============================================================================= 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 14.550 -9.368 2.423 -99.200 -91.000 PHE 5 1.000 8.474 -0.149 0.550 -99.200 -91.000 TYR 16 0.840 -3.434 -2.563 -18.700 -99.200 -91.000 HIS 19 0.900 -5.439 -2.716 -8.786 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jshA22 PHE 1 HA -0.04 -0.04 0.23 -0.75 4.62 4.02 2jshA22 PHE 1 HB2 -0.03 -0.01 0.07 -0.04 3.15 3.14 2jshA22 PHE 1 HB3 -0.04 -0.11 0.07 -0.04 3.06 2.94 2jshA22 PHE 1 HD2 -0.02 -0.01 -0.09 -0.04 7.28 7.12 2jshA22 PHE 1 HE2 -0.01 -0.01 -0.02 -0.04 7.38 7.30 2jshA22 PHE 1 HZ -0.00 -0.00 -0.01 -0.04 7.32 7.26 2jshA22 ASN 2 H 0.12 0.06 0.08 -0.55 8.53 8.24 2jshA22 ASN 2 HA 0.00 -0.00 0.32 -0.75 4.76 4.32 2jshA22 ASN 2 HB2 -0.10 -0.02 0.15 -0.04 2.88 2.87 2jshA22 ASN 2 HB3 0.00 -0.03 0.15 -0.04 2.79 2.88 2jshA22 ASN 2 HD21 0.00 0.02 0.01 -0.04 7.03 7.02 2jshA22 ASN 2 HD22 0.01 -0.03 0.06 -0.04 7.74 7.73 2jshA22 ALA 3 H -0.39 0.05 0.21 -0.55 8.40 7.72 2jshA22 ALA 3 HA -0.42 0.36 0.93 -0.75 4.34 4.46 2jshA22 ALA 3 HB3 -2.10 -0.00 0.08 -0.04 1.41 -0.65 2jshA22 PRO 4 HA -0.09 0.09 0.40 -0.51 4.44 4.32 2jshA22 PRO 4 HB2 -0.01 0.10 0.05 -0.04 2.28 2.38 2jshA22 PRO 4 HB3 -0.06 0.04 0.06 -0.04 2.02 2.02 2jshA22 PRO 4 HG2 0.02 0.05 0.02 -0.04 2.03 2.08 2jshA22 PRO 4 HG3 -0.05 0.07 0.05 -0.04 2.03 2.06 2jshA22 PRO 4 HD2 -0.22 0.07 0.19 -0.04 3.68 3.67 2jshA22 PRO 4 HD3 -0.20 0.23 0.21 -0.04 3.65 3.85 2jshA22 PHE 5 H -0.32 -0.02 -0.59 -0.55 8.34 6.86 2jshA22 PHE 5 HA -0.01 0.09 0.28 -0.75 4.62 4.22 2jshA22 PHE 5 HB2 -0.00 -0.27 0.12 -0.04 3.15 2.96 2jshA22 PHE 5 HB3 -0.01 0.08 0.04 -0.04 3.06 3.14 2jshA22 PHE 5 HD2 -0.01 0.01 0.02 -0.04 7.28 7.26 2jshA22 PHE 5 HE2 -0.01 0.04 0.02 -0.04 7.38 7.38 2jshA22 PHE 5 HZ -0.02 0.05 0.01 -0.04 7.32 7.32 2jshA22 ASP 6 H 0.19 0.01 0.01 -0.55 8.40 8.07 2jshA22 ASP 6 HA 0.05 0.37 0.76 -0.75 4.63 5.06 2jshA22 ASP 6 HB2 0.07 0.03 -0.16 -0.04 2.71 2.61 2jshA22 ASP 6 HB3 0.07 -0.02 -0.01 -0.04 2.70 2.70 2jshA22 VAL 7 H 0.03 0.17 -0.06 -0.55 8.24 7.83 2jshA22 VAL 7 HA 0.02 0.13 0.60 -0.75 4.13 4.12 2jshA22 VAL 7 HB -0.05 0.07 0.18 -0.04 2.12 2.29 2jshA22 VAL 7 HG13 -0.04 -0.00 -0.04 -0.04 0.97 0.84 2jshA22 VAL 7 HG23 0.01 -0.00 0.08 -0.04 0.95 1.01 2jshA22 GLY 8 H 0.00 0.14 -0.74 -0.55 8.43 7.29 2jshA22 GLY 8 HA2 -0.02 0.15 0.79 -0.51 4.01 4.43 