============================================================================= 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 16.651 -3.315 -3.763 -99.200 -91.000 PHE 5 1.000 10.418 0.457 0.980 -99.200 -91.000 TYR 16 0.840 -3.249 -2.288 -19.122 -99.200 -91.000 HIS 19 0.900 -5.581 -2.547 -8.805 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jshA7 PHE 1 HA 0.10 -0.09 0.23 -0.75 4.62 4.10 2jshA7 PHE 1 HB2 -0.04 0.01 0.06 -0.04 3.15 3.14 2jshA7 PHE 1 HB3 0.02 -0.01 0.02 -0.04 3.06 3.04 2jshA7 PHE 1 HD2 0.01 0.01 -0.10 -0.04 7.28 7.16 2jshA7 PHE 1 HE2 0.01 0.01 -0.01 -0.04 7.38 7.35 2jshA7 PHE 1 HZ 0.01 0.01 0.00 -0.04 7.32 7.30 2jshA7 ASN 2 H 0.29 0.19 0.05 -0.55 8.53 8.52 2jshA7 ASN 2 HA 0.20 0.07 0.48 -0.75 4.76 4.75 2jshA7 ASN 2 HB2 0.12 0.00 0.22 -0.04 2.88 3.18 2jshA7 ASN 2 HB3 0.15 -0.02 0.14 -0.04 2.79 3.02 2jshA7 ASN 2 HD21 0.20 -0.00 0.03 -0.04 7.03 7.22 2jshA7 ASN 2 HD22 0.16 -0.00 0.14 -0.04 7.74 7.99 2jshA7 ALA 3 H 0.10 0.94 0.06 -0.55 8.40 8.95 2jshA7 ALA 3 HA -0.09 0.07 0.33 -0.75 4.34 3.89 2jshA7 ALA 3 HB3 -0.56 -0.02 -0.14 -0.04 1.41 0.65 2jshA7 PRO 4 HA -0.10 0.14 0.45 -0.51 4.44 4.41 2jshA7 PRO 4 HB2 -0.12 0.11 0.06 -0.04 2.28 2.29 2jshA7 PRO 4 HB3 -0.10 -0.00 0.08 -0.04 2.02 1.96 2jshA7 PRO 4 HG2 -0.20 0.06 0.01 -0.04 2.03 1.86 2jshA7 PRO 4 HG3 -0.14 0.02 0.06 -0.04 2.03 1.93 2jshA7 PRO 4 HD2 -0.43 0.10 0.15 -0.04 3.68 3.46 2jshA7 PRO 4 HD3 -0.19 0.11 0.19 -0.04 3.65 3.72 2jshA7 PHE 5 H -0.35 -0.05 -0.80 -0.55 8.34 6.60 2jshA7 PHE 5 HA -0.04 0.03 0.23 -0.75 4.62 4.09 2jshA7 PHE 5 HB2 -0.08 -0.06 0.04 -0.04 3.15 3.01 2jshA7 PHE 5 HB3 -0.03 0.02 0.03 -0.04 3.06 3.04 2jshA7 PHE 5 HD2 -0.02 -0.00 -0.17 -0.04 7.28 7.05 2jshA7 PHE 5 HE2 0.01 -0.00 -0.15 -0.04 7.38 7.20 2jshA7 PHE 5 HZ 0.01 -0.01 -0.05 -0.04 7.32 7.22 2jshA7 ASP 6 H 0.10 -0.00 0.01 -0.55 8.40 7.96 2jshA7 ASP 6 HA 0.02 0.25 0.79 -0.75 4.63 4.93 2jshA7 ASP 6 HB2 -0.01 -0.03 0.09 -0.04 2.71 2.71 2jshA7 ASP 6 HB3 -0.02 -0.07 -0.08 -0.04 2.70 2.49 2jshA7 VAL 7 H -0.11 0.01 -0.03 -0.55 8.24 7.55 2jshA7 VAL 7 HA -0.12 -0.13 0.37 -0.75 4.13 3.50 2jshA7 VAL 7 HB -0.15 -0.05 0.06 -0.04 2.12 1.94 2jshA7 VAL 7 HG13 -0.46 0.00 0.13 -0.04 0.97 0.61 2jshA7 VAL 7 HG23 -0.10 -0.02 0.02 -0.04 0.95 0.81 2jshA7 GLY 8 H -0.06 -0.10 0.26 -0.55 8.43 7.98 2jshA7 GLY 8 HA2 -0.04 -0.07 0.34 -0.51 4.01 