============================================================================= 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 7.598 -12.183 -1.326 -99.200 -91.000 PHE 5 1.000 10.402 -0.385 0.859 -99.200 -91.000 TYR 16 0.840 -3.165 -2.799 -18.825 -99.200 -91.000 HIS 19 0.900 -5.497 -2.808 -8.778 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jshA23 PHE 1 HA -0.03 -0.02 0.13 -0.75 4.62 3.95 2jshA23 PHE 1 HB2 -0.02 -0.00 0.03 -0.04 3.15 3.12 2jshA23 PHE 1 HB3 -0.03 0.01 -0.09 -0.04 3.06 2.91 2jshA23 PHE 1 HD2 -0.03 -0.00 -0.02 -0.04 7.28 7.19 2jshA23 PHE 1 HE2 -0.02 0.01 0.00 -0.04 7.38 7.33 2jshA23 PHE 1 HZ -0.02 0.01 0.00 -0.04 7.32 7.27 2jshA23 ASN 2 H 0.07 0.26 0.00 -0.55 8.53 8.32 2jshA23 ASN 2 HA -0.02 0.18 0.77 -0.75 4.76 4.93 2jshA23 ASN 2 HB2 -0.02 -0.01 0.24 -0.04 2.88 3.05 2jshA23 ASN 2 HB3 0.03 0.01 0.08 -0.04 2.79 2.87 2jshA23 ASN 2 HD21 0.05 -0.00 0.02 -0.04 7.03 7.05 2jshA23 ASN 2 HD22 0.04 -0.02 0.09 -0.04 7.74 7.82 2jshA23 ALA 3 H -0.19 0.30 -0.67 -0.55 8.40 7.29 2jshA23 ALA 3 HA -0.76 0.14 0.66 -0.75 4.34 3.63 2jshA23 ALA 3 HB3 0.11 0.00 -0.02 -0.04 1.41 1.47 2jshA23 PRO 4 HA -0.19 0.15 0.42 -0.51 4.44 4.32 2jshA23 PRO 4 HB2 -0.16 0.09 0.03 -0.04 2.28 2.20 2jshA23 PRO 4 HB3 -0.19 0.03 0.08 -0.04 2.02 1.89 2jshA23 PRO 4 HG2 -0.25 0.04 -0.03 -0.04 2.03 1.75 2jshA23 PRO 4 HG3 -0.18 0.06 0.03 -0.04 2.03 1.90 2jshA23 PRO 4 HD2 -0.71 0.12 -0.07 -0.04 3.68 2.98 2jshA23 PRO 4 HD3 -0.31 0.03 -0.11 -0.04 3.65 3.22 2jshA23 PHE 5 H -0.69 -0.05 -0.69 -0.55 8.34 6.36 2jshA23 PHE 5 HA -0.03 0.05 0.25 -0.75 4.62 4.13 2jshA23 PHE 5 HB2 -0.03 -0.21 0.09 -0.04 3.15 2.96 2jshA23 PHE 5 HB3 -0.02 0.03 0.02 -0.04 3.06 3.05 2jshA23 PHE 5 HD2 -0.02 0.02 0.02 -0.04 7.28 7.26 2jshA23 PHE 5 HE2 -0.01 0.02 0.05 -0.04 7.38 7.40 2jshA23 PHE 5 HZ -0.01 0.03 0.05 -0.04 7.32 7.35 2jshA23 ASP 6 H 0.19 -0.02 -0.04 -0.55 8.40 7.98 2jshA23 ASP 6 HA 0.04 0.21 0.69 -0.75 4.63 4.82 2jshA23 ASP 6 HB2 0.06 -0.05 0.11 -0.04 2.71 2.78 2jshA23 ASP 6 HB3 0.02 -0.05 -0.10 -0.04 2.70 2.53 2jshA23 VAL 7 H 0.03 0.01 -0.01 -0.55 8.24 7.72 2jshA23 VAL 7 HA -0.03 -0.14 0.35 -0.75 4.13 3.56 2jshA23 VAL 7 HB -0.08 -0.03 0.04 -0.04 2.12 2.01 2jshA23 VAL 7 HG13 -0.00 0.01 0.09 -0.04 0.97 1.02 2jshA23 VAL 7 HG23 -0.12 -0.02 -0.03 -0.04 0.95 0.74 2jshA23 GLY 8 H -0.04 -0.14 0.25 -0.55 8.43 7.96 2jshA23 GLY 8 HA2 -0.06 -0.06 0.34 -0.51 4.01 