============================================================================= 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 5.445 -1.504 8.767 -99.200 -91.000 PHE 5 1.000 9.389 0.879 1.178 -99.200 -91.000 TYR 16 0.840 -3.262 -2.231 -19.059 -99.200 -91.000 HIS 19 0.900 -5.598 -2.615 -8.886 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jshA20 PHE 1 HA 0.12 -0.04 0.09 -0.75 4.62 4.04 2jshA20 PHE 1 HB2 0.04 -0.01 0.03 -0.04 3.15 3.17 2jshA20 PHE 1 HB3 -0.00 -0.00 -0.06 -0.04 3.06 2.96 2jshA20 PHE 1 HD2 0.02 0.00 0.01 -0.04 7.28 7.27 2jshA20 PHE 1 HE2 0.00 -0.00 0.01 -0.04 7.38 7.35 2jshA20 PHE 1 HZ -0.00 -0.00 0.01 -0.04 7.32 7.29 2jshA20 ASN 2 H -0.39 0.28 0.02 -0.55 8.53 7.89 2jshA20 ASN 2 HA -0.42 0.11 0.84 -0.75 4.76 4.53 2jshA20 ASN 2 HB2 -0.37 0.05 -0.13 -0.04 2.88 2.39 2jshA20 ASN 2 HB3 -0.26 -0.01 0.01 -0.04 2.79 2.48 2jshA20 ASN 2 HD21 -0.15 -0.05 0.00 -0.04 7.03 6.79 2jshA20 ASN 2 HD22 -0.40 0.25 -0.25 -0.04 7.74 7.30 2jshA20 ALA 3 H -0.31 0.15 0.11 -0.55 8.40 7.80 2jshA20 ALA 3 HA -0.08 0.03 0.31 -0.75 4.34 3.84 2jshA20 ALA 3 HB3 -0.10 -0.00 0.09 -0.04 1.41 1.36 2jshA20 PRO 4 HA -0.05 -0.03 0.50 -0.51 4.44 4.35 2jshA20 PRO 4 HB2 -0.09 0.13 0.14 -0.04 2.28 2.41 2jshA20 PRO 4 HB3 -0.07 -0.02 0.06 -0.04 2.02 1.94 2jshA20 PRO 4 HG2 -0.15 0.07 0.05 -0.04 2.03 1.96 2jshA20 PRO 4 HG3 -0.11 0.01 0.05 -0.04 2.03 1.93 2jshA20 PRO 4 HD2 -0.29 -0.02 -0.18 -0.04 3.68 3.15 2jshA20 PRO 4 HD3 -0.17 0.04 0.11 -0.04 3.65 3.59 2jshA20 PHE 5 H 0.14 0.29 0.25 -0.55 8.34 8.46 2jshA20 PHE 5 HA -0.01 0.18 0.56 -0.75 4.62 4.60 2jshA20 PHE 5 HB2 -0.01 -0.15 0.29 -0.04 3.15 3.25 2jshA20 PHE 5 HB3 -0.00 -0.02 0.12 -0.04 3.06 3.12 2jshA20 PHE 5 HD2 0.00 -0.01 0.09 -0.04 7.28 7.32 2jshA20 PHE 5 HE2 0.03 -0.05 -0.06 -0.04 7.38 7.26 2jshA20 PHE 5 HZ 0.06 -0.03 -0.12 -0.04 7.32 7.20 2jshA20 ASP 6 H 0.20 0.09 0.15 -0.55 8.40 8.30 2jshA20 ASP 6 HA 0.06 0.28 0.67 -0.75 4.63 4.89 2jshA20 ASP 6 HB2 0.05 -0.03 0.03 -0.04 2.71 2.72 2jshA20 ASP 6 HB3 0.03 -0.03 0.09 -0.04 2.70 2.76 2jshA20 VAL 7 H 0.08 0.01 -0.17 -0.55 8.24 7.61 2jshA20 VAL 7 HA 0.02 -0.02 0.51 -0.75 4.13 3.88 2jshA20 VAL 7 HB 0.01 0.01 0.02 -0.04 2.12 2.13 2jshA20 VAL 7 HG13 0.06 -0.00 0.05 -0.04 0.97 1.04 2jshA20 VAL 7 HG23 0.01 0.04 -0.01 -0.04 0.95 0.95 2jshA20 GLY 8 H 0.00 -0.02 0.23 -0.55 8.43 8.10 2jshA20 GLY 8 HA2 -0.01 -0.04 0.30 -0.51 4.01 3.76 