============================================================================= 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 19.274 -8.559 -3.317 -99.200 -91.000 PHE 5 1.000 16.287 2.475 -2.051 -99.200 -91.000 TYR 16 0.840 -3.734 -2.374 -19.139 -99.200 -91.000 HIS 19 0.900 -5.551 -2.086 -8.413 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jshA12 PHE 1 HA -0.01 -0.03 0.21 -0.75 4.62 4.04 2jshA12 PHE 1 HB2 0.01 -0.02 0.07 -0.04 3.15 3.17 2jshA12 PHE 1 HB3 0.02 -0.08 0.02 -0.04 3.06 2.97 2jshA12 PHE 1 HD2 0.01 -0.01 -0.04 -0.04 7.28 7.19 2jshA12 PHE 1 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.33 2jshA12 PHE 1 HZ 0.00 -0.00 -0.01 -0.04 7.32 7.27 2jshA12 ASN 2 H 0.15 0.05 0.10 -0.55 8.53 8.29 2jshA12 ASN 2 HA 0.00 0.06 0.44 -0.75 4.76 4.52 2jshA12 ASN 2 HB2 0.31 -0.18 0.19 -0.04 2.88 3.16 2jshA12 ASN 2 HB3 0.24 0.00 0.13 -0.04 2.79 3.13 2jshA12 ASN 2 HD21 0.19 -0.12 -0.03 -0.04 7.03 7.03 2jshA12 ASN 2 HD22 0.22 0.02 -0.16 -0.04 7.74 7.77 2jshA12 ALA 3 H -0.54 0.02 0.15 -0.55 8.40 7.47 2jshA12 ALA 3 HA -0.42 0.17 0.33 -0.75 4.34 3.66 2jshA12 ALA 3 HB3 -1.38 -0.03 0.16 -0.04 1.41 0.11 2jshA12 PRO 4 HA -0.13 0.14 0.39 -0.51 4.44 4.34 2jshA12 PRO 4 HB2 -0.06 0.07 0.05 -0.04 2.28 2.31 2jshA12 PRO 4 HB3 -0.09 0.06 0.07 -0.04 2.02 2.03 2jshA12 PRO 4 HG2 -0.09 0.04 0.01 -0.04 2.03 1.96 2jshA12 PRO 4 HG3 -0.11 0.06 0.06 -0.04 2.03 2.00 2jshA12 PRO 4 HD2 -0.41 0.06 0.17 -0.04 3.68 3.46 2jshA12 PRO 4 HD3 -0.28 0.15 0.19 -0.04 3.65 3.67 2jshA12 PHE 5 H -0.70 -0.03 -0.77 -0.55 8.34 6.28 2jshA12 PHE 5 HA 0.00 0.07 0.26 -0.75 4.62 4.19 2jshA12 PHE 5 HB2 0.01 -0.23 0.05 -0.04 3.15 2.94 2jshA12 PHE 5 HB3 0.01 0.07 0.02 -0.04 3.06 3.11 2jshA12 PHE 5 HD2 0.01 0.04 0.00 -0.04 7.28 7.29 2jshA12 PHE 5 HE2 0.00 0.03 0.06 -0.04 7.38 7.43 2jshA12 PHE 5 HZ -0.00 0.05 0.06 -0.04 7.32 7.39 2jshA12 ASP 6 H 0.22 0.04 -0.04 -0.55 8.40 8.07 2jshA12 ASP 6 HA 0.07 0.33 0.77 -0.75 4.63 5.04 2jshA12 ASP 6 HB2 0.09 -0.04 -0.05 -0.04 2.71 2.67 2jshA12 ASP 6 HB3 0.05 -0.03 0.12 -0.04 2.70 2.80 2jshA12 VAL 7 H 0.07 0.16 -0.14 -0.55 8.24 7.78 2jshA12 VAL 7 HA 0.05 0.08 0.56 -0.75 4.13 4.07 2jshA12 VAL 7 HB 0.05 0.04 0.04 -0.04 2.12 2.20 2jshA12 VAL 7 HG13 0.01 0.05 -0.12 -0.04 0.97 0.87 2jshA12 VAL 7 HG23 0.09 -0.02 0.07 -0.04 0.95 1.04 2jshA12 GLY 8 H 0.02 0.10 -0.69 -0.55 8.43 7.31 2jshA12 GLY 8 HA2 -0.00 0.19 0.66 -0.51 4.01 