============================================================================= 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 1.708 -4.082 -1.476 -99.200 -91.000 PHE 5 1.000 12.605 0.198 -0.267 -99.200 -91.000 TYR 16 0.840 -3.542 -2.200 -18.792 -99.200 -91.000 HIS 19 0.900 -5.476 -2.291 -8.401 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jshA11 PHE 1 HA -0.04 -0.03 0.17 -0.75 4.62 3.96 2jshA11 PHE 1 HB2 -0.03 -0.01 0.05 -0.04 3.15 3.13 2jshA11 PHE 1 HB3 -0.03 -0.07 0.02 -0.04 3.06 2.94 2jshA11 PHE 1 HD2 -0.04 -0.02 -0.11 -0.04 7.28 7.07 2jshA11 PHE 1 HE2 -0.05 0.03 -0.00 -0.04 7.38 7.31 2jshA11 PHE 1 HZ -0.07 0.03 0.02 -0.04 7.32 7.26 2jshA11 ASN 2 H 0.14 0.11 0.06 -0.55 8.53 8.30 2jshA11 ASN 2 HA 0.08 -0.04 0.31 -0.75 4.76 4.35 2jshA11 ASN 2 HB2 0.02 -0.01 -0.05 -0.04 2.88 2.80 2jshA11 ASN 2 HB3 0.06 -0.02 0.09 -0.04 2.79 2.89 2jshA11 ASN 2 HD21 -0.01 0.04 0.13 -0.04 7.03 7.14 2jshA11 ASN 2 HD22 0.02 0.01 0.03 -0.04 7.74 7.76 2jshA11 ALA 3 H -0.18 0.05 0.03 -0.55 8.40 7.75 2jshA11 ALA 3 HA -0.41 -0.04 0.36 -0.75 4.34 3.49 2jshA11 ALA 3 HB3 -0.21 0.04 -0.09 -0.04 1.41 1.11 2jshA11 PRO 4 HA -0.26 0.01 0.52 -0.51 4.44 4.20 2jshA11 PRO 4 HB2 -0.13 0.01 0.13 -0.04 2.28 2.25 2jshA11 PRO 4 HB3 -0.19 0.00 0.06 -0.04 2.02 1.86 2jshA11 PRO 4 HG2 -0.31 0.04 0.08 -0.04 2.03 1.80 2jshA11 PRO 4 HG3 -0.42 0.05 0.07 -0.04 2.03 1.69 2jshA11 PRO 4 HD2 -0.20 -0.00 0.17 -0.04 3.68 3.60 2jshA11 PRO 4 HD3 -0.30 0.27 0.08 -0.04 3.65 3.67 2jshA11 PHE 5 H -0.66 0.43 0.24 -0.55 8.34 7.80 2jshA11 PHE 5 HA 0.01 0.09 0.30 -0.75 4.62 4.27 2jshA11 PHE 5 HB2 -0.00 -0.34 0.26 -0.04 3.15 3.03 2jshA11 PHE 5 HB3 0.00 0.06 0.09 -0.04 3.06 3.17 2jshA11 PHE 5 HD2 0.00 -0.06 0.06 -0.04 7.28 7.24 2jshA11 PHE 5 HE2 -0.00 -0.02 0.03 -0.04 7.38 7.35 2jshA11 PHE 5 HZ -0.00 -0.01 0.04 -0.04 7.32 7.31 2jshA11 ASP 6 H 0.23 0.03 0.10 -0.55 8.40 8.21 2jshA11 ASP 6 HA 0.06 0.31 0.69 -0.75 4.63 4.95 2jshA11 ASP 6 HB2 0.08 -0.03 -0.04 -0.04 2.71 2.68 2jshA11 ASP 6 HB3 0.05 -0.02 0.14 -0.04 2.70 2.83 2jshA11 VAL 7 H 0.09 0.09 0.01 -0.55 8.24 7.88 2jshA11 VAL 7 HA 0.04 0.20 0.68 -0.75 4.13 4.30 2jshA11 VAL 7 HB 0.10 -0.05 0.14 -0.04 2.12 2.26 2jshA11 VAL 7 HG13 0.01 0.02 -0.04 -0.04 0.97 0.93 2jshA11 VAL 7 HG23 0.06 0.03 0.04 -0.04 0.95 1.04 2jshA11 GLY 8 H 0.01 0.13 -0.53 -0.55 8.43 7.50 2jshA11 GLY 8 HA2 -0.02 0.19 0.73 -0.51 4.01 