============================================================================= 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 13.175 -17.463 -3.227 -99.200 -91.000 PHE 5 1.000 7.723 -8.111 -1.731 -99.200 -91.000 TYR 16 0.840 -3.152 -2.794 -18.826 -99.200 -91.000 HIS 19 0.900 -5.522 -2.704 -8.692 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jshA17 PHE 1 HA 0.03 -0.04 0.21 -0.75 4.62 4.07 2jshA17 PHE 1 HB2 0.01 -0.01 0.07 -0.04 3.15 3.17 2jshA17 PHE 1 HB3 -0.01 -0.09 0.05 -0.04 3.06 2.97 2jshA17 PHE 1 HD2 0.00 -0.01 -0.15 -0.04 7.28 7.08 2jshA17 PHE 1 HE2 0.00 -0.00 -0.03 -0.04 7.38 7.31 2jshA17 PHE 1 HZ 0.00 -0.00 -0.02 -0.04 7.32 7.27 2jshA17 ASN 2 H 0.16 0.07 0.08 -0.55 8.53 8.30 2jshA17 ASN 2 HA 0.07 -0.01 0.30 -0.75 4.76 4.37 2jshA17 ASN 2 HB2 -0.12 -0.03 -0.02 -0.04 2.88 2.67 2jshA17 ASN 2 HB3 -0.02 -0.01 0.10 -0.04 2.79 2.83 2jshA17 ASN 2 HD21 -0.06 0.02 -0.12 -0.04 7.03 6.82 2jshA17 ASN 2 HD22 0.03 0.03 -0.02 -0.04 7.74 7.74 2jshA17 ALA 3 H -0.15 0.10 0.03 -0.55 8.40 7.83 2jshA17 ALA 3 HA -1.23 0.23 0.89 -0.75 4.34 3.47 2jshA17 ALA 3 HB3 -0.03 0.01 0.12 -0.04 1.41 1.47 2jshA17 PRO 4 HA -0.19 0.12 0.42 -0.51 4.44 4.27 2jshA17 PRO 4 HB2 -0.12 0.06 0.07 -0.04 2.28 2.25 2jshA17 PRO 4 HB3 -0.14 0.01 0.07 -0.04 2.02 1.93 2jshA17 PRO 4 HG2 -0.20 0.06 -0.06 -0.04 2.03 1.79 2jshA17 PRO 4 HG3 -0.17 0.03 -0.04 -0.04 2.03 1.82 2jshA17 PRO 4 HD2 -1.27 0.18 -0.08 -0.04 3.68 2.47 2jshA17 PRO 4 HD3 -0.42 0.01 -0.58 -0.04 3.65 2.61 2jshA17 PHE 5 H -1.02 -0.02 -0.78 -0.55 8.34 5.98 2jshA17 PHE 5 HA -0.02 0.18 0.32 -0.75 4.62 4.34 2jshA17 PHE 5 HB2 -0.01 -0.10 0.13 -0.04 3.15 3.13 2jshA17 PHE 5 HB3 -0.02 0.06 0.15 -0.04 3.06 3.22 2jshA17 PHE 5 HD2 -0.01 0.00 -0.02 -0.04 7.28 7.21 2jshA17 PHE 5 HE2 -0.01 0.05 0.02 -0.04 7.38 7.40 2jshA17 PHE 5 HZ -0.01 0.11 0.03 -0.04 7.32 7.41 2jshA17 ASP 6 H 0.21 0.18 0.11 -0.55 8.40 8.34 2jshA17 ASP 6 HA 0.05 0.15 0.32 -0.75 4.63 4.39 2jshA17 ASP 6 HB2 0.04 0.03 0.04 -0.04 2.71 2.77 2jshA17 ASP 6 HB3 0.04 0.05 0.12 -0.04 2.70 2.87 2jshA17 VAL 7 H 0.09 0.01 -0.75 -0.55 8.24 7.04 2jshA17 VAL 7 HA 0.02 0.08 0.53 -0.75 4.13 4.00 2jshA17 VAL 7 HB -0.01 0.24 0.07 -0.04 2.12 2.39 2jshA17 VAL 7 HG13 -0.01 -0.01 0.12 -0.04 0.97 1.03 2jshA17 VAL 7 HG23 0.06 -0.01 -0.01 -0.04 0.95 0.94 2jshA17 GLY 8 H 0.00 0.72 -0.68 -0.55 8.43 7.92 2jshA17 GLY 8 HA2 -0.04 0.06 0.78 -0.51 4.01 4.30 