============================================================================= 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 9.562 -12.026 -0.444 -99.200 -91.000 PHE 5 1.000 6.797 -0.877 0.639 -99.200 -91.000 TYR 16 0.840 -3.273 -2.250 -19.098 -99.200 -91.000 HIS 19 0.900 -5.562 -2.639 -8.923 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jshA5 PHE 1 HA -0.04 -0.01 0.15 -0.75 4.62 3.97 2jshA5 PHE 1 HB2 -0.02 0.01 0.03 -0.04 3.15 3.12 2jshA5 PHE 1 HB3 -0.03 -0.04 0.00 -0.04 3.06 2.95 2jshA5 PHE 1 HD2 -0.04 -0.00 -0.11 -0.04 7.28 7.09 2jshA5 PHE 1 HE2 -0.03 0.01 -0.03 -0.04 7.38 7.28 2jshA5 PHE 1 HZ -0.03 0.01 -0.02 -0.04 7.32 7.24 2jshA5 ASN 2 H 0.11 0.19 0.03 -0.55 8.53 8.31 2jshA5 ASN 2 HA -0.06 0.04 0.42 -0.75 4.76 4.40 2jshA5 ASN 2 HB2 -0.01 -0.01 0.19 -0.04 2.88 3.01 2jshA5 ASN 2 HB3 0.05 -0.01 0.13 -0.04 2.79 2.92 2jshA5 ASN 2 HD21 0.04 -0.00 0.04 -0.04 7.03 7.07 2jshA5 ASN 2 HD22 0.04 -0.01 0.15 -0.04 7.74 7.88 2jshA5 ALA 3 H -0.34 0.69 0.22 -0.55 8.40 8.43 2jshA5 ALA 3 HA -0.67 0.04 0.49 -0.75 4.34 3.45 2jshA5 ALA 3 HB3 -0.03 -0.01 -0.09 -0.04 1.41 1.23 2jshA5 PRO 4 HA -0.27 0.13 0.52 -0.51 4.44 4.31 2jshA5 PRO 4 HB2 -0.21 0.07 0.12 -0.04 2.28 2.21 2jshA5 PRO 4 HB3 -0.27 0.00 0.13 -0.04 2.02 1.85 2jshA5 PRO 4 HG2 -0.35 0.04 0.01 -0.04 2.03 1.69 2jshA5 PRO 4 HG3 -0.27 0.02 0.06 -0.04 2.03 1.80 2jshA5 PRO 4 HD2 -1.08 0.09 0.05 -0.04 3.68 2.71 2jshA5 PRO 4 HD3 -0.45 0.03 0.13 -0.04 3.65 3.32 2jshA5 PHE 5 H -0.67 -0.10 -0.73 -0.55 8.34 6.29 2jshA5 PHE 5 HA -0.05 0.12 0.27 -0.75 4.62 4.21 2jshA5 PHE 5 HB2 -0.04 -0.04 0.11 -0.04 3.15 3.14 2jshA5 PHE 5 HB3 -0.03 0.01 0.14 -0.04 3.06 3.14 2jshA5 PHE 5 HD2 -0.03 0.03 0.00 -0.04 7.28 7.24 2jshA5 PHE 5 HE2 -0.02 0.04 0.01 -0.04 7.38 7.37 2jshA5 PHE 5 HZ -0.02 0.01 -0.01 -0.04 7.32 7.27 2jshA5 ASP 6 H 0.20 0.07 0.06 -0.55 8.40 8.18 2jshA5 ASP 6 HA 0.04 0.04 0.27 -0.75 4.63 4.22 2jshA5 ASP 6 HB2 0.06 -0.02 0.12 -0.04 2.71 2.83 2jshA5 ASP 6 HB3 0.03 0.01 -0.08 -0.04 2.70 2.61 2jshA5 VAL 7 H 0.01 0.01 -0.62 -0.55 8.24 7.10 2jshA5 VAL 7 HA -0.03 -0.16 0.42 -0.75 4.13 3.60 2jshA5 VAL 7 HB -0.07 -0.08 0.05 -0.04 2.12 1.97 2jshA5 VAL 7 HG13 -0.03 0.01 0.01 -0.04 0.97 0.92 2jshA5 VAL 7 HG23 -0.16 -0.03 -0.04 -0.04 0.95 0.68 2jshA5 GLY 8 H -0.03 -0.12 0.30 -0.55 8.43 8.02 2jshA5 GLY 8 HA2 -0.04 -0.08 0.35 -0.51 