 0.04 -0.27 -0.04 1.64 1.38 2jshA13 LEU 23 HD13 0.01 0.04 -0.27 -0.04 0.93 0.66 2jshA13 LEU 23 HD23 0.03 0.00 -0.08 -0.04 0.89 0.79