2jshA22 GLY 8 HA3 -0.02 0.11 0.25 -0.51 4.01 3.83 2jshA22 ILE 9 H 0.00 0.15 -0.23 -0.55 8.25 7.62 2jshA22 ILE 9 HA 0.00 0.23 0.85 -0.75 4.18 4.51 2jshA22 ILE 9 HB 0.01 0.20 0.03 -0.04 1.89 2.09 2jshA22 ILE 9 HG12 0.01 0.17 0.01 -0.04 1.49 1.64 2jshA22 ILE 9 HG13 0.01 0.06 0.02 -0.04 1.21 1.26 2jshA22 ILE 9 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.74 2jshA22 ILE 9 HD13 0.01 -0.04 0.04 -0.04 0.88 0.85 2jshA22 LYS 10 H 0.00 0.09 0.00 -0.55 8.42 7.96 2jshA22 LYS 10 HA 0.01 0.08 0.35 -0.75 4.32 4.00 2jshA22 LYS 10 HB2 -0.00 0.03 0.00 -0.04 1.87 1.86 2jshA22 LYS 10 HB3 0.00 0.04 0.08 -0.04 1.79 1.87 2jshA22 LYS 10 HG2 0.00 0.04 0.06 -0.04 1.46 1.52 2jshA22 LYS 10 HG3 0.00 -0.10 0.09 -0.04 1.46 1.42 2jshA22 LYS 10 HD2 -0.00 0.01 0.05 -0.04 1.69 1.70 2jshA22 LYS 10 HD3 -0.00 0.08 0.09 -0.04 1.68 1.80 2jshA22 LYS 10 HE2 -0.00 -0.27 -0.10 -0.04 2.99 2.57 2jshA22 LYS 10 HE3 -0.01 -0.15 -0.01 -0.04 2.99 2.78 2jshA22 LEU 11 H -0.00 0.06 -0.89 -0.55 8.37 6.99 2jshA22 LEU 11 HA 0.01 0.20 0.85 -0.75 4.35 4.65 2jshA22 LEU 11 HB2 -0.01 0.04 0.06 -0.04 1.64 1.69 2jshA22 LEU 11 HB3 0.00 -0.02 0.11 -0.04 1.64 1.69 2jshA22 LEU 11 HG 0.00 0.05 -0.07 -0.04 1.64 1.57 2jshA22 LEU 11 HD13 0.01 0.01 -0.23 -0.04 0.93 0.68 2jshA22 LEU 11 HD23 -0.01 -0.00 -0.16 -0.04 0.89 0.68 2jshA22 SER 12 H 0.01 0.64 -0.09 -0.55 8.46 8.48 2jshA22 SER 12 HA 0.00 0.07 0.57 -0.75 4.49 4.38 2jshA22 SER 12 HB2 0.01 0.09 0.08 -0.04 3.95 4.08 2jshA22 SER 12 HB3 0.01 0.12 0.21 -0.04 3.93 4.24 2jshA22 GLY 13 H 0.02 0.19 0.07 -0.55 8.43 8.17 2jshA22 GLY 13 HA2 0.05 0.06 0.33 -0.51 4.01 3.94 2jshA22 GLY 13 HA3 0.03 0.07 0.28 -0.51 4.01 3.88 2jshA22 ALA 14 H 0.04 -0.10 -0.89 -0.55 8.40 6.90 2jshA22 ALA 14 HA 0.09 0.15 0.51 -0.75 4.34 4.33 2jshA22 ALA 14 HB3 0.04 -0.01 -0.03 -0.04 1.41 1.37 2jshA22 GLN 15 H 0.01 0.36 -0.04 -0.55 8.47 8.25 2jshA22 GLN 15 HA -0.12 0.01 0.36 -0.75 4.36 3.85 2jshA22 GLN 15 HB2 -0.04 0.27 0.35 -0.04 2.15 2.69 2jshA22 GLN 15 HB3 -0.11 -0.25 0.03 -0.04 2.02 1.65 2jshA22 GLN 15 HG2 -0.08 -0.08 0.08 -0.04 2.40 2.28 2jshA22 GLN 15 HG3 -0.13 0.03 0.10 -0.04 2.39 2.35 2jshA22 GLN 15 HE21 -0.04 -0.03 0.02 -0.04 6.97 6.89 2jshA22 GLN 15 HE22 -0.02 -0.08 0.03 -0.04 7.69 7.58 2jshA22 TYR 16 H 0.06 0.37 -0.36 -0.55 8.29 7.81 2jshA22 TYR 16 HA 0.02 -0.09 0.33 -0.75 4.56 4.06 2jshA22 TYR 16 HB2 0.01 -0.10 0.03 -0.04 3.06 2.95 2jshA22 