============================================================================= 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 17.078 2.935 0.247 -99.200 -91.000 PHE 5 1.000 9.992 6.655 -3.410 -99.200 -91.000 TYR 16 0.840 -4.386 -2.461 -18.224 -99.200 -91.000 HIS 19 0.900 -5.460 -2.414 -8.750 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jshA24 PHE 1 HA 0.02 -0.03 0.16 -0.75 4.62 4.03 2jshA24 PHE 1 HB2 0.02 0.00 0.05 -0.04 3.15 3.18 2jshA24 PHE 1 HB3 0.02 -0.06 0.02 -0.04 3.06 3.00 2jshA24 PHE 1 HD2 0.03 0.00 -0.02 -0.04 7.28 7.25 2jshA24 PHE 1 HE2 0.03 0.00 -0.01 -0.04 7.38 7.36 2jshA24 PHE 1 HZ 0.02 0.00 -0.01 -0.04 7.32 7.30 2jshA24 ASN 2 H 0.12 0.14 0.06 -0.55 8.53 8.31 2jshA24 ASN 2 HA -0.03 -0.04 0.40 -0.75 4.76 4.34 2jshA24 ASN 2 HB2 -0.01 0.02 -0.01 -0.04 2.88 2.84 2jshA24 ASN 2 HB3 0.04 -0.04 0.11 -0.04 2.79 2.86 2jshA24 ASN 2 HD21 0.01 0.00 0.04 -0.04 7.03 7.04 2jshA24 ASN 2 HD22 -0.02 0.00 0.05 -0.04 7.74 7.73 2jshA24 ALA 3 H -0.09 0.07 0.31 -0.55 8.40 8.14 2jshA24 ALA 3 HA -0.25 0.27 0.86 -0.75 4.34 4.47 2jshA24 ALA 3 HB3 -0.86 -0.01 0.12 -0.04 1.41 0.61 2jshA24 PRO 4 HA -0.08 0.11 0.48 -0.51 4.44 4.43 2jshA24 PRO 4 HB2 -0.09 0.10 0.09 -0.04 2.28 2.34 2jshA24 PRO 4 HB3 -0.10 0.06 0.12 -0.04 2.02 2.06 2jshA24 PRO 4 HG2 -0.18 0.03 0.02 -0.04 2.03 1.86 2jshA24 PRO 4 HG3 -0.14 0.05 0.07 -0.04 2.03 1.97 2jshA24 PRO 4 HD2 -0.50 0.07 0.19 -0.04 3.68 3.39 2jshA24 PRO 4 HD3 -0.24 0.20 0.23 -0.04 3.65 3.79 2jshA24 PHE 5 H -0.43 -0.03 -0.67 -0.55 8.34 6.66 2jshA24 PHE 5 HA -0.04 0.06 0.28 -0.75 4.62 4.16 2jshA24 PHE 5 HB2 -0.06 -0.05 0.04 -0.04 3.15 3.04 2jshA24 PHE 5 HB3 -0.05 0.04 0.05 -0.04 3.06 3.06 2jshA24 PHE 5 HD2 -0.09 0.01 0.03 -0.04 7.28 7.20 2jshA24 PHE 5 HE2 -0.11 0.04 0.02 -0.04 7.38 7.29 2jshA24 PHE 5 HZ -0.07 0.02 0.01 -0.04 7.32 7.24 2jshA24 ASP 6 H 0.17 0.10 -0.11 -0.55 8.40 8.01 2jshA24 ASP 6 HA 0.04 0.33 0.91 -0.75 4.63 5.16 2jshA24 ASP 6 HB2 0.03 -0.02 0.10 -0.04 2.71 2.79 2jshA24 ASP 6 HB3 0.02 -0.07 0.20 -0.04 2.70 2.81 2jshA24 VAL 7 H 0.02 0.45 -0.34 -0.55 8.24 7.82 2jshA24 VAL 7 HA 0.01 0.07 0.94 -0.75 4.13 4.41 2jshA24 VAL 7 HB -0.01 -0.01 -0.03 -0.04 2.12 2.04 2jshA24 VAL 7 HG13 0.02 0.01 -0.04 -0.04 0.97 0.92 2jshA24 VAL 7 HG23 -0.02 -0.00 0.02 -0.04 0.95 0.91 2jshA24 GLY 8 H 0.00 0.13 0.16 -0.55 8.43 8.18 2jshA24 GLY 8 HA2 -0.01 0.04 0.32 -0.51 4.01 3.85 