2jshA17 GLY 8 HA3 -0.05 0.24 0.33 -0.51 4.01 4.02 2jshA17 ILE 9 H -0.01 0.19 -0.38 -0.55 8.25 7.51 2jshA17 ILE 9 HA -0.02 0.14 0.87 -0.75 4.18 4.42 2jshA17 ILE 9 HB 0.00 0.25 0.02 -0.04 1.89 2.12 2jshA17 ILE 9 HG12 -0.00 -0.01 0.03 -0.04 1.49 1.46 2jshA17 ILE 9 HG13 -0.01 -0.03 0.07 -0.04 1.21 1.20 2jshA17 ILE 9 HG23 0.00 -0.03 -0.02 -0.04 0.93 0.83 2jshA17 ILE 9 HD13 0.00 0.04 -0.06 -0.04 0.88 0.82 2jshA17 LYS 10 H -0.01 0.19 -0.03 -0.55 8.42 8.02 2jshA17 LYS 10 HA -0.00 0.08 0.35 -0.75 4.32 4.00 2jshA17 LYS 10 HB2 -0.01 0.01 0.02 -0.04 1.87 1.85 2jshA17 LYS 10 HB3 -0.00 0.03 0.08 -0.04 1.79 1.86 2jshA17 LYS 10 HG2 -0.00 0.01 0.08 -0.04 1.46 1.50 2jshA17 LYS 10 HG3 -0.01 -0.11 0.09 -0.04 1.46 1.40 2jshA17 LYS 10 HD2 -0.01 -0.05 0.06 -0.04 1.69 1.64 2jshA17 LYS 10 HD3 -0.01 0.11 0.14 -0.04 1.68 1.88 2jshA17 LYS 10 HE2 -0.02 -0.22 0.21 -0.04 2.99 2.92 2jshA17 LYS 10 HE3 -0.02 -0.10 0.02 -0.04 2.99 2.85 2jshA17 LEU 11 H -0.02 0.05 -0.78 -0.55 8.37 7.07 2jshA17 LEU 11 HA 0.00 0.21 0.73 -0.75 4.35 4.54 2jshA17 LEU 11 HB2 -0.02 0.03 0.04 -0.04 1.64 1.65 2jshA17 LEU 11 HB3 0.00 -0.02 0.12 -0.04 1.64 1.70 2jshA17 LEU 11 HG -0.00 0.03 -0.09 -0.04 1.64 1.54 2jshA17 LEU 11 HD13 0.00 0.02 -0.01 -0.04 0.93 0.90 2jshA17 LEU 11 HD23 -0.01 0.01 -0.29 -0.04 0.89 0.56 2jshA17 SER 12 H -0.01 0.79 -0.07 -0.55 8.46 8.63 2jshA17 SER 12 HA -0.03 0.09 0.46 -0.75 4.49 4.25 2jshA17 SER 12 HB2 -0.01 0.08 0.12 -0.04 3.95 4.10 2jshA17 SER 12 HB3 -0.00 0.16 0.21 -0.04 3.93 4.25 2jshA17 GLY 13 H 0.01 0.23 0.02 -0.55 8.43 8.14 2jshA17 GLY 13 HA2 0.03 0.02 0.32 -0.51 4.01 3.87 2jshA17 GLY 13 HA3 0.02 0.09 0.27 -0.51 4.01 3.89 2jshA17 ALA 14 H 0.02 -0.08 -1.21 -0.55 8.40 6.57 2jshA17 ALA 14 HA 0.08 0.13 0.59 -0.75 4.34 4.38 2jshA17 ALA 14 HB3 0.03 -0.02 -0.00 -0.04 1.41 1.38 2jshA17 GLN 15 H -0.03 0.83 0.25 -0.55 8.47 8.96 2jshA17 GLN 15 HA -0.26 -0.01 0.37 -0.75 4.36 3.70 2jshA17 GLN 15 HB2 -0.11 -0.13 0.19 -0.04 2.15 2.05 2jshA17 GLN 15 HB3 -0.23 -0.02 0.12 -0.04 2.02 1.86 2jshA17 GLN 15 HG2 -0.07 0.09 0.18 -0.04 2.40 2.56 2jshA17 GLN 15 HG3 -0.06 -0.14 -0.05 -0.04 2.39 2.09 2jshA17 GLN 15 HE21 -0.05 -0.07 -0.05 -0.04 6.97 6.76 2jshA17 GLN 15 HE22 -0.05 0.00 -0.00 -0.04 7.69 7.59 2jshA17 TYR 16 H 0.03 0.12 -0.94 -0.55 8.29 6.95 2jshA17 TYR 16 HA 0.01 -0.08 0.30 -0.75 4.56 4.04 2jshA17 TYR 16 HB2 0.01 -0.11 0.04 -0.04 3.06 2.96 2jshA17 