4.01 3.73 2jshA5 GLY 8 HA3 -0.05 0.35 0.88 -0.51 4.01 4.67 2jshA5 ILE 9 H -0.02 0.05 0.25 -0.55 8.25 7.98 2jshA5 ILE 9 HA -0.02 0.18 0.85 -0.75 4.18 4.44 2jshA5 ILE 9 HB -0.01 0.29 0.15 -0.04 1.89 2.28 2jshA5 ILE 9 HG12 -0.00 -0.11 0.01 -0.04 1.49 1.34 2jshA5 ILE 9 HG13 -0.01 0.00 -0.04 -0.04 1.21 1.12 2jshA5 ILE 9 HG23 -0.00 -0.05 -0.02 -0.04 0.93 0.82 2jshA5 ILE 9 HD13 0.01 0.07 -0.05 -0.04 0.88 0.86 2jshA5 LYS 10 H -0.02 0.05 -0.01 -0.55 8.42 7.89 2jshA5 LYS 10 HA -0.01 0.08 0.36 -0.75 4.32 3.99 2jshA5 LYS 10 HB2 -0.01 0.03 0.02 -0.04 1.87 1.86 2jshA5 LYS 10 HB3 -0.01 0.06 0.06 -0.04 1.79 1.86 2jshA5 LYS 10 HG2 -0.01 0.06 0.07 -0.04 1.46 1.54 2jshA5 LYS 10 HG3 -0.01 -0.10 0.13 -0.04 1.46 1.44 2jshA5 LYS 10 HD2 -0.01 0.06 0.03 -0.04 1.69 1.73 2jshA5 LYS 10 HD3 -0.02 0.04 0.05 -0.04 1.68 1.72 2jshA5 LYS 10 HE2 -0.03 0.11 0.07 -0.04 2.99 3.10 2jshA5 LYS 10 HE3 -0.03 -0.32 0.20 -0.04 2.99 2.80 2jshA5 LEU 11 H -0.02 0.06 -0.93 -0.55 8.37 6.94 2jshA5 LEU 11 HA -0.00 0.16 0.72 -0.75 4.35 4.47 2jshA5 LEU 11 HB2 -0.01 -0.07 0.19 -0.04 1.64 1.70 2jshA5 LEU 11 HB3 -0.00 0.11 0.01 -0.04 1.64 1.72 2jshA5 LEU 11 HG -0.02 0.06 -0.03 -0.04 1.64 1.61 2jshA5 LEU 11 HD13 -0.01 0.04 -0.33 -0.04 0.93 0.59 2jshA5 LEU 11 HD23 -0.03 -0.01 -0.13 -0.04 0.89 0.68 2jshA5 SER 12 H -0.00 0.62 0.05 -0.55 8.46 8.58 2jshA5 SER 12 HA -0.02 0.12 0.63 -0.75 4.49 4.47 2jshA5 SER 12 HB2 -0.01 0.09 0.10 -0.04 3.95 4.10 2jshA5 SER 12 HB3 -0.00 0.13 0.23 -0.04 3.93 4.25 2jshA5 GLY 13 H 0.01 0.21 0.09 -0.55 8.43 8.20 2jshA5 GLY 13 HA2 0.04 0.04 0.34 -0.51 4.01 3.92 2jshA5 GLY 13 HA3 0.03 0.09 0.30 -0.51 4.01 3.92 2jshA5 ALA 14 H 0.02 -0.11 -1.03 -0.55 8.40 6.73 2jshA5 ALA 14 HA 0.08 0.15 0.54 -0.75 4.34 4.37 2jshA5 ALA 14 HB3 0.03 0.00 -0.00 -0.04 1.41 1.40 2jshA5 GLN 15 H -0.03 0.41 0.02 -0.55 8.47 8.33 2jshA5 GLN 15 HA -0.23 -0.00 0.36 -0.75 4.36 3.73 2jshA5 GLN 15 HB2 -0.09 0.29 0.33 -0.04 2.15 2.64 2jshA5 GLN 15 HB3 -0.13 -0.21 0.10 -0.04 2.02 1.75 2jshA5 GLN 15 HG2 -0.13 -0.06 0.08 -0.04 2.40 2.25 2jshA5 GLN 15 HG3 -0.30 0.08 0.12 -0.04 2.39 2.25 2jshA5 GLN 15 HE21 -0.07 0.05 0.09 -0.04 6.97 7.01 2jshA5 GLN 15 HE22 -0.05 -0.05 0.05 -0.04 7.69 7.59 2jshA5 TYR 16 H 0.03 0.20 -0.72 -0.55 8.29 7.24 2jshA5 TYR 16 HA 0.01 -0.10 0.29 -0.75 4.56 4.02 2jshA5 TYR 16 HB2 0.01 -0.12 0.05 -0.04 3.06 2.96 