4.40 2jshA11 GLY 8 HA3 -0.03 0.13 0.25 -0.51 4.01 3.85 2jshA11 ILE 9 H 0.01 0.24 -0.52 -0.55 8.25 7.43 2jshA11 ILE 9 HA 0.01 0.19 0.77 -0.75 4.18 4.39 2jshA11 ILE 9 HB 0.02 0.21 -0.01 -0.04 1.89 2.07 2jshA11 ILE 9 HG12 0.02 -0.01 -0.03 -0.04 1.49 1.43 2jshA11 ILE 9 HG13 0.01 -0.07 -0.05 -0.04 1.21 1.06 2jshA11 ILE 9 HG23 0.02 -0.02 -0.07 -0.04 0.93 0.82 2jshA11 ILE 9 HD13 0.03 0.06 -0.09 -0.04 0.88 0.83 2jshA11 LYS 10 H 0.00 0.18 -0.18 -0.55 8.42 7.87 2jshA11 LYS 10 HA 0.01 0.08 0.34 -0.75 4.32 4.00 2jshA11 LYS 10 HB2 -0.00 0.03 -0.01 -0.04 1.87 1.84 2jshA11 LYS 10 HB3 0.00 0.04 0.08 -0.04 1.79 1.87 2jshA11 LYS 10 HG2 0.00 0.01 0.06 -0.04 1.46 1.50 2jshA11 LYS 10 HG3 0.01 -0.13 0.05 -0.04 1.46 1.34 2jshA11 LYS 10 HD2 -0.00 -0.03 0.05 -0.04 1.69 1.67 2jshA11 LYS 10 HD3 0.00 0.15 0.16 -0.04 1.68 1.94 2jshA11 LYS 10 HE2 -0.01 0.13 0.23 -0.04 2.99 3.30 2jshA11 LYS 10 HE3 -0.01 -0.25 0.02 -0.04 2.99 2.71 2jshA11 LEU 11 H -0.00 0.07 -0.87 -0.55 8.37 7.02 2jshA11 LEU 11 HA 0.01 0.20 0.80 -0.75 4.35 4.60 2jshA11 LEU 11 HB2 -0.01 0.04 0.05 -0.04 1.64 1.68 2jshA11 LEU 11 HB3 0.00 -0.01 0.12 -0.04 1.64 1.71 2jshA11 LEU 11 HG -0.00 0.04 -0.08 -0.04 1.64 1.56 2jshA11 LEU 11 HD13 0.01 0.08 -0.03 -0.04 0.93 0.94 2jshA11 LEU 11 HD23 -0.01 0.01 -0.31 -0.04 0.89 0.54 2jshA11 SER 12 H 0.01 0.55 -0.11 -0.55 8.46 8.37 2jshA11 SER 12 HA 0.01 0.08 0.72 -0.75 4.49 4.55 2jshA11 SER 12 HB2 0.01 0.01 0.07 -0.04 3.95 4.00 2jshA11 SER 12 HB3 0.02 0.23 0.23 -0.04 3.93 4.37 2jshA11 GLY 13 H 0.03 0.21 0.09 -0.55 8.43 8.21 2jshA11 GLY 13 HA2 0.05 0.05 0.32 -0.51 4.01 3.93 2jshA11 GLY 13 HA3 0.04 0.08 0.29 -0.51 4.01 3.91 2jshA11 ALA 14 H 0.04 -0.13 -1.03 -0.55 8.40 6.73 2jshA11 ALA 14 HA 0.09 0.14 0.49 -0.75 4.34 4.31 2jshA11 ALA 14 HB3 0.04 -0.01 -0.05 -0.04 1.41 1.35 2jshA11 GLN 15 H 0.01 0.23 -0.06 -0.55 8.47 8.10 2jshA11 GLN 15 HA -0.12 0.02 0.36 -0.75 4.36 3.86 2jshA11 GLN 15 HB2 -0.04 0.19 0.34 -0.04 2.15 2.61 2jshA11 GLN 15 HB3 -0.10 -0.24 0.02 -0.04 2.02 1.66 2jshA11 GLN 15 HG2 -0.08 -0.09 0.07 -0.04 2.40 2.26 2jshA11 GLN 15 HG3 -0.12 0.06 0.12 -0.04 2.39 2.40 2jshA11 GLN 15 HE21 -0.02 -0.04 0.04 -0.04 6.97 6.91 2jshA11 GLN 15 HE22 -0.04 0.01 0.04 -0.04 7.69 7.66 2jshA11 TYR 16 H 0.06 0.35 -0.34 -0.55 8.29 7.81 2jshA11 TYR 16 HA 0.02 -0.11 0.31 -0.75 4.56 4.02 2jshA11 TYR 16 HB2 0.01 -0.10 0.02 -0.04 3.06 2.95 2jshA11 