============================================================================= 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 5.317 -4.901 6.228 -99.200 -91.000 PHE 5 1.000 10.464 -3.363 -0.429 -99.200 -91.000 TYR 16 0.840 -3.755 -2.667 -19.155 -99.200 -91.000 HIS 19 0.900 -5.607 -1.940 -8.468 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jshA4 PHE 1 HA 0.19 -0.04 0.14 -0.75 4.62 4.15 2jshA4 PHE 1 HB2 0.06 -0.00 0.03 -0.04 3.15 3.20 2jshA4 PHE 1 HB3 0.05 -0.06 0.00 -0.04 3.06 3.01 2jshA4 PHE 1 HD2 0.04 -0.01 -0.08 -0.04 7.28 7.19 2jshA4 PHE 1 HE2 0.02 -0.00 -0.02 -0.04 7.38 7.33 2jshA4 PHE 1 HZ 0.02 -0.00 -0.02 -0.04 7.32 7.28 2jshA4 ASN 2 H 0.22 0.13 0.01 -0.55 8.53 8.34 2jshA4 ASN 2 HA -0.02 -0.07 0.31 -0.75 4.76 4.24 2jshA4 ASN 2 HB2 -0.14 0.06 -0.12 -0.04 2.88 2.63 2jshA4 ASN 2 HB3 -0.01 -0.02 0.08 -0.04 2.79 2.80 2jshA4 ASN 2 HD21 -0.05 -0.03 -0.20 -0.04 7.03 6.71 2jshA4 ASN 2 HD22 0.21 -0.03 -0.07 -0.04 7.74 7.80 2jshA4 ALA 3 H -0.25 0.03 0.18 -0.55 8.40 7.82 2jshA4 ALA 3 HA -0.69 0.07 0.37 -0.75 4.34 3.34 2jshA4 ALA 3 HB3 -0.21 -0.02 0.10 -0.04 1.41 1.24 2jshA4 PRO 4 HA -0.27 0.00 0.44 -0.51 4.44 4.10 2jshA4 PRO 4 HB2 -0.12 0.07 0.16 -0.04 2.28 2.34 2jshA4 PRO 4 HB3 -0.13 -0.01 0.05 -0.04 2.02 1.88 2jshA4 PRO 4 HG2 -0.13 0.06 0.04 -0.04 2.03 1.96 2jshA4 PRO 4 HG3 -0.13 0.01 0.04 -0.04 2.03 1.91 2jshA4 PRO 4 HD2 -0.26 -0.05 -0.28 -0.04 3.68 3.05 2jshA4 PRO 4 HD3 -0.23 0.04 0.09 -0.04 3.65 3.51 2jshA4 PHE 5 H -0.45 0.32 0.19 -0.55 8.34 7.84 2jshA4 PHE 5 HA -0.00 0.24 0.46 -0.75 4.62 4.57 2jshA4 PHE 5 HB2 -0.01 -0.21 0.22 -0.04 3.15 3.11 2jshA4 PHE 5 HB3 -0.00 -0.00 0.18 -0.04 3.06 3.19 2jshA4 PHE 5 HD2 -0.01 -0.15 -0.00 -0.04 7.28 7.08 2jshA4 PHE 5 HE2 -0.06 -0.07 -0.19 -0.04 7.38 7.03 2jshA4 PHE 5 HZ -0.10 -0.09 -0.04 -0.04 7.32 7.04 2jshA4 ASP 6 H 0.21 0.21 0.13 -0.55 8.40 8.41 2jshA4 ASP 6 HA 0.06 0.16 0.32 -0.75 4.63 4.41 2jshA4 ASP 6 HB2 0.06 -0.01 0.13 -0.04 2.71 2.85 2jshA4 ASP 6 HB3 0.04 0.01 -0.03 -0.04 2.70 2.68 2jshA4 VAL 7 H 0.14 0.05 -0.59 -0.55 8.24 7.29 2jshA4 VAL 7 HA 0.04 0.12 0.53 -0.75 4.13 4.06 2jshA4 VAL 7 HB 0.12 0.01 0.02 -0.04 2.12 2.23 2jshA4 VAL 7 HG13 0.03 0.00 0.05 -0.04 0.97 1.01 2jshA4 VAL 7 HG23 0.06 0.02 -0.01 -0.04 0.95 0.97 2jshA4 GLY 8 H 0.03 0.76 -0.71 -0.55 8.43 7.96 2jshA4 GLY 8 HA2 -0.02 0.07 0.68 -0.51 4.01 