============================================================================= 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 6.809 -8.091 -0.703 -99.200 -91.000 PHE 5 1.000 11.739 -0.616 -0.571 -99.200 -91.000 TYR 16 0.840 -3.612 -2.090 -19.219 -99.200 -91.000 HIS 19 0.900 -5.472 -2.116 -8.290 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jshA6 PHE 1 HA -0.07 -0.01 0.13 -0.75 4.62 3.92 2jshA6 PHE 1 HB2 -0.04 0.00 0.03 -0.04 3.15 3.09 2jshA6 PHE 1 HB3 -0.04 -0.08 0.02 -0.04 3.06 2.91 2jshA6 PHE 1 HD2 -0.06 -0.01 -0.14 -0.04 7.28 7.03 2jshA6 PHE 1 HE2 -0.06 -0.00 -0.04 -0.04 7.38 7.24 2jshA6 PHE 1 HZ -0.05 0.00 -0.03 -0.04 7.32 7.20 2jshA6 ASN 2 H 0.11 0.12 0.04 -0.55 8.53 8.26 2jshA6 ASN 2 HA -0.03 -0.05 0.32 -0.75 4.76 4.24 2jshA6 ASN 2 HB2 -0.01 -0.02 -0.05 -0.04 2.88 2.76 2jshA6 ASN 2 HB3 0.04 -0.02 0.10 -0.04 2.79 2.87 2jshA6 ASN 2 HD21 0.00 0.01 -0.02 -0.04 7.03 6.99 2jshA6 ASN 2 HD22 -0.01 -0.01 -0.10 -0.04 7.74 7.57 2jshA6 ALA 3 H -0.25 0.04 0.17 -0.55 8.40 7.81 2jshA6 ALA 3 HA -0.60 -0.06 0.40 -0.75 4.34 3.32 2jshA6 ALA 3 HB3 0.00 0.02 -0.02 -0.04 1.41 1.37 2jshA6 PRO 4 HA -0.37 0.18 0.38 -0.51 4.44 4.12 2jshA6 PRO 4 HB2 -0.45 -0.02 0.08 -0.04 2.28 1.85 2jshA6 PRO 4 HB3 -0.76 0.10 0.10 -0.04 2.02 1.42 2jshA6 PRO 4 HG2 -0.69 -0.04 0.00 -0.04 2.03 1.26 2jshA6 PRO 4 HG3 -1.29 0.04 0.01 -0.04 2.03 0.75 2jshA6 PRO 4 HD2 -1.60 -0.04 0.16 -0.04 3.68 2.17 2jshA6 PRO 4 HD3 -0.74 -0.02 0.14 -0.04 3.65 2.99 2jshA6 PHE 5 H -0.88 -0.07 -0.68 -0.55 8.34 6.15 2jshA6 PHE 5 HA -0.06 0.18 0.36 -0.75 4.62 4.34 2jshA6 PHE 5 HB2 -0.04 -0.08 0.13 -0.04 3.15 3.11 2jshA6 PHE 5 HB3 -0.04 0.04 0.17 -0.04 3.06 3.19 2jshA6 PHE 5 HD2 -0.05 0.04 0.00 -0.04 7.28 7.23 2jshA6 PHE 5 HE2 -0.04 0.03 0.03 -0.04 7.38 7.36 2jshA6 PHE 5 HZ -0.03 0.02 0.03 -0.04 7.32 7.31 2jshA6 ASP 6 H 0.19 0.15 0.10 -0.55 8.40 8.28 2jshA6 ASP 6 HA 0.04 0.14 0.30 -0.75 4.63 4.36 2jshA6 ASP 6 HB2 0.03 0.03 0.08 -0.04 2.71 2.81 2jshA6 ASP 6 HB3 0.04 0.01 0.12 -0.04 2.70 2.83 2jshA6 VAL 7 H 0.08 -0.02 -0.73 -0.55 8.24 7.01 2jshA6 VAL 7 HA 0.01 0.04 0.47 -0.75 4.13 3.89 2jshA6 VAL 7 HB 0.01 0.10 0.07 -0.04 2.12 2.26 2jshA6 VAL 7 HG13 -0.03 0.02 0.07 -0.04 0.97 0.99 2jshA6 VAL 7 HG23 0.04 -0.04 -0.01 -0.04 0.95 0.90 2jshA6 GLY 8 H -0.02 0.67 -0.70 -0.55 8.43 7.83 2jshA6 GLY 8 HA2 -0.07 0.09 0.69 -0.51 4.01 4.21 