============================================================================= 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 16.374 -2.565 6.087 -99.200 -91.000 PHE 5 1.000 10.017 3.269 0.209 -99.200 -91.000 TYR 16 0.840 -3.609 -1.785 -19.182 -99.200 -91.000 HIS 19 0.900 -5.458 -2.215 -8.251 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jshA2 PHE 1 HA -0.01 -0.03 0.18 -0.75 4.62 4.01 2jshA2 PHE 1 HB2 0.00 -0.00 0.07 -0.04 3.15 3.18 2jshA2 PHE 1 HB3 0.01 -0.14 0.09 -0.04 3.06 2.98 2jshA2 PHE 1 HD2 0.02 -0.01 -0.11 -0.04 7.28 7.13 2jshA2 PHE 1 HE2 0.02 -0.01 -0.03 -0.04 7.38 7.33 2jshA2 PHE 1 HZ 0.02 0.00 -0.02 -0.04 7.32 7.28 2jshA2 ASN 2 H 0.23 0.06 0.08 -0.55 8.53 8.35 2jshA2 ASN 2 HA 0.20 -0.07 0.36 -0.75 4.76 4.50 2jshA2 ASN 2 HB2 0.08 0.08 -0.01 -0.04 2.88 2.98 2jshA2 ASN 2 HB3 0.12 -0.05 0.13 -0.04 2.79 2.95 2jshA2 ASN 2 HD21 0.03 0.07 -0.02 -0.04 7.03 7.07 2jshA2 ASN 2 HD22 0.04 0.01 -0.01 -0.04 7.74 7.74 2jshA2 ALA 3 H 0.04 -0.03 0.23 -0.55 8.40 8.09 2jshA2 ALA 3 HA -0.23 0.29 0.71 -0.75 4.34 4.36 2jshA2 ALA 3 HB3 -0.95 -0.02 0.15 -0.04 1.41 0.55 2jshA2 PRO 4 HA -0.05 0.15 0.41 -0.51 4.44 4.44 2jshA2 PRO 4 HB2 -0.07 0.10 0.06 -0.04 2.28 2.34 2jshA2 PRO 4 HB3 -0.07 0.02 0.08 -0.04 2.02 2.01 2jshA2 PRO 4 HG2 -0.15 0.04 0.02 -0.04 2.03 1.90 2jshA2 PRO 4 HG3 -0.12 0.04 0.07 -0.04 2.03 1.97 2jshA2 PRO 4 HD2 -0.46 0.05 0.19 -0.04 3.68 3.41 2jshA2 PRO 4 HD3 -0.23 0.18 0.22 -0.04 3.65 3.79 2jshA2 PHE 5 H -0.41 -0.08 -0.72 -0.55 8.34 6.58 2jshA2 PHE 5 HA -0.00 0.06 0.25 -0.75 4.62 4.17 2jshA2 PHE 5 HB2 0.01 -0.10 0.08 -0.04 3.15 3.10 2jshA2 PHE 5 HB3 0.01 0.04 0.06 -0.04 3.06 3.13 2jshA2 PHE 5 HD2 0.01 0.01 0.04 -0.04 7.28 7.30 2jshA2 PHE 5 HE2 0.00 0.02 0.03 -0.04 7.38 7.39 2jshA2 PHE 5 HZ -0.01 0.02 0.02 -0.04 7.32 7.31 2jshA2 ASP 6 H 0.22 -0.04 0.00 -0.55 8.40 8.04 2jshA2 ASP 6 HA 0.07 0.25 0.73 -0.75 4.63 4.92 2jshA2 ASP 6 HB2 0.06 -0.00 0.03 -0.04 2.71 2.76 2jshA2 ASP 6 HB3 0.07 -0.05 0.02 -0.04 2.70 2.70 2jshA2 VAL 7 H 0.09 -0.03 -0.07 -0.55 8.24 7.69 2jshA2 VAL 7 HA 0.04 -0.14 0.35 -0.75 4.13 3.63 2jshA2 VAL 7 HB 0.03 -0.02 0.00 -0.04 2.12 2.09 2jshA2 VAL 7 HG13 0.07 0.01 0.05 -0.04 0.97 1.06 2jshA2 VAL 7 HG23 0.01 -0.00 -0.08 -0.04 0.95 0.83 2jshA2 GLY 8 H 0.02 -0.11 0.25 -0.55 8.43 8.05 2jshA2 GLY 8 HA2 0.01 -0.07 0.32 -0.51 