3.73 2jshA7 GLY 8 HA3 -0.05 0.28 0.80 -0.51 4.01 4.53 2jshA7 ILE 9 H -0.03 -0.05 0.22 -0.55 8.25 7.84 2jshA7 ILE 9 HA -0.02 0.18 0.86 -0.75 4.18 4.44 2jshA7 ILE 9 HB -0.02 0.28 0.03 -0.04 1.89 2.14 2jshA7 ILE 9 HG12 -0.01 -0.09 0.03 -0.04 1.49 1.38 2jshA7 ILE 9 HG13 -0.02 -0.03 0.08 -0.04 1.21 1.19 2jshA7 ILE 9 HG23 -0.00 -0.05 0.00 -0.04 0.93 0.84 2jshA7 ILE 9 HD13 -0.02 0.06 -0.06 -0.04 0.88 0.82 2jshA7 LYS 10 H -0.02 0.04 0.10 -0.55 8.42 7.98 2jshA7 LYS 10 HA -0.00 0.09 0.37 -0.75 4.32 4.02 2jshA7 LYS 10 HB2 -0.00 0.07 0.07 -0.04 1.87 1.97 2jshA7 LYS 10 HB3 -0.01 0.01 0.14 -0.04 1.79 1.89 2jshA7 LYS 10 HG2 -0.02 -0.11 -0.07 -0.04 1.46 1.22 2jshA7 LYS 10 HG3 -0.01 0.08 -0.05 -0.04 1.46 1.44 2jshA7 LYS 10 HD2 -0.02 0.08 0.04 -0.04 1.69 1.75 2jshA7 LYS 10 HD3 -0.02 -0.19 0.14 -0.04 1.68 1.56 2jshA7 LYS 10 HE2 -0.03 0.05 0.03 -0.04 2.99 3.00 2jshA7 LYS 10 HE3 -0.03 -0.02 -0.09 -0.04 2.99 2.81 2jshA7 LEU 11 H -0.02 0.00 -0.95 -0.55 8.37 6.86 2jshA7 LEU 11 HA -0.00 0.16 0.63 -0.75 4.35 4.39 2jshA7 LEU 11 HB2 -0.01 -0.06 0.15 -0.04 1.64 1.68 2jshA7 LEU 11 HB3 -0.00 0.15 -0.07 -0.04 1.64 1.68 2jshA7 LEU 11 HG -0.02 0.07 -0.02 -0.04 1.64 1.63 2jshA7 LEU 11 HD13 -0.01 -0.03 -0.26 -0.04 0.93 0.59 2jshA7 LEU 11 HD23 -0.03 -0.00 -0.11 -0.04 0.89 0.70 2jshA7 SER 12 H -0.01 0.58 0.04 -0.55 8.46 8.53 2jshA7 SER 12 HA -0.02 0.11 0.59 -0.75 4.49 4.42 2jshA7 SER 12 HB2 -0.01 0.12 0.12 -0.04 3.95 4.13 2jshA7 SER 12 HB3 -0.00 0.13 0.24 -0.04 3.93 4.25 2jshA7 GLY 13 H 0.01 0.21 0.08 -0.55 8.43 8.19 2jshA7 GLY 13 HA2 0.04 0.04 0.34 -0.51 4.01 3.91 2jshA7 GLY 13 HA3 0.03 0.09 0.30 -0.51 4.01 3.92 2jshA7 ALA 14 H 0.02 -0.12 -1.08 -0.55 8.40 6.67 2jshA7 ALA 14 HA 0.08 0.15 0.52 -0.75 4.34 4.33 2jshA7 ALA 14 HB3 0.03 0.01 0.01 -0.04 1.41 1.41 2jshA7 GLN 15 H -0.03 0.46 0.05 -0.55 8.47 8.41 2jshA7 GLN 15 HA -0.24 -0.01 0.36 -0.75 4.36 3.71 2jshA7 GLN 15 HB2 -0.09 0.21 0.30 -0.04 2.15 2.53 2jshA7 GLN 15 HB3 -0.13 -0.19 0.11 -0.04 2.02 1.77 2jshA7 GLN 15 HG2 -0.12 -0.05 0.08 -0.04 2.40 2.26 2jshA7 GLN 15 HG3 -0.29 0.09 0.07 -0.04 2.39 2.22 2jshA7 GLN 15 HE21 -0.07 0.00 0.07 -0.04 6.97 6.92 2jshA7 GLN 15 HE22 -0.06 -0.03 0.03 -0.04 7.69 7.59 2jshA7 TYR 16 H 0.03 0.18 -0.76 -0.55 8.29 7.19 2jshA7 TYR 16 HA 0.01 -0.10 0.30 -0.75 4.56 4.02 2jshA7 TYR 16 HB2 0.01 -0.12 0.05 -0.04 3.06 2.96 2jshA7 