2jshA20 GLY 8 HA3 -0.02 0.29 0.74 -0.51 4.01 4.51 2jshA20 ILE 9 H 0.00 0.05 0.18 -0.55 8.25 7.93 2jshA20 ILE 9 HA -0.01 0.20 0.83 -0.75 4.18 4.45 2jshA20 ILE 9 HB 0.01 0.31 0.07 -0.04 1.89 2.24 2jshA20 ILE 9 HG12 0.01 -0.01 -0.03 -0.04 1.49 1.41 2jshA20 ILE 9 HG13 -0.00 -0.10 -0.03 -0.04 1.21 1.03 2jshA20 ILE 9 HG23 0.01 -0.04 -0.02 -0.04 0.93 0.84 2jshA20 ILE 9 HD13 0.01 0.03 -0.23 -0.04 0.88 0.65 2jshA20 LYS 10 H -0.00 0.03 0.01 -0.55 8.42 7.90 2jshA20 LYS 10 HA 0.00 0.10 0.39 -0.75 4.32 4.06 2jshA20 LYS 10 HB2 0.00 0.08 0.05 -0.04 1.87 1.95 2jshA20 LYS 10 HB3 0.00 0.01 0.13 -0.04 1.79 1.89 2jshA20 LYS 10 HG2 -0.01 -0.17 -0.06 -0.04 1.46 1.18 2jshA20 LYS 10 HG3 -0.00 0.09 -0.05 -0.04 1.46 1.45 2jshA20 LYS 10 HD2 -0.00 0.08 0.03 -0.04 1.69 1.75 2jshA20 LYS 10 HD3 -0.00 -0.19 0.11 -0.04 1.68 1.55 2jshA20 LYS 10 HE2 -0.01 0.04 0.02 -0.04 2.99 3.00 2jshA20 LYS 10 HE3 -0.01 0.01 -0.08 -0.04 2.99 2.87 2jshA20 LEU 11 H -0.01 0.10 -0.61 -0.55 8.37 7.30 2jshA20 LEU 11 HA 0.00 0.22 0.85 -0.75 4.35 4.67 2jshA20 LEU 11 HB2 -0.01 -0.04 0.15 -0.04 1.64 1.71 2jshA20 LEU 11 HB3 -0.00 0.09 -0.08 -0.04 1.64 1.61 2jshA20 LEU 11 HG -0.02 0.07 0.01 -0.04 1.64 1.66 2jshA20 LEU 11 HD13 -0.01 -0.00 -0.12 -0.04 0.93 0.76 2jshA20 LEU 11 HD23 -0.03 0.00 -0.14 -0.04 0.89 0.69 2jshA20 SER 12 H 0.00 0.63 -0.16 -0.55 8.46 8.39 2jshA20 SER 12 HA -0.01 0.09 0.58 -0.75 4.49 4.39 2jshA20 SER 12 HB2 -0.00 0.05 0.06 -0.04 3.95 4.02 2jshA20 SER 12 HB3 0.01 0.18 0.20 -0.04 3.93 4.28 2jshA20 GLY 13 H 0.02 0.22 0.07 -0.55 8.43 8.18 2jshA20 GLY 13 HA2 0.04 0.05 0.35 -0.51 4.01 3.95 2jshA20 GLY 13 HA3 0.03 0.09 0.29 -0.51 4.01 3.91 2jshA20 ALA 14 H 0.03 -0.10 -0.90 -0.55 8.40 6.88 2jshA20 ALA 14 HA 0.09 0.15 0.51 -0.75 4.34 4.33 2jshA20 ALA 14 HB3 0.03 -0.01 -0.01 -0.04 1.41 1.38 2jshA20 GLN 15 H -0.02 0.40 0.00 -0.55 8.47 8.30 2jshA20 GLN 15 HA -0.23 0.00 0.35 -0.75 4.36 3.73 2jshA20 GLN 15 HB2 -0.08 0.27 0.31 -0.04 2.15 2.60 2jshA20 GLN 15 HB3 -0.12 -0.20 0.07 -0.04 2.02 1.73 2jshA20 GLN 15 HG2 -0.11 -0.05 0.08 -0.04 2.40 2.27 2jshA20 GLN 15 HG3 -0.25 0.08 0.08 -0.04 2.39 2.26 2jshA20 GLN 15 HE21 -0.06 0.00 0.07 -0.04 6.97 6.94 2jshA20 GLN 15 HE22 -0.05 -0.03 0.04 -0.04 7.69 7.60 2jshA20 TYR 16 H 0.03 0.19 -0.70 -0.55 8.29 7.26 2jshA20 TYR 16 HA 0.02 -0.09 0.30 -0.75 4.56 4.03 2jshA20 TYR 16 HB2 0.01 -0.12 0.05 -0.04 3.06 2.96 2jshA20 