2jshA5 TYR 16 HB3 0.01 0.26 -0.11 -0.04 2.98 3.10 2jshA5 TYR 16 HD2 0.01 0.02 -0.37 -0.04 7.15 6.77 2jshA5 TYR 16 HE2 0.01 -0.09 -0.03 -0.04 6.85 6.71 2jshA5 GLN 17 H 0.17 0.14 0.10 -0.55 8.47 8.33 2jshA5 GLN 17 HA 0.11 -0.06 0.31 -0.75 4.36 3.96 2jshA5 GLN 17 HB2 0.12 -0.00 0.15 -0.04 2.15 2.37 2jshA5 GLN 17 HB3 0.21 -0.00 0.01 -0.04 2.02 2.20 2jshA5 GLN 17 HG2 0.27 0.42 -0.20 -0.04 2.40 2.85 2jshA5 GLN 17 HG3 0.15 -0.04 0.11 -0.04 2.39 2.57 2jshA5 GLN 17 HE21 0.18 -0.00 -0.00 -0.04 6.97 7.11 2jshA5 GLN 17 HE22 0.14 -0.02 -0.01 -0.04 7.69 7.75 2jshA5 GLN 18 H 0.01 -0.13 -0.90 -0.55 8.47 6.90 2jshA5 GLN 18 HA -0.00 0.31 0.43 -0.75 4.36 4.34 2jshA5 GLN 18 HB2 -0.14 0.20 -0.06 -0.04 2.15 2.10 2jshA5 GLN 18 HB3 -0.05 -0.36 0.01 -0.04 2.02 1.58 2jshA5 GLN 18 HG2 -0.08 0.07 0.06 -0.04 2.40 2.41 2jshA5 GLN 18 HG3 -0.09 -0.17 0.01 -0.04 2.39 2.10 2jshA5 GLN 18 HE21 -0.12 -0.03 0.02 -0.04 6.97 6.80 2jshA5 GLN 18 HE22 -0.00 0.03 0.03 -0.04 7.69 7.71 2jshA5 HIS 19 H 0.12 -0.05 -0.72 -0.55 8.41 7.21 2jshA5 HIS 19 HA 0.00 -0.14 0.16 -0.75 4.63 3.90 2jshA5 HIS 19 HB2 0.01 0.00 0.09 -0.04 3.26 3.32 2jshA5 HIS 19 HB3 0.01 0.07 -0.10 -0.04 3.20 3.13 2jshA5 HIS 19 HD2 0.00 -0.04 0.06 -0.04 6.97 6.95 2jshA5 HIS 19 HE1 -0.01 -0.03 -0.03 -0.04 7.75 7.63 2jshA5 GLY 20 H -0.05 -0.42 -0.63 -0.55 8.43 6.77 2jshA5 GLY 20 HA2 -0.14 0.17 0.55 -0.51 4.01 4.08 2jshA5 GLY 20 HA3 -0.19 0.16 0.22 -0.51 4.01 3.69 2jshA5 ARG 21 H -0.05 -0.04 -0.03 -0.55 8.46 7.78 2jshA5 ARG 21 HA -0.03 0.37 0.63 -0.75 4.34 4.56 2jshA5 ARG 21 HB2 -0.04 -0.05 0.20 -0.04 1.90 1.98 2jshA5 ARG 21 HB3 -0.02 -0.12 0.10 -0.04 1.80 1.72 2jshA5 ARG 21 HG2 -0.03 -0.22 0.06 -0.04 1.67 1.44 2jshA5 ARG 21 HG3 -0.03 0.19 0.00 -0.04 1.67 1.79 2jshA5 ARG 21 HD2 -0.05 -0.01 0.02 -0.04 3.22 3.14 2jshA5 ARG 21 HD3 -0.05 0.24 0.08 -0.04 3.22 3.45 2jshA5 ALA 22 H -0.00 0.03 0.02 -0.55 8.40 7.90 2jshA5 ALA 22 HA 0.01 0.23 0.49 -0.75 4.34 4.31 2jshA5 ALA 22 HB3 0.03 0.02 -0.03 -0.04 1.41 1.38 2jshA5 LEU 23 H 0.00 -0.18 -0.73 -0.55 8.37 6.92 2jshA5 LEU 23 HA 0.02 0.01 -0.17 -0.75 4.35 3.46 2jshA5 LEU 23 HB2 0.01 0.17 -0.52 -0.04 1.64 1.26 2jshA5 LEU 23 HB3 0.02 0.02 -0.06 -0.04 1.64 1.57 2jshA5 LEU 23 HG -0.01 -0.00 -0.40 -0.04 1.64 1.19 2jshA5 LEU 23 HD13 0.00 0.03 -0.21 -0.04 0.93 0.71 2jshA5 LEU 23 HD23 0.00 0.01 -0.12 -0.04 0.89 0.74