4.01 3.76 2jshA2 GLY 8 HA3 0.00 0.31 0.80 -0.51 4.01 4.60 2jshA2 ILE 9 H 0.02 -0.02 0.20 -0.55 8.25 7.89 2jshA2 ILE 9 HA 0.02 0.22 0.82 -0.75 4.18 4.48 2jshA2 ILE 9 HB 0.02 0.18 0.08 -0.04 1.89 2.13 2jshA2 ILE 9 HG12 0.02 -0.13 0.03 -0.04 1.49 1.37 2jshA2 ILE 9 HG13 0.02 0.09 -0.05 -0.04 1.21 1.23 2jshA2 ILE 9 HG23 0.02 -0.04 -0.10 -0.04 0.93 0.77 2jshA2 ILE 9 HD13 0.03 0.03 0.03 -0.04 0.88 0.93 2jshA2 LYS 10 H 0.01 0.02 0.00 -0.55 8.42 7.90 2jshA2 LYS 10 HA 0.01 0.07 0.35 -0.75 4.32 4.01 2jshA2 LYS 10 HB2 0.01 0.02 0.02 -0.04 1.87 1.88 2jshA2 LYS 10 HB3 0.01 0.07 0.04 -0.04 1.79 1.86 2jshA2 LYS 10 HG2 0.01 0.07 0.06 -0.04 1.46 1.56 2jshA2 LYS 10 HG3 0.01 -0.11 0.12 -0.04 1.46 1.44 2jshA2 LYS 10 HD2 0.01 0.08 0.02 -0.04 1.69 1.75 2jshA2 LYS 10 HD3 0.01 0.04 0.04 -0.04 1.68 1.73 2jshA2 LYS 10 HE2 0.01 -0.28 0.17 -0.04 2.99 2.85 2jshA2 LYS 10 HE3 0.01 -0.05 0.01 -0.04 2.99 2.92 2jshA2 LEU 11 H 0.01 0.12 -0.75 -0.55 8.37 7.20 2jshA2 LEU 11 HA 0.01 0.20 0.87 -0.75 4.35 4.68 2jshA2 LEU 11 HB2 0.02 0.05 0.12 -0.04 1.64 1.78 2jshA2 LEU 11 HB3 0.02 0.02 0.07 -0.04 1.64 1.71 2jshA2 LEU 11 HG 0.01 0.06 -0.08 -0.04 1.64 1.59 2jshA2 LEU 11 HD13 0.01 0.05 -0.42 -0.04 0.93 0.52 2jshA2 LEU 11 HD23 0.01 -0.02 -0.11 -0.04 0.89 0.73 2jshA2 SER 12 H 0.02 0.77 -0.08 -0.55 8.46 8.63 2jshA2 SER 12 HA 0.03 0.10 0.64 -0.75 4.49 4.50 2jshA2 SER 12 HB2 0.02 0.05 0.16 -0.04 3.95 4.13 2jshA2 SER 12 HB3 0.02 0.14 0.25 -0.04 3.93 4.30 2jshA2 GLY 13 H 0.02 0.20 0.07 -0.55 8.43 8.18 2jshA2 GLY 13 HA2 0.04 0.08 0.30 -0.51 4.01 3.92 2jshA2 GLY 13 HA3 0.02 0.06 0.28 -0.51 4.01 3.87 2jshA2 ALA 14 H 0.03 -0.09 -1.04 -0.55 8.40 6.76 2jshA2 ALA 14 HA -0.00 0.16 0.68 -0.75 4.34 4.42 2jshA2 ALA 14 HB3 0.01 -0.01 -0.03 -0.04 1.41 1.34 2jshA2 GLN 15 H 0.06 0.25 -0.18 -0.55 8.47 8.06 2jshA2 GLN 15 HA 0.16 0.13 0.54 -0.75 4.36 4.43 2jshA2 GLN 15 HB2 0.04 0.18 0.45 -0.04 2.15 2.78 2jshA2 GLN 15 HB3 0.04 -0.35 0.34 -0.04 2.02 2.01 2jshA2 GLN 15 HG2 0.02 -0.03 0.09 -0.04 2.40 2.44 2jshA2 GLN 15 HG3 0.06 0.00 0.06 -0.04 2.39 2.47 2jshA2 GLN 15 HE21 0.02 -0.00 0.01 -0.04 6.97 6.96 2jshA2 GLN 15 HE22 0.01 -0.08 -0.01 -0.04 7.69 7.57 2jshA2 TYR 16 H 0.42 0.63 -0.66 -0.55 8.29 8.12 2jshA2 TYR 16 HA 0.01 -0.02 0.33 -0.75 4.56 4.13 2jshA2 TYR 16 HB2 0.01 -0.03 0.03 -0.04 3.06 3.03 2jshA2 TYR 16 HB3 