2jshA24 GLY 8 HA3 -0.02 0.30 0.79 -0.51 4.01 4.57 2jshA24 ILE 9 H 0.00 0.23 -0.16 -0.55 8.25 7.77 2jshA24 ILE 9 HA 0.00 0.07 0.34 -0.75 4.18 3.84 2jshA24 ILE 9 HB 0.01 0.13 -0.01 -0.04 1.89 1.98 2jshA24 ILE 9 HG12 0.01 -0.08 0.00 -0.04 1.49 1.38 2jshA24 ILE 9 HG13 0.01 0.08 -0.14 -0.04 1.21 1.13 2jshA24 ILE 9 HG23 0.01 0.00 -0.08 -0.04 0.93 0.82 2jshA24 ILE 9 HD13 0.01 0.02 0.01 -0.04 0.88 0.88 2jshA24 LYS 10 H 0.00 -0.03 -0.63 -0.55 8.42 7.20 2jshA24 LYS 10 HA 0.01 0.11 0.37 -0.75 4.32 4.05 2jshA24 LYS 10 HB2 0.00 0.04 -0.02 -0.04 1.87 1.84 2jshA24 LYS 10 HB3 0.01 0.07 0.05 -0.04 1.79 1.87 2jshA24 LYS 10 HG2 0.00 -0.19 0.04 -0.04 1.46 1.27 2jshA24 LYS 10 HG3 0.00 0.08 0.02 -0.04 1.46 1.52 2jshA24 LYS 10 HD2 0.01 0.06 0.01 -0.04 1.69 1.72 2jshA24 LYS 10 HD3 0.01 0.06 0.02 -0.04 1.68 1.73 2jshA24 LYS 10 HE2 0.01 0.10 -0.06 -0.04 2.99 2.99 2jshA24 LYS 10 HE3 0.01 -0.04 -0.47 -0.04 2.99 2.45 2jshA24 LEU 11 H 0.00 0.37 -0.41 -0.55 8.37 7.79 2jshA24 LEU 11 HA 0.02 0.24 0.85 -0.75 4.35 4.70 2jshA24 LEU 11 HB2 0.00 0.03 0.14 -0.04 1.64 1.78 2jshA24 LEU 11 HB3 0.01 0.04 0.10 -0.04 1.64 1.75 2jshA24 LEU 11 HG 0.00 0.06 -0.06 -0.04 1.64 1.60 2jshA24 LEU 11 HD13 0.01 0.04 -0.40 -0.04 0.93 0.54 2jshA24 LEU 11 HD23 -0.00 0.04 -0.03 -0.04 0.89 0.86 2jshA24 SER 12 H 0.01 0.58 -0.30 -0.55 8.46 8.21 2jshA24 SER 12 HA 0.01 0.05 0.48 -0.75 4.49 4.28 2jshA24 SER 12 HB2 0.01 -0.02 0.14 -0.04 3.95 4.04 2jshA24 SER 12 HB3 0.02 0.20 0.22 -0.04 3.93 4.32 2jshA24 GLY 13 H 0.03 0.21 0.02 -0.55 8.43 8.14 2jshA24 GLY 13 HA2 0.05 0.06 0.32 -0.51 4.01 3.94 2jshA24 GLY 13 HA3 0.04 0.07 0.28 -0.51 4.01 3.88 2jshA24 ALA 14 H 0.05 -0.14 -1.30 -0.55 8.40 6.47 2jshA24 ALA 14 HA 0.10 0.18 0.76 -0.75 4.34 4.63 2jshA24 ALA 14 HB3 0.04 -0.03 -0.03 -0.04 1.41 1.36 2jshA24 GLN 15 H 0.04 0.66 0.25 -0.55 8.47 8.88 2jshA24 GLN 15 HA -0.06 0.05 0.49 -0.75 4.36 4.08 2jshA24 GLN 15 HB2 -0.09 -0.11 0.11 -0.04 2.15 2.02 2jshA24 GLN 15 HB3 -0.02 0.19 0.19 -0.04 2.02 2.34 2jshA24 GLN 15 HG2 0.01 0.19 0.37 -0.04 2.40 2.93 2jshA24 GLN 15 HG3 -0.06 -0.23 -0.26 -0.04 2.39 1.80 2jshA24 GLN 15 HE21 -0.01 0.16 -0.39 -0.04 6.97 6.68 2jshA24 GLN 15 HE22 -0.02 0.03 -0.26 -0.04 7.69 7.40 2jshA24 TYR 16 H 0.09 0.67 0.05 -0.55 8.29 8.55 2jshA24 TYR 16 HA 0.01 -0.10 0.34 -0.75 4.56 4.07 2jshA24 TYR 16 HB2 0.01 -0.06 -0.05 -0.04 3.06 2.93 2jshA24 TYR 16 HB3 0.01 