============================================================================= 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 9.656 -11.498 5.346 -99.200 -91.000 PHE 5 1.000 13.362 -1.899 -0.404 -99.200 -91.000 TYR 16 0.840 -3.651 -2.128 -18.726 -99.200 -91.000 HIS 19 0.900 -5.447 -2.423 -8.325 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jshA21 PHE 1 HA -0.02 -0.03 0.14 -0.75 4.62 3.95 2jshA21 PHE 1 HB2 -0.00 -0.02 0.05 -0.04 3.15 3.14 2jshA21 PHE 1 HB3 0.00 -0.03 -0.04 -0.04 3.06 2.95 2jshA21 PHE 1 HD2 -0.01 0.00 0.01 -0.04 7.28 7.24 2jshA21 PHE 1 HE2 -0.01 -0.00 0.01 -0.04 7.38 7.33 2jshA21 PHE 1 HZ -0.01 -0.00 0.01 -0.04 7.32 7.28 2jshA21 ASN 2 H 0.01 0.20 0.09 -0.55 8.53 8.28 2jshA21 ASN 2 HA -0.27 0.13 0.79 -0.75 4.76 4.66 2jshA21 ASN 2 HB2 -0.00 -0.05 0.10 -0.04 2.88 2.89 2jshA21 ASN 2 HB3 0.02 -0.03 0.06 -0.04 2.79 2.81 2jshA21 ASN 2 HD21 0.22 -0.06 -0.02 -0.04 7.03 7.13 2jshA21 ASN 2 HD22 0.41 0.12 -0.09 -0.04 7.74 8.13 2jshA21 ALA 3 H -0.37 0.05 0.14 -0.55 8.40 7.67 2jshA21 ALA 3 HA -0.35 0.12 0.35 -0.75 4.34 3.71 2jshA21 ALA 3 HB3 -0.50 -0.03 0.11 -0.04 1.41 0.95 2jshA21 PRO 4 HA -0.16 0.19 0.53 -0.51 4.44 4.48 2jshA21 PRO 4 HB2 -0.06 -0.11 -0.06 -0.04 2.28 2.01 2jshA21 PRO 4 HB3 -0.09 0.09 0.08 -0.04 2.02 2.06 2jshA21 PRO 4 HG2 -0.10 0.06 0.01 -0.04 2.03 1.96 2jshA21 PRO 4 HG3 -0.11 0.10 0.06 -0.04 2.03 2.03 2jshA21 PRO 4 HD2 -0.24 0.06 0.21 -0.04 3.68 3.66 2jshA21 PRO 4 HD3 -0.21 0.19 0.20 -0.04 3.65 3.78 2jshA21 PHE 5 H -0.37 0.12 -0.22 -0.55 8.34 7.32 2jshA21 PHE 5 HA -0.02 0.05 0.32 -0.75 4.62 4.21 2jshA21 PHE 5 HB2 -0.01 -0.01 0.14 -0.04 3.15 3.23 2jshA21 PHE 5 HB3 -0.01 0.03 0.01 -0.04 3.06 3.04 2jshA21 PHE 5 HD2 -0.02 -0.01 -0.12 -0.04 7.28 7.10 2jshA21 PHE 5 HE2 -0.02 -0.01 -0.04 -0.04 7.38 7.26 2jshA21 PHE 5 HZ -0.03 -0.04 -0.02 -0.04 7.32 7.20 2jshA21 ASP 6 H 0.21 0.33 0.48 -0.55 8.40 8.86 2jshA21 ASP 6 HA 0.04 0.05 0.29 -0.75 4.63 4.27 2jshA21 ASP 6 HB2 0.07 -0.03 -0.19 -0.04 2.71 2.52 2jshA21 ASP 6 HB3 0.04 -0.04 0.20 -0.04 2.70 2.86 2jshA21 VAL 7 H 0.09 0.60 0.31 -0.55 8.24 8.69 2jshA21 VAL 7 HA 0.04 0.20 0.93 -0.75 4.13 4.55 2jshA21 VAL 7 HB 0.13 0.12 0.19 -0.04 2.12 2.52 2jshA21 VAL 7 HG13 0.05 0.00 -0.01 -0.04 0.97 0.98 2jshA21 VAL 7 HG23 0.05 0.01 0.05 -0.04 0.95 1.01 2jshA21 GLY 8 H 0.02 0.11 -0.12 -0.55 8.43 7.90 2jshA21 GLY 8 HA2 0.00 0.21 0.75 -0.51 4.01 4.47 