============================================================================= 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 11.648 0.158 0.342 -99.200 -91.000 PHE 5 1.000 6.985 -5.221 -1.399 -99.200 -91.000 TYR 16 0.840 -3.201 -1.918 -19.143 -99.200 -91.000 HIS 19 0.900 -5.593 -2.418 -8.633 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jshA27 PHE 1 HA 0.08 -0.03 0.17 -0.75 4.62 4.09 2jshA27 PHE 1 HB2 0.03 0.01 0.05 -0.04 3.15 3.19 2jshA27 PHE 1 HB3 0.02 -0.06 -0.01 -0.04 3.06 2.96 2jshA27 PHE 1 HD2 0.05 -0.00 -0.07 -0.04 7.28 7.21 2jshA27 PHE 1 HE2 0.05 0.00 -0.04 -0.04 7.38 7.35 2jshA27 PHE 1 HZ 0.05 0.01 -0.02 -0.04 7.32 7.31 2jshA27 ASN 2 H 0.11 0.12 0.08 -0.55 8.53 8.30 2jshA27 ASN 2 HA -0.03 -0.08 0.35 -0.75 4.76 4.24 2jshA27 ASN 2 HB2 -0.07 0.01 -0.05 -0.04 2.88 2.73 2jshA27 ASN 2 HB3 0.00 -0.03 0.11 -0.04 2.79 2.83 2jshA27 ASN 2 HD21 -0.01 0.01 0.02 -0.04 7.03 7.01 2jshA27 ASN 2 HD22 -0.05 -0.01 -0.04 -0.04 7.74 7.61 2jshA27 ALA 3 H -0.28 0.20 0.28 -0.55 8.40 8.04 2jshA27 ALA 3 HA -0.43 0.10 0.41 -0.75 4.34 3.66 2jshA27 ALA 3 HB3 -1.90 0.03 -0.04 -0.04 1.41 -0.54 2jshA27 PRO 4 HA -0.14 0.14 0.55 -0.51 4.44 4.48 2jshA27 PRO 4 HB2 -0.02 0.04 0.12 -0.04 2.28 2.38 2jshA27 PRO 4 HB3 -0.08 0.01 0.13 -0.04 2.02 2.04 2jshA27 PRO 4 HG2 0.02 0.04 0.05 -0.04 2.03 2.10 2jshA27 PRO 4 HG3 -0.09 0.04 0.08 -0.04 2.03 2.02 2jshA27 PRO 4 HD2 -1.03 0.11 0.20 -0.04 3.68 2.93 2jshA27 PRO 4 HD3 -0.39 0.14 0.22 -0.04 3.65 3.58 2jshA27 PHE 5 H -0.76 -0.06 -0.66 -0.55 8.34 6.32 2jshA27 PHE 5 HA -0.08 0.14 0.37 -0.75 4.62 4.31 2jshA27 PHE 5 HB2 -0.18 -0.10 0.14 -0.04 3.15 2.97 2jshA27 PHE 5 HB3 -0.13 0.04 0.17 -0.04 3.06 3.11 2jshA27 PHE 5 HD2 -0.25 0.02 -0.06 -0.04 7.28 6.95 2jshA27 PHE 5 HE2 -0.14 0.05 0.00 -0.04 7.38 7.25 2jshA27 PHE 5 HZ -0.08 0.02 0.02 -0.04 7.32 7.23 2jshA27 ASP 6 H 0.14 0.14 0.11 -0.55 8.40 8.25 2jshA27 ASP 6 HA 0.04 0.14 0.41 -0.75 4.63 4.47 2jshA27 ASP 6 HB2 0.06 0.01 0.10 -0.04 2.71 2.84 2jshA27 ASP 6 HB3 0.05 0.06 0.11 -0.04 2.70 2.88 2jshA27 VAL 7 H 0.01 -0.04 -0.55 -0.55 8.24 7.11 2jshA27 VAL 7 HA 0.05 0.04 0.44 -0.75 4.13 3.91 2jshA27 VAL 7 HB -0.13 0.28 0.17 -0.04 2.12 2.41 2jshA27 VAL 7 HG13 0.03 -0.01 0.02 -0.04 0.97 0.98 2jshA27 VAL 7 HG23 -0.09 0.00 -0.09 -0.04 0.95 0.74 2jshA27 GLY 8 H 0.02 0.15 0.10 -0.55 8.43 8.15 2jshA27 GLY 8 HA2 -0.00 0.02 0.38 -0.51 4.01 3.90 2jshA27 