TYR 16 HB3 0.01 0.30 -0.26 -0.04 2.98 2.99 2jshA22 TYR 16 HD2 0.02 0.07 -0.33 -0.04 7.15 6.87 2jshA22 TYR 16 HE2 0.01 -0.08 -0.02 -0.04 6.85 6.73 2jshA22 GLN 17 H 0.14 0.14 0.10 -0.55 8.47 8.31 2jshA22 GLN 17 HA 0.08 -0.02 0.32 -0.75 4.36 3.99 2jshA22 GLN 17 HB2 0.11 -0.01 0.16 -0.04 2.15 2.37 2jshA22 GLN 17 HB3 0.21 -0.01 0.02 -0.04 2.02 2.21 2jshA22 GLN 17 HG2 0.21 0.42 -0.22 -0.04 2.40 2.77 2jshA22 GLN 17 HG3 0.15 -0.04 0.13 -0.04 2.39 2.58 2jshA22 GLN 17 HE21 0.21 -0.00 0.00 -0.04 6.97 7.14 2jshA22 GLN 17 HE22 0.14 -0.02 -0.01 -0.04 7.69 7.76 2jshA22 GLN 18 H -0.05 -0.13 -0.82 -0.55 8.47 6.92 2jshA22 GLN 18 HA -0.09 0.31 0.49 -0.75 4.36 4.32 2jshA22 GLN 18 HB2 -0.22 0.25 -0.07 -0.04 2.15 2.06 2jshA22 GLN 18 HB3 -0.10 -0.37 0.02 -0.04 2.02 1.53 2jshA22 GLN 18 HG2 -0.11 0.04 0.05 -0.04 2.40 2.34 2jshA22 GLN 18 HG3 -0.14 -0.14 0.02 -0.04 2.39 2.09 2jshA22 GLN 18 HE21 -0.14 -0.04 0.02 -0.04 6.97 6.77 2jshA22 GLN 18 HE22 0.01 0.03 0.03 -0.04 7.69 7.71 2jshA22 HIS 19 H 0.08 -0.00 -0.65 -0.55 8.41 7.30 2jshA22 HIS 19 HA -0.01 -0.06 0.19 -0.75 4.63 4.01 2jshA22 HIS 19 HB2 -0.01 -0.02 0.11 -0.04 3.26 3.30 2jshA22 HIS 19 HB3 -0.01 0.07 -0.11 -0.04 3.20 3.11 2jshA22 HIS 19 HD2 -0.01 -0.05 0.08 -0.04 6.97 6.95 2jshA22 HIS 19 HE1 -0.03 -0.03 -0.02 -0.04 7.75 7.62 2jshA22 GLY 20 H -0.08 -0.37 -0.55 -0.55 8.43 6.88 2jshA22 GLY 20 HA2 -0.14 0.15 0.51 -0.51 4.01 4.01 2jshA22 GLY 20 HA3 -0.22 0.16 0.22 -0.51 4.01 3.65 2jshA22 ARG 21 H -0.08 -0.03 -0.01 -0.55 8.46 7.79 2jshA22 ARG 21 HA -0.04 0.33 0.59 -0.75 4.34 4.47 2jshA22 ARG 21 HB2 -0.06 -0.09 0.19 -0.04 1.90 1.90 2jshA22 ARG 21 HB3 -0.02 -0.04 0.12 -0.04 1.80 1.82 2jshA22 ARG 21 HG2 -0.03 0.20 0.00 -0.04 1.67 1.80 2jshA22 ARG 21 HG3 -0.02 0.07 -0.12 -0.04 1.67 1.55 2jshA22 ARG 21 HD2 -0.04 -0.08 -0.05 -0.04 3.22 3.01 2jshA22 ARG 21 HD3 -0.04 0.19 0.05 -0.04 3.22 3.38 2jshA22 ALA 22 H -0.01 -0.08 0.04 -0.55 8.40 7.80 2jshA22 ALA 22 HA 0.01 0.24 0.72 -0.75 4.34 4.56 2jshA22 ALA 22 HB3 0.02 -0.01 0.03 -0.04 1.41 1.41 2jshA22 LEU 23 H -0.01 -0.26 -0.55 -0.55 8.37 7.01 2jshA22 LEU 23 HA 0.01 -0.03 -0.12 -0.75 4.35 3.46 2jshA22 LEU 23 HB2 0.01 0.03 -0.09 -0.04 1.64 1.54 2jshA22 LEU 23 HB3 -0.00 0.14 -0.31 -0.04 1.64 1.42 2jshA22 LEU 23 HG 0.01 0.02 -0.83 -0.04 1.64 0.80 2jshA22 LEU 23 HD13 0.01 0.02 0.05 -0.04 0.93 0.98 2jshA22 LEU 23 HD23 0.01 0.02 -0.11 -0.04 0.89 0.77