2jshA21 GLY 8 HA3 -0.01 0.10 0.33 -0.51 4.01 3.92 2jshA21 ILE 9 H 0.01 0.24 -0.55 -0.55 8.25 7.40 2jshA21 ILE 9 HA -0.00 0.19 0.80 -0.75 4.18 4.42 2jshA21 ILE 9 HB 0.01 0.12 -0.12 -0.04 1.89 1.87 2jshA21 ILE 9 HG12 0.01 0.02 -0.04 -0.04 1.49 1.43 2jshA21 ILE 9 HG13 -0.00 -0.06 -0.02 -0.04 1.21 1.09 2jshA21 ILE 9 HG23 0.01 -0.00 -0.09 -0.04 0.93 0.81 2jshA21 ILE 9 HD13 0.00 0.03 -0.19 -0.04 0.88 0.68 2jshA21 LYS 10 H 0.01 0.20 -0.10 -0.55 8.42 7.97 2jshA21 LYS 10 HA 0.01 0.09 0.35 -0.75 4.32 4.01 2jshA21 LYS 10 HB2 0.01 0.03 0.01 -0.04 1.87 1.87 2jshA21 LYS 10 HB3 0.01 0.04 0.10 -0.04 1.79 1.90 2jshA21 LYS 10 HG2 0.01 0.02 0.08 -0.04 1.46 1.53 2jshA21 LYS 10 HG3 0.01 -0.16 0.09 -0.04 1.46 1.36 2jshA21 LYS 10 HD2 0.01 -0.04 0.07 -0.04 1.69 1.70 2jshA21 LYS 10 HD3 0.02 0.14 0.19 -0.04 1.68 1.99 2jshA21 LYS 10 HE2 0.01 0.11 0.22 -0.04 2.99 3.28 2jshA21 LYS 10 HE3 0.01 -0.32 0.10 -0.04 2.99 2.74 2jshA21 LEU 11 H 0.00 0.03 -0.94 -0.55 8.37 6.92 2jshA21 LEU 11 HA 0.01 0.21 0.78 -0.75 4.35 4.59 2jshA21 LEU 11 HB2 0.01 -0.01 0.12 -0.04 1.64 1.72 2jshA21 LEU 11 HB3 0.01 0.09 -0.15 -0.04 1.64 1.55 2jshA21 LEU 11 HG -0.01 0.01 -0.11 -0.04 1.64 1.48 2jshA21 LEU 11 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 2jshA21 LEU 11 HD23 -0.00 0.00 -0.13 -0.04 0.89 0.72 2jshA21 SER 12 H 0.01 0.64 -0.08 -0.55 8.46 8.48 2jshA21 SER 12 HA -0.00 0.08 0.66 -0.75 4.49 4.47 2jshA21 SER 12 HB2 0.00 -0.01 0.13 -0.04 3.95 4.03 2jshA21 SER 12 HB3 0.01 0.24 0.25 -0.04 3.93 4.39 2jshA21 GLY 13 H 0.02 0.22 0.09 -0.55 8.43 8.21 2jshA21 GLY 13 HA2 0.04 0.04 0.32 -0.51 4.01 3.90 2jshA21 GLY 13 HA3 0.03 0.09 0.29 -0.51 4.01 3.91 2jshA21 ALA 14 H 0.04 -0.12 -1.07 -0.55 8.40 6.70 2jshA21 ALA 14 HA 0.09 0.13 0.45 -0.75 4.34 4.25 2jshA21 ALA 14 HB3 0.04 -0.00 -0.04 -0.04 1.41 1.37 2jshA21 GLN 15 H 0.02 0.30 -0.01 -0.55 8.47 8.23 2jshA21 GLN 15 HA -0.09 0.03 0.36 -0.75 4.36 3.91 2jshA21 GLN 15 HB2 -0.04 0.14 0.34 -0.04 2.15 2.55 2jshA21 GLN 15 HB3 -0.10 -0.29 0.00 -0.04 2.02 1.59 2jshA21 GLN 15 HG2 -0.10 -0.12 0.05 -0.04 2.40 2.19 2jshA21 GLN 15 HG3 -0.12 0.08 0.11 -0.04 2.39 2.42 2jshA21 GLN 15 HE21 -0.04 -0.22 0.10 -0.04 6.97 6.77 2jshA21 GLN 15 HE22 -0.02 -0.10 0.00 -0.04 7.69 7.53 2jshA21 TYR 16 H 0.06 0.23 -0.39 -0.55 8.29 7.64 2jshA21 TYR 16 HA 0.01 -0.12 0.32 -0.75 4.56 4.01 2jshA21 TYR 16 HB2 0.01 -0.09 0.03 -0.04 3.06 2.96 2jshA21 TYR 