GLY 8 HA3 -0.02 0.13 0.58 -0.51 4.01 4.19 2jshA27 ILE 9 H -0.00 0.51 -0.85 -0.55 8.25 7.36 2jshA27 ILE 9 HA 0.00 0.04 0.12 -0.75 4.18 3.60 2jshA27 ILE 9 HB 0.02 0.18 -0.17 -0.04 1.89 1.88 2jshA27 ILE 9 HG12 0.02 -0.14 -0.01 -0.04 1.49 1.31 2jshA27 ILE 9 HG13 0.01 -0.02 -0.01 -0.04 1.21 1.15 2jshA27 ILE 9 HG23 0.02 0.02 -0.00 -0.04 0.93 0.92 2jshA27 ILE 9 HD13 0.03 0.01 0.03 -0.04 0.88 0.91 2jshA27 LYS 10 H -0.01 0.03 -0.79 -0.55 8.42 7.10 2jshA27 LYS 10 HA 0.00 0.14 0.44 -0.75 4.32 4.15 2jshA27 LYS 10 HB2 -0.01 -0.05 0.05 -0.04 1.87 1.81 2jshA27 LYS 10 HB3 -0.00 0.01 0.04 -0.04 1.79 1.80 2jshA27 LYS 10 HG2 -0.01 0.01 0.03 -0.04 1.46 1.46 2jshA27 LYS 10 HG3 -0.01 0.16 -0.10 -0.04 1.46 1.47 2jshA27 LYS 10 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 2jshA27 LYS 10 HD3 -0.02 0.01 0.02 -0.04 1.68 1.65 2jshA27 LYS 10 HE2 -0.02 0.01 0.04 -0.04 2.99 2.98 2jshA27 LYS 10 HE3 -0.02 -0.19 0.01 -0.04 2.99 2.75 2jshA27 LEU 11 H -0.01 0.16 -0.16 -0.55 8.37 7.81 2jshA27 LEU 11 HA 0.00 0.17 0.82 -0.75 4.35 4.59 2jshA27 LEU 11 HB2 -0.02 -0.01 0.20 -0.04 1.64 1.77 2jshA27 LEU 11 HB3 -0.01 0.07 0.05 -0.04 1.64 1.70 2jshA27 LEU 11 HG -0.02 0.06 0.05 -0.04 1.64 1.69 2jshA27 LEU 11 HD13 -0.01 0.00 -0.04 -0.04 0.93 0.84 2jshA27 LEU 11 HD23 -0.02 0.02 -0.01 -0.04 0.89 0.84 2jshA27 SER 12 H 0.01 0.44 -0.42 -0.55 8.46 7.95 2jshA27 SER 12 HA -0.00 0.15 0.92 -0.75 4.49 4.80 2jshA27 SER 12 HB2 0.01 0.02 -0.07 -0.04 3.95 3.86 2jshA27 SER 12 HB3 0.01 0.36 0.07 -0.04 3.93 4.34 2jshA27 GLY 13 H 0.02 0.28 0.12 -0.55 8.43 8.31 2jshA27 GLY 13 HA2 0.04 0.07 0.40 -0.51 4.01 4.01 2jshA27 GLY 13 HA3 0.03 0.11 0.33 -0.51 4.01 3.97 2jshA27 ALA 14 H 0.03 -0.09 -0.60 -0.55 8.40 7.19 2jshA27 ALA 14 HA 0.09 0.20 0.62 -0.75 4.34 4.50 2jshA27 ALA 14 HB3 0.03 0.01 0.01 -0.04 1.41 1.43 2jshA27 GLN 15 H -0.02 0.03 -0.25 -0.55 8.47 7.69 2jshA27 GLN 15 HA -0.22 0.04 0.31 -0.75 4.36 3.73 2jshA27 GLN 15 HB2 -0.06 0.22 0.16 -0.04 2.15 2.43 2jshA27 GLN 15 HB3 -0.12 -0.18 0.00 -0.04 2.02 1.68 2jshA27 GLN 15 HG2 -0.15 -0.01 0.06 -0.04 2.40 2.26 2jshA27 GLN 15 HG3 -0.16 0.01 0.10 -0.04 2.39 2.30 2jshA27 GLN 15 HE21 -0.05 -0.11 0.16 -0.04 6.97 6.92 2jshA27 GLN 15 HE22 -0.03 -0.09 0.13 -0.04 7.69 7.66 2jshA27 TYR 16 H 0.04 0.17 -0.58 -0.55 8.29 7.37 2jshA27 TYR 16 HA 0.02 -0.08 0.30 -0.75 4.56 4.04 2jshA27 TYR 16 HB2 0.01 -0.10 0.03 -0.04 3.06 2.96 2jshA27 