0.10 -0.39 -0.04 2.98 2.66 2jshA24 TYR 16 HD2 0.01 0.11 -0.34 -0.04 7.15 6.89 2jshA24 TYR 16 HE2 0.01 -0.05 -0.02 -0.04 6.85 6.75 2jshA24 GLN 17 H 0.08 0.12 0.06 -0.55 8.47 8.19 2jshA24 GLN 17 HA 0.02 0.14 0.28 -0.75 4.36 4.05 2jshA24 GLN 17 HB2 0.07 -0.01 0.14 -0.04 2.15 2.31 2jshA24 GLN 17 HB3 0.14 -0.03 0.01 -0.04 2.02 2.11 2jshA24 GLN 17 HG2 -0.00 0.43 -0.33 -0.04 2.40 2.46 2jshA24 GLN 17 HG3 0.08 -0.03 0.08 -0.04 2.39 2.47 2jshA24 GLN 17 HE21 0.20 0.01 -0.02 -0.04 6.97 7.12 2jshA24 GLN 17 HE22 0.15 -0.02 -0.03 -0.04 7.69 7.75 2jshA24 GLN 18 H -0.13 -0.13 -0.94 -0.55 8.47 6.71 2jshA24 GLN 18 HA -0.24 0.31 0.37 -0.75 4.36 4.05 2jshA24 GLN 18 HB2 -0.14 -0.16 -0.10 -0.04 2.15 1.71 2jshA24 GLN 18 HB3 -0.14 -0.26 -0.01 -0.04 2.02 1.57 2jshA24 GLN 18 HG2 -0.26 0.39 0.22 -0.04 2.40 2.70 2jshA24 GLN 18 HG3 -0.12 -0.09 0.08 -0.04 2.39 2.22 2jshA24 GLN 18 HE21 -0.27 0.18 0.12 -0.04 6.97 6.96 2jshA24 GLN 18 HE22 -0.08 -0.06 0.06 -0.04 7.69 7.57 2jshA24 HIS 19 H 0.02 0.01 -0.95 -0.55 8.41 6.94 2jshA24 HIS 19 HA -0.04 -0.33 0.18 -0.75 4.63 3.69 2jshA24 HIS 19 HB2 -0.03 -0.05 0.11 -0.04 3.26 3.25 2jshA24 HIS 19 HB3 -0.04 0.17 -0.11 -0.04 3.20 3.17 2jshA24 HIS 19 HD2 -0.02 -0.06 0.11 -0.04 6.97 6.96 2jshA24 HIS 19 HE1 -0.04 -0.04 0.00 -0.04 7.75 7.63 2jshA24 GLY 20 H -0.13 -0.36 -0.52 -0.55 8.43 6.88 2jshA24 GLY 20 HA2 -0.22 0.22 0.72 -0.51 4.01 4.23 2jshA24 GLY 20 HA3 -0.24 0.11 0.17 -0.51 4.01 3.54 2jshA24 ARG 21 H -0.09 -0.11 -0.00 -0.55 8.46 7.71 2jshA24 ARG 21 HA -0.05 0.37 0.78 -0.75 4.34 4.68 2jshA24 ARG 21 HB2 -0.05 -0.09 0.08 -0.04 1.90 1.80 2jshA24 ARG 21 HB3 -0.03 -0.01 -0.16 -0.04 1.80 1.56 2jshA24 ARG 21 HG2 -0.03 0.09 -0.03 -0.04 1.67 1.67 2jshA24 ARG 21 HG3 -0.03 0.31 0.07 -0.04 1.67 1.98 2jshA24 ARG 21 HD2 -0.04 -0.02 0.00 -0.04 3.22 3.12 2jshA24 ARG 21 HD3 -0.06 0.13 -0.21 -0.04 3.22 3.04 2jshA24 ALA 22 H -0.03 -0.04 0.04 -0.55 8.40 7.82 2jshA24 ALA 22 HA -0.00 0.30 0.64 -0.75 4.34 4.53 2jshA24 ALA 22 HB3 0.01 -0.01 0.05 -0.04 1.41 1.41 2jshA24 LEU 23 H -0.03 -0.25 -0.54 -0.55 8.37 7.00 2jshA24 LEU 23 HA -0.00 0.05 -0.14 -0.75 4.35 3.49 2jshA24 LEU 23 HB2 0.01 0.25 0.16 -0.04 1.64 2.01 2jshA24 LEU 23 HB3 0.01 0.02 -0.05 -0.04 1.64 1.58 2jshA24 LEU 23 HG -0.02 -0.01 -0.72 -0.04 1.64 0.85 2jshA24 LEU 23 HD13 0.00 0.02 -0.17 -0.04 0.93 0.74 2jshA24 LEU 23 HD23 -0.02 0.01 -0.17 -0.04 0.89 0.67