4.24 2jshA4 GLY 8 HA3 -0.04 0.20 0.21 -0.51 4.01 3.87 2jshA4 ILE 9 H 0.01 0.19 -0.50 -0.55 8.25 7.41 2jshA4 ILE 9 HA 0.00 0.19 0.82 -0.75 4.18 4.44 2jshA4 ILE 9 HB 0.02 0.26 0.01 -0.04 1.89 2.13 2jshA4 ILE 9 HG12 0.01 -0.05 -0.02 -0.04 1.49 1.39 2jshA4 ILE 9 HG13 0.01 -0.02 -0.01 -0.04 1.21 1.15 2jshA4 ILE 9 HG23 0.01 -0.03 -0.07 -0.04 0.93 0.80 2jshA4 ILE 9 HD13 0.02 0.04 -0.11 -0.04 0.88 0.78 2jshA4 LYS 10 H 0.00 0.21 -0.10 -0.55 8.42 7.98 2jshA4 LYS 10 HA 0.01 0.07 0.34 -0.75 4.32 3.99 2jshA4 LYS 10 HB2 -0.00 0.02 0.00 -0.04 1.87 1.85 2jshA4 LYS 10 HB3 0.00 0.02 0.08 -0.04 1.79 1.85 2jshA4 LYS 10 HG2 0.01 -0.00 0.07 -0.04 1.46 1.49 2jshA4 LYS 10 HG3 0.01 -0.11 0.08 -0.04 1.46 1.39 2jshA4 LYS 10 HD2 -0.00 -0.05 0.05 -0.04 1.69 1.65 2jshA4 LYS 10 HD3 0.00 0.17 0.16 -0.04 1.68 1.97 2jshA4 LYS 10 HE2 -0.01 0.14 0.22 -0.04 2.99 3.29 2jshA4 LYS 10 HE3 -0.01 -0.26 0.03 -0.04 2.99 2.72 2jshA4 LEU 11 H 0.00 0.08 -0.81 -0.55 8.37 7.09 2jshA4 LEU 11 HA 0.01 0.20 0.81 -0.75 4.35 4.62 2jshA4 LEU 11 HB2 0.00 0.04 0.03 -0.04 1.64 1.68 2jshA4 LEU 11 HB3 0.02 -0.02 0.10 -0.04 1.64 1.69 2jshA4 LEU 11 HG 0.01 0.03 -0.08 -0.04 1.64 1.55 2jshA4 LEU 11 HD13 0.01 0.08 -0.05 -0.04 0.93 0.93 2jshA4 LEU 11 HD23 -0.00 0.01 -0.29 -0.04 0.89 0.57 2jshA4 SER 12 H 0.01 0.67 -0.10 -0.55 8.46 8.49 2jshA4 SER 12 HA 0.01 0.09 0.63 -0.75 4.49 4.46 2jshA4 SER 12 HB2 0.01 0.04 0.12 -0.04 3.95 4.08 2jshA4 SER 12 HB3 0.01 0.19 0.23 -0.04 3.93 4.33 2jshA4 GLY 13 H 0.02 0.21 0.06 -0.55 8.43 8.17 2jshA4 GLY 13 HA2 0.04 0.06 0.27 -0.51 4.01 3.87 2jshA4 GLY 13 HA3 0.03 0.07 0.27 -0.51 4.01 3.86 2jshA4 ALA 14 H 0.04 -0.09 -1.08 -0.55 8.40 6.72 2jshA4 ALA 14 HA 0.08 0.14 0.60 -0.75 4.34 4.40 2jshA4 ALA 14 HB3 0.05 0.00 -0.04 -0.04 1.41 1.37 2jshA4 GLN 15 H 0.04 0.29 -0.13 -0.55 8.47 8.13 2jshA4 GLN 15 HA 0.02 0.10 0.46 -0.75 4.36 4.19 2jshA4 GLN 15 HB2 0.00 0.31 0.42 -0.04 2.15 2.85 2jshA4 GLN 15 HB3 -0.03 -0.36 0.35 -0.04 2.02 1.94 2jshA4 GLN 15 HG2 -0.05 -0.10 0.09 -0.04 2.40 2.30 2jshA4 GLN 15 HG3 -0.04 0.06 0.09 -0.04 2.39 2.46 2jshA4 GLN 15 HE21 0.02 -0.12 0.04 -0.04 6.97 6.86 2jshA4 GLN 15 HE22 0.00 -0.12 0.05 -0.04 7.69 7.58 2jshA4 TYR 16 H 0.36 0.96 -0.01 -0.55 8.29 9.04 2jshA4 TYR 16 HA 0.01 -0.03 0.34 -0.75 4.56 4.13 2jshA4 TYR 16 HB2 0.01 -0.04 0.04 -0.04 3.06 3.04 2jshA4 TYR 16 HB3 0.01 0.15 