============================================================================= 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 15.688 10.011 0.626 -99.200 -91.000 PHE 5 1.000 9.723 9.232 -5.444 -99.200 -91.000 TYR 16 0.840 -3.798 -3.295 -18.680 -99.200 -91.000 HIS 19 0.900 -5.629 -1.831 -8.490 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jshA19 PHE 1 HA -0.02 -0.02 0.17 -0.75 4.62 3.99 2jshA19 PHE 1 HB2 -0.04 0.01 0.04 -0.04 3.15 3.13 2jshA19 PHE 1 HB3 -0.07 -0.13 0.08 -0.04 3.06 2.90 2jshA19 PHE 1 HD2 0.00 -0.01 -0.10 -0.04 7.28 7.13 2jshA19 PHE 1 HE2 0.03 0.01 -0.03 -0.04 7.38 7.35 2jshA19 PHE 1 HZ 0.02 0.01 -0.02 -0.04 7.32 7.29 2jshA19 ASN 2 H 0.03 0.12 0.02 -0.55 8.53 8.15 2jshA19 ASN 2 HA 0.09 -0.00 0.29 -0.75 4.76 4.38 2jshA19 ASN 2 HB2 -2.13 -0.04 -0.02 -0.04 2.88 0.65 2jshA19 ASN 2 HB3 -1.48 0.01 0.06 -0.04 2.79 1.34 2jshA19 ASN 2 HD21 -0.20 0.04 0.03 -0.04 7.03 6.85 2jshA19 ASN 2 HD22 -0.14 0.02 -0.00 -0.04 7.74 7.58 2jshA19 ALA 3 H 0.12 0.16 0.35 -0.55 8.40 8.48 2jshA19 ALA 3 HA 0.05 0.09 0.62 -0.75 4.34 4.34 2jshA19 ALA 3 HB3 -0.02 0.00 0.12 -0.04 1.41 1.48 2jshA19 PRO 4 HA 0.05 0.08 0.52 -0.51 4.44 4.58 2jshA19 PRO 4 HB2 -0.12 0.07 0.19 -0.04 2.28 2.37 2jshA19 PRO 4 HB3 -0.02 0.04 0.11 -0.04 2.02 2.10 2jshA19 PRO 4 HG2 -0.00 0.04 0.12 -0.04 2.03 2.14 2jshA19 PRO 4 HG3 0.01 0.05 0.10 -0.04 2.03 2.14 2jshA19 PRO 4 HD2 0.33 -0.01 0.16 -0.04 3.68 4.12 2jshA19 PRO 4 HD3 0.07 0.14 0.23 -0.04 3.65 4.04 2jshA19 PHE 5 H 0.21 0.29 0.10 -0.55 8.34 8.38 2jshA19 PHE 5 HA 0.01 0.21 0.69 -0.75 4.62 4.77 2jshA19 PHE 5 HB2 0.01 0.05 -0.08 -0.04 3.15 3.09 2jshA19 PHE 5 HB3 0.01 0.00 0.01 -0.04 3.06 3.05 2jshA19 PHE 5 HD2 0.02 -0.11 -0.69 -0.04 7.28 6.46 2jshA19 PHE 5 HE2 0.05 -0.04 -0.05 -0.04 7.38 7.30 2jshA19 PHE 5 HZ 0.07 -0.02 -0.03 -0.04 7.32 7.31 2jshA19 ASP 6 H 0.21 0.25 0.07 -0.55 8.40 8.38 2jshA19 ASP 6 HA 0.07 0.21 0.65 -0.75 4.63 4.81 2jshA19 ASP 6 HB2 0.05 -0.05 0.21 -0.04 2.71 2.87 2jshA19 ASP 6 HB3 0.07 0.04 0.08 -0.04 2.70 2.85 2jshA19 VAL 7 H 0.07 0.13 -0.67 -0.55 8.24 7.23 2jshA19 VAL 7 HA 0.03 0.05 0.79 -0.75 4.13 4.25 2jshA19 VAL 7 HB 0.02 -0.01 0.01 -0.04 2.12 2.10 2jshA19 VAL 7 HG13 0.05 -0.02 0.04 -0.04 0.97 1.00 2jshA19 VAL 7 HG23 0.04 0.04 0.12 -0.04 0.95 1.11 2jshA19 GLY 8 H 0.01 0.12 0.21 -0.55 8.43 8.22 2jshA19 GLY 8 HA2 0.00 0.03 0.31 -0.51 4.01 3.84 2jshA19 GLY 8 HA3 -0.00 