4.35 2jshA12 GLY 8 HA3 -0.01 0.08 0.24 -0.51 4.01 3.82 2jshA12 ILE 9 H 0.02 0.13 -0.53 -0.55 8.25 7.31 2jshA12 ILE 9 HA 0.01 0.22 0.85 -0.75 4.18 4.51 2jshA12 ILE 9 HB 0.02 0.22 0.02 -0.04 1.89 2.12 2jshA12 ILE 9 HG12 0.01 -0.09 -0.03 -0.04 1.49 1.35 2jshA12 ILE 9 HG13 0.02 0.11 -0.19 -0.04 1.21 1.11 2jshA12 ILE 9 HG23 0.02 -0.07 -0.12 -0.04 0.93 0.72 2jshA12 ILE 9 HD13 0.02 0.01 -0.02 -0.04 0.88 0.85 2jshA12 LYS 10 H 0.02 0.18 0.06 -0.55 8.42 8.13 2jshA12 LYS 10 HA 0.02 0.07 0.40 -0.75 4.32 4.04 2jshA12 LYS 10 HB2 0.01 -0.01 -0.08 -0.04 1.87 1.75 2jshA12 LYS 10 HB3 0.01 0.04 0.08 -0.04 1.79 1.89 2jshA12 LYS 10 HG2 0.02 0.03 0.05 -0.04 1.46 1.52 2jshA12 LYS 10 HG3 0.02 -0.06 0.08 -0.04 1.46 1.46 2jshA12 LYS 10 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.64 2jshA12 LYS 10 HD3 0.02 0.23 0.07 -0.04 1.68 1.96 2jshA12 LYS 10 HE2 0.01 0.27 0.07 -0.04 2.99 3.29 2jshA12 LYS 10 HE3 0.01 -0.43 -0.59 -0.04 2.99 1.94 2jshA12 LEU 11 H 0.01 0.17 0.17 -0.55 8.37 8.18 2jshA12 LEU 11 HA 0.02 0.07 0.68 -0.75 4.35 4.36 2jshA12 LEU 11 HB2 0.02 -0.04 0.23 -0.04 1.64 1.81 2jshA12 LEU 11 HB3 0.02 0.02 0.10 -0.04 1.64 1.74 2jshA12 LEU 11 HG 0.01 0.03 0.05 -0.04 1.64 1.69 2jshA12 LEU 11 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 2jshA12 LEU 11 HD23 0.00 0.06 -0.05 -0.04 0.89 0.85 2jshA12 SER 12 H 0.02 0.31 -0.85 -0.55 8.46 7.39 2jshA12 SER 12 HA 0.01 0.10 0.65 -0.75 4.49 4.49 2jshA12 SER 12 HB2 0.01 0.10 0.06 -0.04 3.95 4.08 2jshA12 SER 12 HB3 0.02 -0.04 -0.05 -0.04 3.93 3.82 2jshA12 GLY 13 H 0.02 0.19 0.02 -0.55 8.43 8.12 2jshA12 GLY 13 HA2 0.04 0.09 0.32 -0.51 4.01 3.96 2jshA12 GLY 13 HA3 0.03 0.06 0.27 -0.51 4.01 3.85 2jshA12 ALA 14 H 0.04 -0.05 -0.74 -0.55 8.40 7.11 2jshA12 ALA 14 HA 0.08 0.16 0.63 -0.75 4.34 4.46 2jshA12 ALA 14 HB3 0.05 -0.00 -0.01 -0.04 1.41 1.41 2jshA12 GLN 15 H 0.05 0.25 -0.29 -0.55 8.47 7.93 2jshA12 GLN 15 HA 0.02 0.11 0.45 -0.75 4.36 4.18 2jshA12 GLN 15 HB2 0.00 0.20 0.40 -0.04 2.15 2.71 2jshA12 GLN 15 HB3 -0.04 -0.32 0.30 -0.04 2.02 1.93 2jshA12 GLN 15 HG2 -0.03 -0.03 0.09 -0.04 2.40 2.39 2jshA12 GLN 15 HG3 -0.04 0.01 0.08 -0.04 2.39 2.40 2jshA12 GLN 15 HE21 -0.01 -0.02 0.04 -0.04 6.97 6.94 2jshA12 GLN 15 HE22 0.01 -0.08 0.05 -0.04 7.69 7.63 2jshA12 TYR 16 H 0.36 0.92 -0.03 -0.55 8.29 8.99 2jshA12 TYR 16 HA 0.01 -0.01 0.34 -0.75 4.56 4.15 2jshA12 TYR 16 HB2 0.01 -0.03 0.04 -0.04 3.06 3.04 