2jshA6 GLY 8 HA3 -0.08 0.23 0.33 -0.51 4.01 3.98 2jshA6 ILE 9 H -0.02 0.23 -0.48 -0.55 8.25 7.43 2jshA6 ILE 9 HA -0.01 0.13 0.73 -0.75 4.18 4.28 2jshA6 ILE 9 HB 0.00 0.26 -0.08 -0.04 1.89 2.04 2jshA6 ILE 9 HG12 0.00 -0.11 0.02 -0.04 1.49 1.36 2jshA6 ILE 9 HG13 -0.00 0.08 0.06 -0.04 1.21 1.30 2jshA6 ILE 9 HG23 0.00 -0.04 -0.01 -0.04 0.93 0.84 2jshA6 ILE 9 HD13 0.00 0.05 -0.11 -0.04 0.88 0.78 2jshA6 LYS 10 H -0.01 0.26 0.01 -0.55 8.42 8.12 2jshA6 LYS 10 HA -0.00 0.07 0.35 -0.75 4.32 3.98 2jshA6 LYS 10 HB2 -0.00 0.01 0.06 -0.04 1.87 1.90 2jshA6 LYS 10 HB3 -0.01 0.08 0.14 -0.04 1.79 1.96 2jshA6 LYS 10 HG2 -0.01 -0.18 -0.06 -0.04 1.46 1.17 2jshA6 LYS 10 HG3 -0.01 0.03 -0.05 -0.04 1.46 1.39 2jshA6 LYS 10 HD2 -0.02 0.02 0.06 -0.04 1.69 1.71 2jshA6 LYS 10 HD3 -0.02 0.20 0.22 -0.04 1.68 2.03 2jshA6 LYS 10 HE2 -0.06 0.17 0.05 -0.04 2.99 3.11 2jshA6 LYS 10 HE3 -0.04 -0.17 -0.05 -0.04 2.99 2.68 2jshA6 LEU 11 H -0.00 0.02 -0.91 -0.55 8.37 6.94 2jshA6 LEU 11 HA 0.01 0.16 0.63 -0.75 4.35 4.39 2jshA6 LEU 11 HB2 0.02 -0.05 0.11 -0.04 1.64 1.68 2jshA6 LEU 11 HB3 0.01 0.14 -0.09 -0.04 1.64 1.65 2jshA6 LEU 11 HG 0.01 0.05 -0.05 -0.04 1.64 1.61 2jshA6 LEU 11 HD13 -0.00 -0.02 -0.26 -0.04 0.93 0.60 2jshA6 LEU 11 HD23 0.00 -0.00 -0.15 -0.04 0.89 0.70 2jshA6 SER 12 H 0.01 0.60 -0.00 -0.55 8.46 8.52 2jshA6 SER 12 HA 0.02 0.09 0.56 -0.75 4.49 4.40 2jshA6 SER 12 HB2 0.01 0.09 0.13 -0.04 3.95 4.14 2jshA6 SER 12 HB3 0.01 0.14 0.24 -0.04 3.93 4.28 2jshA6 GLY 13 H 0.02 0.20 0.07 -0.55 8.43 8.17 2jshA6 GLY 13 HA2 0.04 0.06 0.28 -0.51 4.01 3.88 2jshA6 GLY 13 HA3 0.02 0.08 0.27 -0.51 4.01 3.87 2jshA6 ALA 14 H 0.03 -0.09 -1.09 -0.55 8.40 6.71 2jshA6 ALA 14 HA 0.01 0.13 0.56 -0.75 4.34 4.29 2jshA6 ALA 14 HB3 0.02 0.03 -0.01 -0.04 1.41 1.41 2jshA6 GLN 15 H 0.06 0.36 -0.07 -0.55 8.47 8.28 2jshA6 GLN 15 HA 0.15 0.15 0.54 -0.75 4.36 4.43 2jshA6 GLN 15 HB2 0.03 0.21 0.37 -0.04 2.15 2.72 2jshA6 GLN 15 HB3 0.02 -0.37 0.31 -0.04 2.02 1.95 2jshA6 GLN 15 HG2 0.01 -0.02 0.06 -0.04 2.40 2.40 2jshA6 GLN 15 HG3 0.03 0.03 0.08 -0.04 2.39 2.48 2jshA6 GLN 15 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 2jshA6 GLN 15 HE22 0.02 -0.02 -0.03 -0.04 7.69 7.62 2jshA6 TYR 16 H 0.44 0.60 -0.80 -0.55 8.29 7.97 2jshA6 TYR 16 HA 0.01 -0.06 0.31 -0.75 4.56 4.06 2jshA6 TYR 16 HB2 0.01 -0.04 0.03 -0.04 3.06 3.02 2jshA6 TYR 16 