0.28 0.76 -0.51 4.01 4.54 2jshA19 ILE 9 H 0.02 0.27 -0.06 -0.55 8.25 7.93 2jshA19 ILE 9 HA 0.02 0.08 0.37 -0.75 4.18 3.89 2jshA19 ILE 9 HB 0.02 0.24 0.11 -0.04 1.89 2.21 2jshA19 ILE 9 HG12 0.02 -0.02 -0.06 -0.04 1.49 1.39 2jshA19 ILE 9 HG13 0.03 0.07 -0.00 -0.04 1.21 1.27 2jshA19 ILE 9 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.80 2jshA19 ILE 9 HD13 0.02 -0.01 0.03 -0.04 0.88 0.88 2jshA19 LYS 10 H 0.01 0.01 -0.34 -0.55 8.42 7.54 2jshA19 LYS 10 HA 0.01 0.08 0.33 -0.75 4.32 3.99 2jshA19 LYS 10 HB2 0.01 0.02 -0.03 -0.04 1.87 1.83 2jshA19 LYS 10 HB3 0.01 0.07 0.04 -0.04 1.79 1.86 2jshA19 LYS 10 HG2 0.01 -0.15 0.08 -0.04 1.46 1.35 2jshA19 LYS 10 HG3 0.01 0.07 0.03 -0.04 1.46 1.53 2jshA19 LYS 10 HD2 0.01 0.06 0.03 -0.04 1.69 1.75 2jshA19 LYS 10 HD3 0.01 0.05 0.05 -0.04 1.68 1.75 2jshA19 LYS 10 HE2 0.01 0.08 -0.01 -0.04 2.99 3.03 2jshA19 LYS 10 HE3 0.01 -0.10 -0.21 -0.04 2.99 2.64 2jshA19 LEU 11 H 0.01 0.30 -0.65 -0.55 8.37 7.48 2jshA19 LEU 11 HA 0.02 0.22 0.87 -0.75 4.35 4.71 2jshA19 LEU 11 HB2 0.01 0.02 0.11 -0.04 1.64 1.74 2jshA19 LEU 11 HB3 0.02 0.03 0.08 -0.04 1.64 1.72 2jshA19 LEU 11 HG 0.01 0.05 -0.07 -0.04 1.64 1.59 2jshA19 LEU 11 HD13 0.01 0.05 -0.43 -0.04 0.93 0.52 2jshA19 LEU 11 HD23 0.00 0.04 -0.06 -0.04 0.89 0.83 2jshA19 SER 12 H 0.02 0.87 -0.11 -0.55 8.46 8.69 2jshA19 SER 12 HA 0.02 0.06 0.44 -0.75 4.49 4.26 2jshA19 SER 12 HB2 0.02 -0.03 0.15 -0.04 3.95 4.05 2jshA19 SER 12 HB3 0.02 0.15 0.23 -0.04 3.93 4.30 2jshA19 GLY 13 H 0.04 0.21 0.01 -0.55 8.43 8.14 2jshA19 GLY 13 HA2 0.06 0.07 0.31 -0.51 4.01 3.94 2jshA19 GLY 13 HA3 0.04 0.07 0.28 -0.51 4.01 3.89 2jshA19 ALA 14 H 0.07 -0.05 -1.28 -0.55 8.40 6.58 2jshA19 ALA 14 HA 0.19 0.19 0.83 -0.75 4.34 4.79 2jshA19 ALA 14 HB3 0.06 -0.01 -0.01 -0.04 1.41 1.41 2jshA19 GLN 15 H 0.05 0.39 0.14 -0.55 8.47 8.51 2jshA19 GLN 15 HA -0.09 0.14 0.65 -0.75 4.36 4.32 2jshA19 GLN 15 HB2 -0.05 -0.23 0.21 -0.04 2.15 2.04 2jshA19 GLN 15 HB3 -0.01 0.23 0.16 -0.04 2.02 2.36 2jshA19 GLN 15 HG2 0.02 0.35 0.21 -0.04 2.40 2.95 2jshA19 GLN 15 HG3 -0.01 -0.24 0.14 -0.04 2.39 2.24 2jshA19 GLN 15 HE21 0.01 0.13 -0.62 -0.04 6.97 6.44 2jshA19 GLN 15 HE22 0.00 0.33 -0.26 -0.04 7.69 7.72 2jshA19 TYR 16 H 0.26 0.23 -1.03 -0.55 8.29 7.20 2jshA19 TYR 16 HA 0.01 -0.03 0.34 -0.75 4.56 4.13 2jshA19 TYR 16 HB2 0.01 -0.02 -0.02 -0.04 3.06 3.00 2jshA19 TYR 16 HB3 0.01 0.13 -0.02 -0.04 