0.01 0.13 0.06 -0.04 2.98 3.14 2jshA2 TYR 16 HD2 0.01 0.01 0.07 -0.04 7.15 7.20 2jshA2 TYR 16 HE2 0.01 -0.02 -0.00 -0.04 6.85 6.80 2jshA2 GLN 17 H -0.00 0.16 0.16 -0.55 8.47 8.24 2jshA2 GLN 17 HA -0.05 0.17 0.34 -0.75 4.36 4.06 2jshA2 GLN 17 HB2 -0.12 -0.01 0.14 -0.04 2.15 2.11 2jshA2 GLN 17 HB3 -0.17 -0.05 -0.08 -0.04 2.02 1.67 2jshA2 GLN 17 HG2 -0.67 0.40 -0.15 -0.04 2.40 1.94 2jshA2 GLN 17 HG3 -0.25 -0.05 0.07 -0.04 2.39 2.12 2jshA2 GLN 17 HE21 -0.21 0.00 -0.02 -0.04 6.97 6.69 2jshA2 GLN 17 HE22 -0.11 -0.03 -0.03 -0.04 7.69 7.48 2jshA2 GLN 18 H -0.03 0.39 -0.95 -0.55 8.47 7.32 2jshA2 GLN 18 HA -0.01 0.16 0.43 -0.75 4.36 4.19 2jshA2 GLN 18 HB2 0.05 -0.02 -0.19 -0.04 2.15 1.95 2jshA2 GLN 18 HB3 0.01 -0.21 0.08 -0.04 2.02 1.85 2jshA2 GLN 18 HG2 0.04 -0.03 0.05 -0.04 2.40 2.42 2jshA2 GLN 18 HG3 0.01 -0.01 0.10 -0.04 2.39 2.45 2jshA2 GLN 18 HE21 0.11 -0.01 0.05 -0.04 6.97 7.07 2jshA2 GLN 18 HE22 0.04 -0.01 0.00 -0.04 7.69 7.69 2jshA2 HIS 19 H 0.05 0.14 -0.72 -0.55 8.41 7.34 2jshA2 HIS 19 HA -0.02 -0.33 0.20 -0.75 4.63 3.73 2jshA2 HIS 19 HB2 -0.02 -0.04 0.09 -0.04 3.26 3.25 2jshA2 HIS 19 HB3 -0.04 0.09 -0.13 -0.04 3.20 3.07 2jshA2 HIS 19 HD2 -0.02 -0.04 0.08 -0.04 6.97 6.95 2jshA2 HIS 19 HE1 -0.02 -0.04 -0.01 -0.04 7.75 7.64 2jshA2 GLY 20 H -0.06 -0.23 -0.48 -0.55 8.43 7.12 2jshA2 GLY 20 HA2 -0.22 0.23 0.87 -0.51 4.01 4.38 2jshA2 GLY 20 HA3 -0.14 0.05 0.22 -0.51 4.01 3.63 2jshA2 ARG 21 H -0.02 -0.02 0.10 -0.55 8.46 7.97 2jshA2 ARG 21 HA -0.01 0.39 0.89 -0.75 4.34 4.85 2jshA2 ARG 21 HB2 0.01 -0.02 0.29 -0.04 1.90 2.14 2jshA2 ARG 21 HB3 0.02 -0.06 0.10 -0.04 1.80 1.82 2jshA2 ARG 21 HG2 0.01 -0.17 -0.08 -0.04 1.67 1.39 2jshA2 ARG 21 HG3 0.01 0.07 0.05 -0.04 1.67 1.76 2jshA2 ARG 21 HD2 -0.01 0.11 0.02 -0.04 3.22 3.30 2jshA2 ARG 21 HD3 -0.02 0.17 -0.33 -0.04 3.22 3.00 2jshA2 ALA 22 H 0.02 0.18 0.14 -0.55 8.40 8.20 2jshA2 ALA 22 HA 0.02 0.13 0.43 -0.75 4.34 4.16 2jshA2 ALA 22 HB3 0.03 0.00 0.02 -0.04 1.41 1.43 2jshA2 LEU 23 H 0.01 -0.21 -0.53 -0.55 8.37 7.09 2jshA2 LEU 23 HA 0.02 0.06 -0.12 -0.75 4.35 3.55 2jshA2 LEU 23 HB2 0.02 0.01 -0.06 -0.04 1.64 1.58 2jshA2 LEU 23 HB3 0.02 0.12 -0.57 -0.04 1.64 1.17 2jshA2 LEU 23 HG 0.02 -0.07 0.16 -0.04 1.64 1.70 2jshA2 LEU 23 HD13 0.02 -0.02 0.02 -0.04 0.93 0.90 2jshA2 LEU 23 HD23 0.02 -0.03 0.04 -0.04 0.89 0.87