TYR 16 HB3 0.01 0.26 -0.20 -0.04 2.98 3.01 2jshA27 TYR 16 HD2 0.01 0.04 -0.42 -0.04 7.15 6.75 2jshA27 TYR 16 HE2 0.01 -0.08 -0.04 -0.04 6.85 6.70 2jshA27 GLN 17 H 0.18 0.15 0.09 -0.55 8.47 8.34 2jshA27 GLN 17 HA 0.12 -0.05 0.30 -0.75 4.36 3.97 2jshA27 GLN 17 HB2 0.12 -0.00 0.14 -0.04 2.15 2.38 2jshA27 GLN 17 HB3 0.25 0.00 -0.02 -0.04 2.02 2.21 2jshA27 GLN 17 HG2 0.32 0.40 -0.23 -0.04 2.40 2.85 2jshA27 GLN 17 HG3 0.14 -0.04 0.14 -0.04 2.39 2.58 2jshA27 GLN 17 HE21 0.12 -0.02 -0.01 -0.04 6.97 7.03 2jshA27 GLN 17 HE22 0.13 -0.01 0.01 -0.04 7.69 7.78 2jshA27 GLN 18 H 0.01 -0.15 -0.96 -0.55 8.47 6.83 2jshA27 GLN 18 HA 0.00 0.31 0.46 -0.75 4.36 4.38 2jshA27 GLN 18 HB2 -0.15 0.19 -0.13 -0.04 2.15 2.03 2jshA27 GLN 18 HB3 -0.04 -0.37 -0.01 -0.04 2.02 1.55 2jshA27 GLN 18 HG2 -0.07 0.05 0.06 -0.04 2.40 2.40 2jshA27 GLN 18 HG3 -0.07 -0.11 0.04 -0.04 2.39 2.22 2jshA27 GLN 18 HE21 -0.05 -0.03 0.03 -0.04 6.97 6.87 2jshA27 GLN 18 HE22 0.04 0.03 0.02 -0.04 7.69 7.74 2jshA27 HIS 19 H 0.13 -0.04 -0.67 -0.55 8.41 7.28 2jshA27 HIS 19 HA 0.00 -0.15 0.17 -0.75 4.63 3.90 2jshA27 HIS 19 HB2 0.00 0.01 0.08 -0.04 3.26 3.32 2jshA27 HIS 19 HB3 0.00 0.06 -0.12 -0.04 3.20 3.11 2jshA27 HIS 19 HD2 -0.01 -0.03 0.05 -0.04 6.97 6.94 2jshA27 HIS 19 HE1 -0.01 -0.02 -0.04 -0.04 7.75 7.63 2jshA27 GLY 20 H -0.05 -0.42 -0.66 -0.55 8.43 6.76 2jshA27 GLY 20 HA2 -0.17 0.19 0.67 -0.51 4.01 4.19 2jshA27 GLY 20 HA3 -0.16 0.14 0.21 -0.51 4.01 3.69 2jshA27 ARG 21 H -0.04 -0.06 -0.00 -0.55 8.46 7.81 2jshA27 ARG 21 HA -0.01 0.33 0.75 -0.75 4.34 4.65 2jshA27 ARG 21 HB2 -0.02 -0.04 0.23 -0.04 1.90 2.03 2jshA27 ARG 21 HB3 -0.00 -0.06 0.07 -0.04 1.80 1.77 2jshA27 ARG 21 HG2 -0.01 -0.12 -0.21 -0.04 1.67 1.29 2jshA27 ARG 21 HG3 -0.00 0.15 -0.05 -0.04 1.67 1.72 2jshA27 ARG 21 HD2 -0.03 0.29 0.08 -0.04 3.22 3.52 2jshA27 ARG 21 HD3 -0.02 0.07 -0.04 -0.04 3.22 3.20 2jshA27 ALA 22 H 0.01 0.06 0.06 -0.55 8.40 7.98 2jshA27 ALA 22 HA 0.02 0.24 0.48 -0.75 4.34 4.32 2jshA27 ALA 22 HB3 0.04 0.00 -0.00 -0.04 1.41 1.40 2jshA27 LEU 23 H 0.01 -0.19 -0.71 -0.55 8.37 6.93 2jshA27 LEU 23 HA 0.03 -0.06 -0.11 -0.75 4.35 3.46 2jshA27 LEU 23 HB2 0.02 0.15 -0.49 -0.04 1.64 1.27 2jshA27 LEU 23 HB3 0.02 0.03 -0.08 -0.04 1.64 1.58 2jshA27 LEU 23 HG -0.02 -0.01 -0.36 -0.04 1.64 1.21 2jshA27 LEU 23 HD13 -0.01 -0.05 -0.49 -0.04 0.93 0.34 2jshA27 LEU 23 HD23 -0.00 0.01 -0.11 -0.04 0.89 0.74