3.72 2jshA23 GLY 8 HA3 -0.07 0.31 0.86 -0.51 4.01 4.60 2jshA23 ILE 9 H -0.03 -0.06 0.20 -0.55 8.25 7.81 2jshA23 ILE 9 HA -0.03 0.18 0.90 -0.75 4.18 4.47 2jshA23 ILE 9 HB -0.01 0.23 -0.00 -0.04 1.89 2.06 2jshA23 ILE 9 HG12 -0.01 -0.15 0.05 -0.04 1.49 1.34 2jshA23 ILE 9 HG13 -0.03 0.10 0.04 -0.04 1.21 1.29 2jshA23 ILE 9 HG23 -0.01 -0.05 -0.01 -0.04 0.93 0.83 2jshA23 ILE 9 HD13 -0.01 0.11 0.02 -0.04 0.88 0.97 2jshA23 LYS 10 H -0.03 0.05 0.07 -0.55 8.42 7.96 2jshA23 LYS 10 HA -0.01 0.08 0.36 -0.75 4.32 3.99 2jshA23 LYS 10 HB2 -0.02 0.03 0.01 -0.04 1.87 1.85 2jshA23 LYS 10 HB3 -0.01 0.07 0.07 -0.04 1.79 1.88 2jshA23 LYS 10 HG2 -0.02 0.08 0.07 -0.04 1.46 1.55 2jshA23 LYS 10 HG3 -0.02 -0.17 0.17 -0.04 1.46 1.39 2jshA23 LYS 10 HD2 -0.02 0.08 0.01 -0.04 1.69 1.72 2jshA23 LYS 10 HD3 -0.03 0.03 0.05 -0.04 1.68 1.69 2jshA23 LYS 10 HE2 -0.04 -0.29 0.02 -0.04 2.99 2.64 2jshA23 LYS 10 HE3 -0.03 -0.01 -0.08 -0.04 2.99 2.83 2jshA23 LEU 11 H -0.02 0.02 -0.79 -0.55 8.37 7.03 2jshA23 LEU 11 HA -0.00 0.19 0.65 -0.75 4.35 4.43 2jshA23 LEU 11 HB2 -0.00 -0.07 0.17 -0.04 1.64 1.69 2jshA23 LEU 11 HB3 0.00 0.14 0.03 -0.04 1.64 1.77 2jshA23 LEU 11 HG -0.01 0.07 -0.06 -0.04 1.64 1.60 2jshA23 LEU 11 HD13 -0.01 0.06 -0.33 -0.04 0.93 0.61 2jshA23 LEU 11 HD23 -0.03 -0.01 -0.15 -0.04 0.89 0.66 2jshA23 SER 12 H -0.01 0.68 0.05 -0.55 8.46 8.63 2jshA23 SER 12 HA -0.04 0.09 0.47 -0.75 4.49 4.26 2jshA23 SER 12 HB2 -0.02 0.14 0.14 -0.04 3.95 4.16 2jshA23 SER 12 HB3 -0.01 0.09 0.23 -0.04 3.93 4.20 2jshA23 GLY 13 H 0.00 0.21 0.04 -0.55 8.43 8.14 2jshA23 GLY 13 HA2 0.02 0.05 0.33 -0.51 4.01 3.91 2jshA23 GLY 13 HA3 0.02 0.08 0.29 -0.51 4.01 3.89 2jshA23 ALA 14 H 0.01 -0.10 -1.18 -0.55 8.40 6.58 2jshA23 ALA 14 HA 0.08 0.14 0.62 -0.75 4.34 4.43 2jshA23 ALA 14 HB3 0.03 -0.03 -0.00 -0.04 1.41 1.37 2jshA23 GLN 15 H -0.04 0.92 0.25 -0.55 8.47 9.05 2jshA23 GLN 15 HA -0.25 -0.02 0.37 -0.75 4.36 3.71 2jshA23 GLN 15 HB2 -0.12 -0.09 0.21 -0.04 2.15 2.11 2jshA23 GLN 15 HB3 -0.24 -0.02 0.12 -0.04 2.02 1.84 2jshA23 GLN 15 HG2 -0.08 0.02 0.16 -0.04 2.40 2.47 2jshA23 GLN 15 HG3 -0.07 -0.17 -0.10 -0.04 2.39 2.01 2jshA23 GLN 15 HE21 -0.11 0.02 0.05 -0.04 6.97 6.89 2jshA23 GLN 15 HE22 -0.08 -0.00 0.02 -0.04 7.69 7.59 2jshA23 TYR 16 H 0.03 0.10 -0.96 -0.55 8.29 6.90 2jshA23 TYR 16 HA 0.01 -0.06 0.30 -0.75 4.56 4.06 2jshA23 TYR 16 HB2 0.01 -0.10 0.03 -0.04 3.06 2.96 2jshA23 