TYR 16 HB3 0.01 0.29 -0.27 -0.04 2.98 2.97 2jshA11 TYR 16 HD2 0.02 0.08 -0.33 -0.04 7.15 6.87 2jshA11 TYR 16 HE2 0.02 -0.08 -0.02 -0.04 6.85 6.73 2jshA11 GLN 17 H 0.15 0.14 0.07 -0.55 8.47 8.28 2jshA11 GLN 17 HA 0.08 0.07 0.29 -0.75 4.36 4.06 2jshA11 GLN 17 HB2 0.11 -0.01 0.14 -0.04 2.15 2.36 2jshA11 GLN 17 HB3 0.21 -0.02 0.02 -0.04 2.02 2.19 2jshA11 GLN 17 HG2 0.21 0.40 -0.22 -0.04 2.40 2.75 2jshA11 GLN 17 HG3 0.15 -0.04 0.12 -0.04 2.39 2.58 2jshA11 GLN 17 HE21 0.22 -0.00 0.00 -0.04 6.97 7.15 2jshA11 GLN 17 HE22 0.14 -0.02 -0.01 -0.04 7.69 7.75 2jshA11 GLN 18 H -0.05 -0.15 -0.84 -0.55 8.47 6.88 2jshA11 GLN 18 HA -0.08 0.31 0.60 -0.75 4.36 4.43 2jshA11 GLN 18 HB2 -0.24 0.26 -0.17 -0.04 2.15 1.95 2jshA11 GLN 18 HB3 -0.09 -0.36 -0.04 -0.04 2.02 1.49 2jshA11 GLN 18 HG2 -0.06 0.09 0.13 -0.04 2.40 2.52 2jshA11 GLN 18 HG3 -0.13 0.05 0.07 -0.04 2.39 2.34 2jshA11 GLN 18 HE21 -0.06 0.06 0.02 -0.04 6.97 6.95 2jshA11 GLN 18 HE22 -0.10 0.02 -0.01 -0.04 7.69 7.56 2jshA11 HIS 19 H 0.09 0.08 -0.53 -0.55 8.41 7.50 2jshA11 HIS 19 HA -0.01 -0.32 0.19 -0.75 4.63 3.74 2jshA11 HIS 19 HB2 -0.01 -0.02 0.08 -0.04 3.26 3.28 2jshA11 HIS 19 HB3 -0.01 0.08 -0.15 -0.04 3.20 3.07 2jshA11 HIS 19 HD2 -0.03 -0.04 0.07 -0.04 6.97 6.93 2jshA11 HIS 19 HE1 -0.02 -0.03 -0.02 -0.04 7.75 7.64 2jshA11 GLY 20 H -0.06 -0.35 -0.53 -0.55 8.43 6.94 2jshA11 GLY 20 HA2 -0.14 0.24 0.77 -0.51 4.01 4.37 2jshA11 GLY 20 HA3 -0.14 0.11 0.19 -0.51 4.01 3.67 2jshA11 ARG 21 H -0.04 -0.06 0.03 -0.55 8.46 7.84 2jshA11 ARG 21 HA 0.00 0.33 0.74 -0.75 4.34 4.66 2jshA11 ARG 21 HB2 -0.02 -0.03 0.21 -0.04 1.90 2.02 2jshA11 ARG 21 HB3 0.00 -0.06 0.09 -0.04 1.80 1.79 2jshA11 ARG 21 HG2 -0.01 -0.08 -0.24 -0.04 1.67 1.30 2jshA11 ARG 21 HG3 -0.00 0.07 0.11 -0.04 1.67 1.81 2jshA11 ARG 21 HD2 -0.02 0.11 0.02 -0.04 3.22 3.29 2jshA11 ARG 21 HD3 -0.01 0.05 -0.22 -0.04 3.22 3.00 2jshA11 ALA 22 H 0.01 0.03 0.08 -0.55 8.40 7.97 2jshA11 ALA 22 HA 0.02 0.21 0.55 -0.75 4.34 4.37 2jshA11 ALA 22 HB3 0.03 0.00 0.04 -0.04 1.41 1.44 2jshA11 LEU 23 H 0.01 -0.25 -0.63 -0.55 8.37 6.96 2jshA11 LEU 23 HA 0.02 0.04 -0.16 -0.75 4.35 3.51 2jshA11 LEU 23 HB2 0.03 0.24 0.14 -0.04 1.64 2.01 2jshA11 LEU 23 HB3 0.03 0.03 -0.06 -0.04 1.64 1.60 2jshA11 LEU 23 HG 0.01 0.03 -0.53 -0.04 1.64 1.12 2jshA11 LEU 23 HD13 0.02 0.08 -0.28 -0.04 0.93 0.71 2jshA11 LEU 23 HD23 0.01 0.01 -0.12 -0.04 0.89 0.75