TYR 16 HB3 0.01 0.22 -0.05 -0.04 2.98 3.12 2jshA17 TYR 16 HD2 0.01 0.03 -0.31 -0.04 7.15 6.84 2jshA17 TYR 16 HE2 0.01 -0.08 -0.02 -0.04 6.85 6.71 2jshA17 GLN 17 H 0.14 0.14 0.09 -0.55 8.47 8.30 2jshA17 GLN 17 HA 0.09 -0.07 0.31 -0.75 4.36 3.94 2jshA17 GLN 17 HB2 0.10 -0.00 0.15 -0.04 2.15 2.36 2jshA17 GLN 17 HB3 0.17 0.00 0.03 -0.04 2.02 2.18 2jshA17 GLN 17 HG2 0.34 0.40 -0.23 -0.04 2.40 2.86 2jshA17 GLN 17 HG3 0.14 -0.03 0.12 -0.04 2.39 2.57 2jshA17 GLN 17 HE21 0.06 -0.01 -0.02 -0.04 6.97 6.95 2jshA17 GLN 17 HE22 0.11 -0.01 -0.00 -0.04 7.69 7.76 2jshA17 GLN 18 H -0.01 -0.12 -0.90 -0.55 8.47 6.89 2jshA17 GLN 18 HA -0.05 0.32 0.39 -0.75 4.36 4.27 2jshA17 GLN 18 HB2 -0.15 0.10 -0.13 -0.04 2.15 1.94 2jshA17 GLN 18 HB3 -0.06 -0.56 0.03 -0.04 2.02 1.40 2jshA17 GLN 18 HG2 -0.10 0.01 0.07 -0.04 2.40 2.34 2jshA17 GLN 18 HG3 -0.06 -0.01 0.10 -0.04 2.39 2.37 2jshA17 GLN 18 HE21 -0.04 -0.04 0.04 -0.04 6.97 6.89 2jshA17 GLN 18 HE22 -0.06 0.02 0.04 -0.04 7.69 7.65 2jshA17 HIS 19 H 0.11 -0.06 -0.84 -0.55 8.41 7.07 2jshA17 HIS 19 HA 0.00 -0.10 0.16 -0.75 4.63 3.94 2jshA17 HIS 19 HB2 0.01 -0.01 0.08 -0.04 3.26 3.30 2jshA17 HIS 19 HB3 0.01 0.11 -0.10 -0.04 3.20 3.17 2jshA17 HIS 19 HD2 0.00 -0.04 0.07 -0.04 6.97 6.96 2jshA17 HIS 19 HE1 -0.01 -0.03 -0.02 -0.04 7.75 7.65 2jshA17 GLY 20 H -0.06 -0.43 -0.62 -0.55 8.43 6.78 2jshA17 GLY 20 HA2 -0.16 0.13 0.47 -0.51 4.01 3.94 2jshA17 GLY 20 HA3 -0.19 0.18 0.24 -0.51 4.01 3.73 2jshA17 ARG 21 H -0.06 -0.03 -0.04 -0.55 8.46 7.78 2jshA17 ARG 21 HA -0.03 0.33 0.70 -0.75 4.34 4.59 2jshA17 ARG 21 HB2 -0.05 -0.05 0.19 -0.04 1.90 1.95 2jshA17 ARG 21 HB3 -0.02 -0.12 0.10 -0.04 1.80 1.71 2jshA17 ARG 21 HG2 -0.03 -0.23 0.14 -0.04 1.67 1.50 2jshA17 ARG 21 HG3 -0.03 0.16 0.14 -0.04 1.67 1.90 2jshA17 ARG 21 HD2 -0.06 -0.07 0.03 -0.04 3.22 3.08 2jshA17 ARG 21 HD3 -0.05 0.20 0.09 -0.04 3.22 3.42 2jshA17 ALA 22 H -0.01 0.03 0.00 -0.55 8.40 7.88 2jshA17 ALA 22 HA 0.00 0.23 0.48 -0.75 4.34 4.30 2jshA17 ALA 22 HB3 0.02 0.02 -0.04 -0.04 1.41 1.36 2jshA17 LEU 23 H -0.01 -0.18 -0.75 -0.55 8.37 6.88 2jshA17 LEU 23 HA 0.01 -0.00 -0.14 -0.75 4.35 3.46 2jshA17 LEU 23 HB2 0.00 0.15 -0.42 -0.04 1.64 1.33 2jshA17 LEU 23 HB3 0.01 0.03 -0.08 -0.04 1.64 1.55 2jshA17 LEU 23 HG -0.01 0.15 -0.46 -0.04 1.64 1.27 2jshA17 LEU 23 HD13 -0.01 0.00 -0.11 -0.04 0.93 0.77 2jshA17 LEU 23 HD23 -0.04 -0.05 -0.25 -0.04 0.89 0.51