TYR 16 HB3 0.01 0.19 -0.06 -0.04 2.98 3.09 2jshA23 TYR 16 HD2 0.01 0.04 -0.28 -0.04 7.15 6.87 2jshA23 TYR 16 HE2 0.01 -0.09 -0.02 -0.04 6.85 6.72 2jshA23 GLN 17 H 0.13 0.15 0.09 -0.55 8.47 8.30 2jshA23 GLN 17 HA 0.09 0.01 0.30 -0.75 4.36 4.00 2jshA23 GLN 17 HB2 0.10 -0.01 0.15 -0.04 2.15 2.35 2jshA23 GLN 17 HB3 0.16 -0.01 0.02 -0.04 2.02 2.16 2jshA23 GLN 17 HG2 0.32 0.41 -0.23 -0.04 2.40 2.86 2jshA23 GLN 17 HG3 0.13 -0.04 0.11 -0.04 2.39 2.56 2jshA23 GLN 17 HE21 0.06 -0.02 -0.02 -0.04 6.97 6.96 2jshA23 GLN 17 HE22 0.11 -0.01 -0.00 -0.04 7.69 7.75 2jshA23 GLN 18 H -0.03 -0.10 -0.88 -0.55 8.47 6.92 2jshA23 GLN 18 HA -0.06 0.30 0.36 -0.75 4.36 4.20 2jshA23 GLN 18 HB2 -0.15 0.09 -0.12 -0.04 2.15 1.93 2jshA23 GLN 18 HB3 -0.07 -0.54 0.03 -0.04 2.02 1.40 2jshA23 GLN 18 HG2 -0.12 0.16 0.10 -0.04 2.40 2.50 2jshA23 GLN 18 HG3 -0.12 -0.00 0.06 -0.04 2.39 2.29 2jshA23 GLN 18 HE21 -0.06 0.04 0.03 -0.04 6.97 6.95 2jshA23 GLN 18 HE22 -0.10 0.04 0.00 -0.04 7.69 7.59 2jshA23 HIS 19 H 0.10 -0.02 -0.86 -0.55 8.41 7.08 2jshA23 HIS 19 HA -0.01 -0.10 0.16 -0.75 4.63 3.93 2jshA23 HIS 19 HB2 -0.00 -0.03 0.09 -0.04 3.26 3.28 2jshA23 HIS 19 HB3 0.00 0.13 -0.11 -0.04 3.20 3.17 2jshA23 HIS 19 HD2 -0.00 -0.05 0.08 -0.04 6.97 6.95 2jshA23 HIS 19 HE1 -0.02 -0.04 -0.01 -0.04 7.75 7.65 2jshA23 GLY 20 H -0.07 -0.37 -0.56 -0.55 8.43 6.87 2jshA23 GLY 20 HA2 -0.17 0.13 0.47 -0.51 4.01 3.92 2jshA23 GLY 20 HA3 -0.22 0.16 0.24 -0.51 4.01 3.68 2jshA23 ARG 21 H -0.08 -0.03 -0.03 -0.55 8.46 7.77 2jshA23 ARG 21 HA -0.05 0.39 0.74 -0.75 4.34 4.67 2jshA23 ARG 21 HB2 -0.06 -0.04 0.19 -0.04 1.90 1.96 2jshA23 ARG 21 HB3 -0.04 -0.13 0.11 -0.04 1.80 1.70 2jshA23 ARG 21 HG2 -0.04 -0.30 0.15 -0.04 1.67 1.44 2jshA23 ARG 21 HG3 -0.05 0.29 0.20 -0.04 1.67 2.08 2jshA23 ARG 21 HD2 -0.07 -0.07 -0.01 -0.04 3.22 3.03 2jshA23 ARG 21 HD3 -0.06 0.13 0.04 -0.04 3.22 3.29 2jshA23 ALA 22 H -0.02 0.03 0.01 -0.55 8.40 7.87 2jshA23 ALA 22 HA -0.00 0.17 0.45 -0.75 4.34 4.20 2jshA23 ALA 22 HB3 0.01 -0.00 -0.03 -0.04 1.41 1.35 2jshA23 LEU 23 H -0.02 -0.25 -0.79 -0.55 8.37 6.76 2jshA23 LEU 23 HA -0.01 0.04 -0.15 -0.75 4.35 3.48 2jshA23 LEU 23 HB2 0.00 0.15 -0.58 -0.04 1.64 1.17 2jshA23 LEU 23 HB3 0.01 0.01 -0.02 -0.04 1.64 1.59 2jshA23 LEU 23 HG -0.02 -0.01 -0.24 -0.04 1.64 1.32 2jshA23 LEU 23 HD13 -0.01 0.06 -0.20 -0.04 0.93 0.74 2jshA23 LEU 23 HD23 -0.00 -0.00 -0.08 -0.04 0.89 0.77