16 HB3 0.01 0.32 -0.24 -0.04 2.98 3.02 2jshA21 TYR 16 HD2 0.01 0.08 -0.28 -0.04 7.15 6.92 2jshA21 TYR 16 HE2 0.01 -0.07 -0.02 -0.04 6.85 6.74 2jshA21 GLN 17 H 0.11 0.12 0.06 -0.55 8.47 8.21 2jshA21 GLN 17 HA 0.05 -0.04 0.27 -0.75 4.36 3.90 2jshA21 GLN 17 HB2 0.09 0.01 0.14 -0.04 2.15 2.35 2jshA21 GLN 17 HB3 0.19 -0.02 0.00 -0.04 2.02 2.15 2jshA21 GLN 17 HG2 0.10 0.43 -0.25 -0.04 2.40 2.64 2jshA21 GLN 17 HG3 0.12 -0.03 0.10 -0.04 2.39 2.54 2jshA21 GLN 17 HE21 0.22 0.01 -0.00 -0.04 6.97 7.15 2jshA21 GLN 17 HE22 0.16 -0.02 -0.02 -0.04 7.69 7.77 2jshA21 GLN 18 H -0.10 -0.18 -0.97 -0.55 8.47 6.67 2jshA21 GLN 18 HA -0.14 0.30 0.57 -0.75 4.36 4.33 2jshA21 GLN 18 HB2 -0.27 0.16 -0.25 -0.04 2.15 1.76 2jshA21 GLN 18 HB3 -0.13 -0.31 -0.06 -0.04 2.02 1.48 2jshA21 GLN 18 HG2 -0.12 -0.08 0.05 -0.04 2.40 2.21 2jshA21 GLN 18 HG3 -0.09 0.03 0.13 -0.04 2.39 2.41 2jshA21 GLN 18 HE21 -0.09 -0.08 0.04 -0.04 6.97 6.81 2jshA21 GLN 18 HE22 -0.10 0.02 0.05 -0.04 7.69 7.61 2jshA21 HIS 19 H 0.05 -0.02 -0.60 -0.55 8.41 7.30 2jshA21 HIS 19 HA -0.03 -0.06 0.16 -0.75 4.63 3.95 2jshA21 HIS 19 HB2 -0.02 0.01 0.06 -0.04 3.26 3.27 2jshA21 HIS 19 HB3 -0.03 0.06 -0.18 -0.04 3.20 3.01 2jshA21 HIS 19 HD2 -0.02 -0.03 0.08 -0.04 6.97 6.95 2jshA21 HIS 19 HE1 -0.03 -0.03 -0.01 -0.04 7.75 7.63 2jshA21 GLY 20 H -0.10 -0.34 -0.50 -0.55 8.43 6.95 2jshA21 GLY 20 HA2 -0.24 0.28 0.84 -0.51 4.01 4.38 2jshA21 GLY 20 HA3 -0.19 0.08 0.18 -0.51 4.01 3.57 2jshA21 ARG 21 H -0.07 -0.08 0.03 -0.55 8.46 7.79 2jshA21 ARG 21 HA -0.04 0.36 0.92 -0.75 4.34 4.83 2jshA21 ARG 21 HB2 -0.03 -0.06 0.20 -0.04 1.90 1.96 2jshA21 ARG 21 HB3 -0.01 -0.01 0.04 -0.04 1.80 1.77 2jshA21 ARG 21 HG2 -0.02 -0.02 0.09 -0.04 1.67 1.68 2jshA21 ARG 21 HG3 -0.03 0.05 -0.06 -0.04 1.67 1.59 2jshA21 ARG 21 HD2 -0.03 -0.07 -0.11 -0.04 3.22 2.97 2jshA21 ARG 21 HD3 -0.03 0.13 0.01 -0.04 3.22 3.28 2jshA21 ALA 22 H -0.01 0.09 0.09 -0.55 8.40 8.02 2jshA21 ALA 22 HA 0.01 0.18 0.37 -0.75 4.34 4.14 2jshA21 ALA 22 HB3 0.02 -0.01 0.03 -0.04 1.41 1.41 2jshA21 LEU 23 H -0.02 -0.20 -0.88 -0.55 8.37 6.73 2jshA21 LEU 23 HA 0.03 -0.03 -0.01 -0.75 4.35 3.59 2jshA21 LEU 23 HB2 0.04 0.10 -0.16 -0.04 1.64 1.57 2jshA21 LEU 23 HB3 -0.03 -0.27 -0.53 -0.04 1.64 0.77 2jshA21 LEU 23 HG -0.02 0.15 -0.39 -0.04 1.64 1.34 2jshA21 LEU 23 HD13 0.01 0.00 -0.11 -0.04 0.93 0.79 2jshA21 LEU 23 HD23 -0.05 0.10 -0.30 -0.04 0.89 0.60