2jshA12 TYR 16 HB3 0.01 0.13 0.10 -0.04 2.98 3.18 2jshA12 TYR 16 HD2 0.01 0.19 0.04 -0.04 7.15 7.35 2jshA12 TYR 16 HE2 0.01 -0.01 -0.00 -0.04 6.85 6.80 2jshA12 GLN 17 H 0.05 0.14 0.18 -0.55 8.47 8.30 2jshA12 GLN 17 HA 0.01 0.08 0.35 -0.75 4.36 4.04 2jshA12 GLN 17 HB2 0.00 0.01 0.16 -0.04 2.15 2.28 2jshA12 GLN 17 HB3 0.08 -0.04 -0.01 -0.04 2.02 2.00 2jshA12 GLN 17 HG2 -0.18 0.05 -0.52 -0.04 2.40 1.70 2jshA12 GLN 17 HG3 -0.23 0.06 -0.09 -0.04 2.39 2.09 2jshA12 GLN 17 HE21 0.15 -0.03 -0.06 -0.04 6.97 6.99 2jshA12 GLN 17 HE22 0.11 -0.01 -0.02 -0.04 7.69 7.72 2jshA12 GLN 18 H -0.11 0.34 -1.00 -0.55 8.47 7.16 2jshA12 GLN 18 HA -0.11 0.16 0.37 -0.75 4.36 4.02 2jshA12 GLN 18 HB2 -0.15 -0.06 -0.21 -0.04 2.15 1.68 2jshA12 GLN 18 HB3 -0.08 -0.22 0.02 -0.04 2.02 1.70 2jshA12 GLN 18 HG2 -0.10 0.07 0.06 -0.04 2.40 2.39 2jshA12 GLN 18 HG3 -0.09 -0.02 0.02 -0.04 2.39 2.26 2jshA12 GLN 18 HE21 -0.02 0.05 0.05 -0.04 6.97 7.01 2jshA12 GLN 18 HE22 -0.11 0.01 0.00 -0.04 7.69 7.55 2jshA12 HIS 19 H 0.04 0.08 -0.78 -0.55 8.41 7.21 2jshA12 HIS 19 HA -0.03 0.06 0.19 -0.75 4.63 4.10 2jshA12 HIS 19 HB2 -0.03 -0.06 0.09 -0.04 3.26 3.23 2jshA12 HIS 19 HB3 -0.04 0.09 -0.13 -0.04 3.20 3.07 2jshA12 HIS 19 HD2 -0.02 -0.05 0.09 -0.04 6.97 6.94 2jshA12 HIS 19 HE1 -0.03 -0.05 -0.01 -0.04 7.75 7.61 2jshA12 GLY 20 H -0.09 -0.22 -0.44 -0.55 8.43 7.13 2jshA12 GLY 20 HA2 -0.22 0.23 0.83 -0.51 4.01 4.33 2jshA12 GLY 20 HA3 -0.18 0.06 0.20 -0.51 4.01 3.59 2jshA12 ARG 21 H -0.05 0.04 0.10 -0.55 8.46 7.99 2jshA12 ARG 21 HA -0.03 0.32 0.74 -0.75 4.34 4.62 2jshA12 ARG 21 HB2 -0.01 0.00 0.32 -0.04 1.90 2.16 2jshA12 ARG 21 HB3 -0.00 -0.04 0.14 -0.04 1.80 1.86 2jshA12 ARG 21 HG2 -0.00 0.07 -0.11 -0.04 1.67 1.59 2jshA12 ARG 21 HG3 -0.02 0.15 -0.03 -0.04 1.67 1.74 2jshA12 ARG 21 HD2 -0.01 0.23 0.03 -0.04 3.22 3.42 2jshA12 ARG 21 HD3 -0.01 -0.04 -0.14 -0.04 3.22 2.98 2jshA12 ALA 22 H -0.00 0.20 0.15 -0.55 8.40 8.20 2jshA12 ALA 22 HA 0.01 0.16 0.45 -0.75 4.34 4.21 2jshA12 ALA 22 HB3 0.02 0.03 0.04 -0.04 1.41 1.45 2jshA12 LEU 23 H -0.01 -0.15 -0.73 -0.55 8.37 6.93 2jshA12 LEU 23 HA 0.01 -0.03 -0.15 -0.75 4.35 3.42 2jshA12 LEU 23 HB2 0.01 0.24 -0.42 -0.04 1.64 1.43 2jshA12 LEU 23 HB3 0.02 -0.01 -0.01 -0.04 1.64 1.60 2jshA12 LEU 23 HG -0.02 0.01 -0.38 -0.04 1.64 1.21 2jshA12 LEU 23 HD13 -0.01 0.03 -0.19 -0.04 0.93 0.73 2jshA12 LEU 23 HD23 0.01 -0.00 -0.08 -0.04 0.89 0.77