0.12 -0.04 2.98 3.22 2jshA4 TYR 16 HD2 0.01 0.19 0.05 -0.04 7.15 7.36 2jshA4 TYR 16 HE2 0.01 -0.01 -0.00 -0.04 6.85 6.81 2jshA4 GLN 17 H 0.05 0.14 0.19 -0.55 8.47 8.30 2jshA4 GLN 17 HA 0.00 -0.03 0.36 -0.75 4.36 3.93 2jshA4 GLN 17 HB2 -0.00 0.01 0.16 -0.04 2.15 2.28 2jshA4 GLN 17 HB3 0.07 -0.02 -0.01 -0.04 2.02 2.02 2jshA4 GLN 17 HG2 -0.18 0.05 -0.53 -0.04 2.40 1.71 2jshA4 GLN 17 HG3 -0.25 0.07 -0.09 -0.04 2.39 2.07 2jshA4 GLN 17 HE21 0.15 -0.04 -0.06 -0.04 6.97 6.98 2jshA4 GLN 17 HE22 0.10 -0.00 -0.02 -0.04 7.69 7.72 2jshA4 GLN 18 H -0.11 0.39 -0.98 -0.55 8.47 7.23 2jshA4 GLN 18 HA -0.11 0.18 0.37 -0.75 4.36 4.04 2jshA4 GLN 18 HB2 -0.15 -0.05 -0.20 -0.04 2.15 1.71 2jshA4 GLN 18 HB3 -0.08 -0.23 0.03 -0.04 2.02 1.70 2jshA4 GLN 18 HG2 -0.07 -0.04 0.04 -0.04 2.40 2.29 2jshA4 GLN 18 HG3 -0.07 0.05 0.10 -0.04 2.39 2.43 2jshA4 GLN 18 HE21 -0.05 -0.01 0.01 -0.04 6.97 6.88 2jshA4 GLN 18 HE22 -0.05 -0.00 -0.00 -0.04 7.69 7.59 2jshA4 HIS 19 H 0.05 -0.05 -0.77 -0.55 8.41 7.09 2jshA4 HIS 19 HA -0.03 -0.17 0.18 -0.75 4.63 3.86 2jshA4 HIS 19 HB2 -0.02 -0.02 0.08 -0.04 3.26 3.27 2jshA4 HIS 19 HB3 -0.04 0.08 -0.12 -0.04 3.20 3.08 2jshA4 HIS 19 HD2 -0.02 -0.03 0.08 -0.04 6.97 6.95 2jshA4 HIS 19 HE1 -0.03 -0.04 -0.01 -0.04 7.75 7.62 2jshA4 GLY 20 H -0.08 -0.24 -0.45 -0.55 8.43 7.11 2jshA4 GLY 20 HA2 -0.22 0.24 0.82 -0.51 4.01 4.34 2jshA4 GLY 20 HA3 -0.17 0.07 0.22 -0.51 4.01 3.63 2jshA4 ARG 21 H -0.05 0.04 0.09 -0.55 8.46 7.98 2jshA4 ARG 21 HA -0.03 0.32 0.63 -0.75 4.34 4.51 2jshA4 ARG 21 HB2 -0.02 0.01 0.30 -0.04 1.90 2.15 2jshA4 ARG 21 HB3 -0.00 -0.05 0.14 -0.04 1.80 1.84 2jshA4 ARG 21 HG2 -0.00 -0.23 -0.05 -0.04 1.67 1.35 2jshA4 ARG 21 HG3 -0.02 0.35 0.15 -0.04 1.67 2.11 2jshA4 ARG 21 HD2 -0.01 0.24 -0.06 -0.04 3.22 3.34 2jshA4 ARG 21 HD3 -0.02 -0.01 -0.12 -0.04 3.22 3.03 2jshA4 ALA 22 H -0.00 0.14 0.10 -0.55 8.40 8.09 2jshA4 ALA 22 HA 0.01 0.17 0.42 -0.75 4.34 4.18 2jshA4 ALA 22 HB3 0.02 0.00 0.02 -0.04 1.41 1.41 2jshA4 LEU 23 H -0.01 -0.18 -0.86 -0.55 8.37 6.77 2jshA4 LEU 23 HA 0.01 -0.11 -0.13 -0.75 4.35 3.38 2jshA4 LEU 23 HB2 0.01 0.03 -0.15 -0.04 1.64 1.49 2jshA4 LEU 23 HB3 -0.01 0.19 -0.42 -0.04 1.64 1.35 2jshA4 LEU 23 HG 0.01 0.27 -0.28 -0.04 1.64 1.60 2jshA4 LEU 23 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.86 2jshA4 LEU 23 HD23 0.01 0.02 -0.14 -0.04 0.89 0.73