TYR 16 HB3 0.01 0.26 -0.09 -0.04 2.98 3.12 2jshA7 TYR 16 HD2 0.01 0.02 -0.37 -0.04 7.15 6.77 2jshA7 TYR 16 HE2 0.01 -0.09 -0.03 -0.04 6.85 6.70 2jshA7 GLN 17 H 0.17 0.14 0.10 -0.55 8.47 8.33 2jshA7 GLN 17 HA 0.10 -0.06 0.31 -0.75 4.36 3.97 2jshA7 GLN 17 HB2 0.11 -0.00 0.15 -0.04 2.15 2.37 2jshA7 GLN 17 HB3 0.21 -0.00 0.01 -0.04 2.02 2.20 2jshA7 GLN 17 HG2 0.27 0.43 -0.21 -0.04 2.40 2.85 2jshA7 GLN 17 HG3 0.14 -0.04 0.11 -0.04 2.39 2.56 2jshA7 GLN 17 HE21 0.17 -0.00 0.00 -0.04 6.97 7.10 2jshA7 GLN 17 HE22 0.14 -0.02 -0.01 -0.04 7.69 7.75 2jshA7 GLN 18 H 0.00 -0.13 -0.91 -0.55 8.47 6.89 2jshA7 GLN 18 HA -0.01 0.30 0.43 -0.75 4.36 4.33 2jshA7 GLN 18 HB2 -0.14 0.18 -0.09 -0.04 2.15 2.06 2jshA7 GLN 18 HB3 -0.05 -0.38 0.01 -0.04 2.02 1.56 2jshA7 GLN 18 HG2 -0.08 0.03 0.06 -0.04 2.40 2.37 2jshA7 GLN 18 HG3 -0.08 -0.10 0.05 -0.04 2.39 2.22 2jshA7 GLN 18 HE21 -0.07 -0.03 0.03 -0.04 6.97 6.86 2jshA7 GLN 18 HE22 -0.01 0.03 0.03 -0.04 7.69 7.69 2jshA7 HIS 19 H 0.12 -0.05 -0.71 -0.55 8.41 7.22 2jshA7 HIS 19 HA -0.00 -0.12 0.17 -0.75 4.63 3.93 2jshA7 HIS 19 HB2 -0.00 0.00 0.09 -0.04 3.26 3.31 2jshA7 HIS 19 HB3 0.00 0.07 -0.10 -0.04 3.20 3.12 2jshA7 HIS 19 HD2 -0.01 -0.03 0.06 -0.04 6.97 6.94 2jshA7 HIS 19 HE1 -0.02 -0.03 -0.03 -0.04 7.75 7.62 2jshA7 GLY 20 H -0.06 -0.42 -0.63 -0.55 8.43 6.77 2jshA7 GLY 20 HA2 -0.18 0.17 0.58 -0.51 4.01 4.08 2jshA7 GLY 20 HA3 -0.20 0.14 0.24 -0.51 4.01 3.68 2jshA7 ARG 21 H -0.06 -0.05 -0.01 -0.55 8.46 7.79 2jshA7 ARG 21 HA -0.04 0.40 0.71 -0.75 4.34 4.65 2jshA7 ARG 21 HB2 -0.04 -0.05 0.21 -0.04 1.90 1.98 2jshA7 ARG 21 HB3 -0.02 -0.13 0.12 -0.04 1.80 1.72 2jshA7 ARG 21 HG2 -0.03 -0.28 0.06 -0.04 1.67 1.39 2jshA7 ARG 21 HG3 -0.04 0.30 0.19 -0.04 1.67 2.08 2jshA7 ARG 21 HD2 -0.06 -0.04 -0.00 -0.04 3.22 3.08 2jshA7 ARG 21 HD3 -0.05 0.13 0.03 -0.04 3.22 3.29 2jshA7 ALA 22 H -0.01 0.02 0.02 -0.55 8.40 7.89 2jshA7 ALA 22 HA 0.01 0.25 0.52 -0.75 4.34 4.36 2jshA7 ALA 22 HB3 0.02 -0.02 -0.04 -0.04 1.41 1.34 2jshA7 LEU 23 H -0.01 -0.17 -0.73 -0.55 8.37 6.91 2jshA7 LEU 23 HA 0.01 -0.04 -0.12 -0.75 4.35 3.44 2jshA7 LEU 23 HB2 0.00 0.13 -0.45 -0.04 1.64 1.28 2jshA7 LEU 23 HB3 0.01 0.02 -0.09 -0.04 1.64 1.54 2jshA7 LEU 23 HG -0.03 -0.01 -0.51 -0.04 1.64 1.04 2jshA7 LEU 23 HD13 -0.01 0.04 -0.14 -0.04 0.93 0.78 2jshA7 LEU 23 HD23 -0.03 0.01 -0.21 -0.04 0.89 0.61