TYR 16 HB3 0.01 0.27 -0.11 -0.04 2.98 3.11 2jshA20 TYR 16 HD2 0.01 0.03 -0.38 -0.04 7.15 6.77 2jshA20 TYR 16 HE2 0.01 -0.08 -0.03 -0.04 6.85 6.70 2jshA20 GLN 17 H 0.17 0.14 0.09 -0.55 8.47 8.33 2jshA20 GLN 17 HA 0.11 -0.05 0.30 -0.75 4.36 3.96 2jshA20 GLN 17 HB2 0.11 0.00 0.15 -0.04 2.15 2.37 2jshA20 GLN 17 HB3 0.21 -0.00 0.01 -0.04 2.02 2.20 2jshA20 GLN 17 HG2 0.27 0.42 -0.20 -0.04 2.40 2.85 2jshA20 GLN 17 HG3 0.14 -0.04 0.11 -0.04 2.39 2.57 2jshA20 GLN 17 HE21 0.17 -0.00 -0.00 -0.04 6.97 7.10 2jshA20 GLN 17 HE22 0.13 -0.02 -0.01 -0.04 7.69 7.74 2jshA20 GLN 18 H 0.00 -0.13 -0.90 -0.55 8.47 6.89 2jshA20 GLN 18 HA -0.01 0.31 0.43 -0.75 4.36 4.33 2jshA20 GLN 18 HB2 -0.15 0.19 -0.08 -0.04 2.15 2.06 2jshA20 GLN 18 HB3 -0.05 -0.37 0.00 -0.04 2.02 1.56 2jshA20 GLN 18 HG2 -0.08 0.03 0.05 -0.04 2.40 2.36 2jshA20 GLN 18 HG3 -0.09 -0.13 0.02 -0.04 2.39 2.15 2jshA20 GLN 18 HE21 -0.10 -0.03 0.02 -0.04 6.97 6.82 2jshA20 GLN 18 HE22 -0.01 0.03 0.03 -0.04 7.69 7.70 2jshA20 HIS 19 H 0.12 -0.06 -0.69 -0.55 8.41 7.23 2jshA20 HIS 19 HA -0.00 -0.12 0.16 -0.75 4.63 3.92 2jshA20 HIS 19 HB2 0.00 0.01 0.09 -0.04 3.26 3.32 2jshA20 HIS 19 HB3 0.00 0.06 -0.11 -0.04 3.20 3.11 2jshA20 HIS 19 HD2 -0.01 -0.03 0.06 -0.04 6.97 6.95 2jshA20 HIS 19 HE1 -0.02 -0.04 -0.03 -0.04 7.75 7.62 2jshA20 GLY 20 H -0.06 -0.43 -0.64 -0.55 8.43 6.76 2jshA20 GLY 20 HA2 -0.17 0.19 0.61 -0.51 4.01 4.13 2jshA20 GLY 20 HA3 -0.19 0.13 0.22 -0.51 4.01 3.66 2jshA20 ARG 21 H -0.06 -0.06 -0.02 -0.55 8.46 7.78 2jshA20 ARG 21 HA -0.03 0.38 0.73 -0.75 4.34 4.67 2jshA20 ARG 21 HB2 -0.04 -0.05 0.19 -0.04 1.90 1.96 2jshA20 ARG 21 HB3 -0.02 -0.11 0.09 -0.04 1.80 1.73 2jshA20 ARG 21 HG2 -0.03 -0.10 -0.01 -0.04 1.67 1.49 2jshA20 ARG 21 HG3 -0.02 0.02 0.10 -0.04 1.67 1.73 2jshA20 ARG 21 HD2 -0.04 0.15 0.03 -0.04 3.22 3.32 2jshA20 ARG 21 HD3 -0.05 0.09 -0.31 -0.04 3.22 2.91 2jshA20 ALA 22 H -0.01 0.06 0.05 -0.55 8.40 7.96 2jshA20 ALA 22 HA 0.01 0.21 0.43 -0.75 4.34 4.24 2jshA20 ALA 22 HB3 0.03 0.03 -0.04 -0.04 1.41 1.38 2jshA20 LEU 23 H -0.00 -0.18 -0.78 -0.55 8.37 6.86 2jshA20 LEU 23 HA 0.02 0.00 -0.15 -0.75 4.35 3.47 2jshA20 LEU 23 HB2 0.02 0.19 -0.32 -0.04 1.64 1.49 2jshA20 LEU 23 HB3 0.02 0.01 -0.07 -0.04 1.64 1.56 2jshA20 LEU 23 HG -0.01 0.05 -0.52 -0.04 1.64 1.12 2jshA20 LEU 23 HD13 0.01 0.03 -0.14 -0.04 0.93 0.78 2jshA20 LEU 23 HD23 -0.01 0.00 -0.17 -0.04 0.89 0.67