HB3 0.01 0.19 0.08 -0.04 2.98 3.22 2jshA6 TYR 16 HD2 0.01 0.07 0.07 -0.04 7.15 7.26 2jshA6 TYR 16 HE2 0.01 -0.01 -0.00 -0.04 6.85 6.80 2jshA6 GLN 17 H 0.01 0.12 0.16 -0.55 8.47 8.22 2jshA6 GLN 17 HA -0.04 -0.03 0.34 -0.75 4.36 3.87 2jshA6 GLN 17 HB2 -0.09 0.02 0.14 -0.04 2.15 2.18 2jshA6 GLN 17 HB3 -0.11 -0.03 -0.07 -0.04 2.02 1.77 2jshA6 GLN 17 HG2 -0.63 0.40 -0.15 -0.04 2.40 1.98 2jshA6 GLN 17 HG3 -0.23 -0.03 0.07 -0.04 2.39 2.17 2jshA6 GLN 17 HE21 -0.19 0.01 -0.03 -0.04 6.97 6.71 2jshA6 GLN 17 HE22 -0.04 -0.02 -0.03 -0.04 7.69 7.55 2jshA6 GLN 18 H -0.06 0.45 -0.84 -0.55 8.47 7.47 2jshA6 GLN 18 HA -0.05 0.19 0.44 -0.75 4.36 4.19 2jshA6 GLN 18 HB2 -0.00 -0.02 -0.17 -0.04 2.15 1.92 2jshA6 GLN 18 HB3 -0.01 -0.23 0.09 -0.04 2.02 1.82 2jshA6 GLN 18 HG2 -0.01 -0.05 0.06 -0.04 2.40 2.36 2jshA6 GLN 18 HG3 0.02 0.05 0.11 -0.04 2.39 2.53 2jshA6 GLN 18 HE21 0.03 -0.01 0.01 -0.04 6.97 6.96 2jshA6 GLN 18 HE22 0.07 0.00 -0.00 -0.04 7.69 7.71 2jshA6 HIS 19 H 0.05 -0.06 -0.72 -0.55 8.41 7.13 2jshA6 HIS 19 HA -0.03 -0.25 0.19 -0.75 4.63 3.79 2jshA6 HIS 19 HB2 -0.02 0.02 0.09 -0.04 3.26 3.31 2jshA6 HIS 19 HB3 -0.04 0.08 -0.13 -0.04 3.20 3.06 2jshA6 HIS 19 HD2 -0.01 -0.03 0.08 -0.04 6.97 6.97 2jshA6 HIS 19 HE1 -0.02 -0.04 -0.01 -0.04 7.75 7.64 2jshA6 GLY 20 H -0.07 -0.27 -0.47 -0.55 8.43 7.08 2jshA6 GLY 20 HA2 -0.21 0.25 0.86 -0.51 4.01 4.40 2jshA6 GLY 20 HA3 -0.15 0.07 0.22 -0.51 4.01 3.64 2jshA6 ARG 21 H -0.03 0.01 0.10 -0.55 8.46 7.98 2jshA6 ARG 21 HA -0.03 0.38 0.79 -0.75 4.34 4.73 2jshA6 ARG 21 HB2 0.00 -0.02 0.27 -0.04 1.90 2.11 2jshA6 ARG 21 HB3 0.00 -0.05 0.11 -0.04 1.80 1.83 2jshA6 ARG 21 HG2 -0.01 -0.24 -0.17 -0.04 1.67 1.22 2jshA6 ARG 21 HG3 -0.02 0.43 0.09 -0.04 1.67 2.13 2jshA6 ARG 21 HD2 -0.00 0.09 -0.00 -0.04 3.22 3.26 2jshA6 ARG 21 HD3 -0.02 -0.01 -0.14 -0.04 3.22 3.01 2jshA6 ALA 22 H 0.01 0.14 0.10 -0.55 8.40 8.11 2jshA6 ALA 22 HA 0.01 0.19 0.44 -0.75 4.34 4.23 2jshA6 ALA 22 HB3 0.02 0.01 0.02 -0.04 1.41 1.42 2jshA6 LEU 23 H -0.01 -0.14 -0.77 -0.55 8.37 6.91 2jshA6 LEU 23 HA 0.01 0.01 -0.16 -0.75 4.35 3.45 2jshA6 LEU 23 HB2 0.01 0.19 -0.61 -0.04 1.64 1.19 2jshA6 LEU 23 HB3 0.02 -0.00 0.05 -0.04 1.64 1.66 2jshA6 LEU 23 HG 0.00 0.02 -0.24 -0.04 1.64 1.38 2jshA6 LEU 23 HD13 -0.01 0.05 -0.21 -0.04 0.93 0.72 2jshA6 LEU 23 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.81