2.98 3.06 2jshA19 TYR 16 HD2 0.01 0.04 -0.11 -0.04 7.15 7.05 2jshA19 TYR 16 HE2 0.01 -0.01 0.01 -0.04 6.85 6.83 2jshA19 GLN 17 H 0.06 0.13 0.20 -0.55 8.47 8.32 2jshA19 GLN 17 HA 0.02 -0.02 0.35 -0.75 4.36 3.96 2jshA19 GLN 17 HB2 0.04 0.02 0.14 -0.04 2.15 2.31 2jshA19 GLN 17 HB3 0.11 -0.03 -0.07 -0.04 2.02 1.99 2jshA19 GLN 17 HG2 -0.08 0.40 -0.16 -0.04 2.40 2.52 2jshA19 GLN 17 HG3 0.01 -0.03 0.06 -0.04 2.39 2.40 2jshA19 GLN 17 HE21 0.10 0.01 -0.04 -0.04 6.97 7.00 2jshA19 GLN 17 HE22 0.15 -0.02 -0.04 -0.04 7.69 7.73 2jshA19 GLN 18 H -0.13 0.43 -0.99 -0.55 8.47 7.24 2jshA19 GLN 18 HA -0.16 0.19 0.31 -0.75 4.36 3.95 2jshA19 GLN 18 HB2 -0.16 0.05 -0.05 -0.04 2.15 1.95 2jshA19 GLN 18 HB3 -0.12 -0.21 0.00 -0.04 2.02 1.66 2jshA19 GLN 18 HG2 -0.43 0.16 0.00 -0.04 2.40 2.10 2jshA19 GLN 18 HG3 -0.15 -0.03 0.05 -0.04 2.39 2.21 2jshA19 GLN 18 HE21 -0.20 0.04 0.02 -0.04 6.97 6.79 2jshA19 GLN 18 HE22 -0.06 -0.02 0.01 -0.04 7.69 7.58 2jshA19 HIS 19 H 0.04 -0.06 -0.77 -0.55 8.41 7.08 2jshA19 HIS 19 HA -0.04 -0.27 0.18 -0.75 4.63 3.75 2jshA19 HIS 19 HB2 -0.03 0.02 0.09 -0.04 3.26 3.30 2jshA19 HIS 19 HB3 -0.04 0.11 -0.12 -0.04 3.20 3.11 2jshA19 HIS 19 HD2 -0.03 -0.03 0.08 -0.04 6.97 6.95 2jshA19 HIS 19 HE1 -0.03 -0.05 -0.01 -0.04 7.75 7.62 2jshA19 GLY 20 H -0.10 -0.28 -0.49 -0.55 8.43 7.01 2jshA19 GLY 20 HA2 -0.24 0.26 0.83 -0.51 4.01 4.35 2jshA19 GLY 20 HA3 -0.19 0.07 0.20 -0.51 4.01 3.58 2jshA19 ARG 21 H -0.07 -0.01 0.05 -0.55 8.46 7.88 2jshA19 ARG 21 HA -0.04 0.28 0.70 -0.75 4.34 4.52 2jshA19 ARG 21 HB2 -0.03 -0.09 0.19 -0.04 1.90 1.93 2jshA19 ARG 21 HB3 -0.02 0.06 -0.06 -0.04 1.80 1.75 2jshA19 ARG 21 HG2 -0.02 0.07 0.06 -0.04 1.67 1.73 2jshA19 ARG 21 HG3 -0.02 0.04 0.09 -0.04 1.67 1.73 2jshA19 ARG 21 HD2 -0.04 0.02 -0.05 -0.04 3.22 3.11 2jshA19 ARG 21 HD3 -0.05 0.10 -0.33 -0.04 3.22 2.90 2jshA19 ALA 22 H -0.02 0.09 0.08 -0.55 8.40 8.01 2jshA19 ALA 22 HA -0.01 0.25 0.45 -0.75 4.34 4.28 2jshA19 ALA 22 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 2jshA19 LEU 23 H -0.03 -0.17 -0.73 -0.55 8.37 6.89 2jshA19 LEU 23 HA -0.01 0.01 -0.18 -0.75 4.35 3.41 2jshA19 LEU 23 HB2 -0.02 0.17 -0.69 -0.04 1.64 1.07 2jshA19 LEU 23 HB3 0.00 0.01 0.08 -0.04 1.64 1.69 2jshA19 LEU 23 HG -0.03 0.03 -0.27 -0.04 1.64 1.33 2jshA19 LEU 23 HD13 -0.04 0.02 -0.14 -0.04 0.93 0.73 2jshA19 LEU 23 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81