============================================================================= 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 0.903 -7.784 0.153 -99.200 -91.000 PHE 5 1.000 7.852 -1.346 0.667 -99.200 -91.000 TYR 16 0.840 -3.579 -2.566 -18.550 -99.200 -91.000 HIS 19 0.900 -5.451 -2.200 -8.293 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jshA1 PHE 1 HA -0.09 0.01 0.16 -0.75 4.62 3.93 2jshA1 PHE 1 HB2 -0.05 0.01 0.04 -0.04 3.15 3.11 2jshA1 PHE 1 HB3 -0.05 -0.12 0.09 -0.04 3.06 2.94 2jshA1 PHE 1 HD2 -0.06 -0.03 -0.05 -0.04 7.28 7.10 2jshA1 PHE 1 HE2 -0.04 -0.01 -0.04 -0.04 7.38 7.25 2jshA1 PHE 1 HZ -0.04 -0.01 -0.03 -0.04 7.32 7.20 2jshA1 ASN 2 H 0.28 0.06 0.05 -0.55 8.53 8.37 2jshA1 ASN 2 HA -0.10 -0.06 0.32 -0.75 4.76 4.17 2jshA1 ASN 2 HB2 -0.00 -0.01 -0.06 -0.04 2.88 2.76 2jshA1 ASN 2 HB3 0.10 -0.03 0.11 -0.04 2.79 2.92 2jshA1 ASN 2 HD21 -0.03 0.08 -0.08 -0.04 7.03 6.96 2jshA1 ASN 2 HD22 0.02 0.03 -0.03 -0.04 7.74 7.72 2jshA1 ALA 3 H -0.36 0.02 0.19 -0.55 8.40 7.70 2jshA1 ALA 3 HA -0.91 -0.08 0.42 -0.75 4.34 3.03 2jshA1 ALA 3 HB3 -0.05 -0.00 -0.03 -0.04 1.41 1.28 2jshA1 PRO 4 HA -0.32 0.26 0.49 -0.51 4.44 4.36 2jshA1 PRO 4 HB2 -0.32 -0.02 0.10 -0.04 2.28 2.00 2jshA1 PRO 4 HB3 -0.46 0.09 0.12 -0.04 2.02 1.74 2jshA1 PRO 4 HG2 -0.52 -0.05 0.02 -0.04 2.03 1.43 2jshA1 PRO 4 HG3 -0.82 0.01 0.02 -0.04 2.03 1.20 2jshA1 PRO 4 HD2 -1.52 -0.05 0.19 -0.04 3.68 2.26 2jshA1 PRO 4 HD3 -0.78 -0.06 0.17 -0.04 3.65 2.95 2jshA1 PHE 5 H -0.94 -0.14 -0.66 -0.55 8.34 6.05 2jshA1 PHE 5 HA -0.06 0.12 0.34 -0.75 4.62 4.27 2jshA1 PHE 5 HB2 -0.04 -0.10 0.15 -0.04 3.15 3.11 2jshA1 PHE 5 HB3 -0.04 0.01 0.17 -0.04 3.06 3.16 2jshA1 PHE 5 HD2 -0.05 0.04 0.01 -0.04 7.28 7.23 2jshA1 PHE 5 HE2 -0.05 0.02 0.04 -0.04 7.38 7.35 2jshA1 PHE 5 HZ -0.04 0.01 0.04 -0.04 7.32 7.29 2jshA1 ASP 6 H 0.19 0.08 0.10 -0.55 8.40 8.22 2jshA1 ASP 6 HA 0.03 0.19 0.41 -0.75 4.63 4.51 2jshA1 ASP 6 HB2 0.05 -0.03 0.08 -0.04 2.71 2.77 2jshA1 ASP 6 HB3 0.03 -0.04 0.09 -0.04 2.70 2.73 2jshA1 VAL 7 H 0.08 -0.02 -0.66 -0.55 8.24 7.09 2jshA1 VAL 7 HA 0.02 -0.08 0.57 -0.75 4.13 3.88 2jshA1 VAL 7 HB -0.04 0.54 0.15 -0.04 2.12 2.72 2jshA1 VAL 7 HG13 0.01 -0.02 0.01 -0.04 0.97 0.93 2jshA1 VAL 7 HG23 0.14 -0.07 -0.00 -0.04 0.95 0.98 2jshA1 GLY 8 H -0.01 -0.02 0.23 -0.55 8.43 8.09 2jshA1 GLY 8 HA2 -0.02 -0.02 0.29 -0.51 4.01 3.75 2jshA1 GLY 8 HA3 -0.04 0.38 0.76 -0.51 4.01 4.59 2jshA1 ILE 9 H -0.01 0.26 0.09 -0.55 8.25 8.04 2jshA1 ILE 9 HA -0.01 0.09 0.47 -0.75 4.18 3.98 2jshA1 ILE 9 HB 0.00 0.31 0.17 -0.04 1.89 2.34 2jshA1 ILE 9 HG12 -0.00 -0.14 0.01 -0.04 1.49 1.32 2jshA1 ILE 9 HG13 -0.00 0.16 -0.08 -0.04 1.21 1.24 2jshA1 ILE 9 HG23 0.00 -0.02 -0.10 -0.04 0.93 0.77 2jshA1 ILE 9 HD13 0.00 0.00 0.02 -0.04 0.88 0.86 2jshA1 LYS 10 H -0.00 0.03 -0.26 -0.55 8.42 7.64 2jshA1 LYS 10 HA 0.00 0.08 0.35 -0.75 4.32 4.00 2jshA1 LYS 10 HB2 -0.00 0.00 0.01 -0.04 1.87 1.84 2jshA1 LYS 10 HB3 0.00 0.06 0.04 -0.04 1.79 1.85 2jshA1 LYS 10 HG2 0.00 0.05 0.05 -0.04 1.46 1.52 2jshA1 LYS 10 HG3 0.00 -0.02 0.04 -0.04 1.46 1.44 2jshA1 LYS 10 HD2 0.00 0.06 0.02 -0.04 1.69 1.73 2jshA1 LYS 10 HD3 0.00 0.04 0.03 -0.04 1.68 1.71 2jshA1 LYS 10 HE2 0.00 0.07 0.09 -0.04 2.99 3.11 2jshA1 LYS 10 HE3 0.00 -0.08 0.13 -0.04 2.99 2.99 2jshA1 LEU 11 H -0.00 0.24 -0.93 -0.55 8.37 7.12 2jshA1 LEU 11 HA 0.01 0.14 0.69 -0.75 4.35 4.44 2jshA1 LEU 11 HB2 0.01 -0.04 0.19 -0.04 1.64 1.75 2jshA1 LEU 11 HB3 0.01 0.08 0.01 -0.04 1.64 1.70 2jshA1 LEU 11 HG -0.00 0.05 -0.03 -0.04 1.64 1.61 2jshA1 LEU 11 HD13 0.00 -0.04 -0.28 -0.04 0.93 0.56 2jshA1 LEU 11 HD23 -0.01 -0.05 -0.08 -0.04 0.89 0.71 2jshA1 SER 12 H 0.01 0.49 -0.02 -0.55 8.46 8.39 2jshA1 SER 12 HA -0.01 0.11 0.65 -0.75 4.49 4.49 2jshA1 SER 12 HB2 -0.00 0.07 0.08 -0.04 3.95 4.05 2jshA1 SER 12 HB3 0.00 0.15 0.24 -0.04 3.93 4.28 2jshA1 GLY 13 H 0.02 0.21 0.10 -0.55 8.43 8.20 2jshA1 GLY 13 HA2 0.04 0.04 0.33 -0.51 4.01 3.91 2jshA1 GLY 13 HA3 0.03 0.09 0.30 -0.51 4.01 3.91 2jshA1 ALA 14 H 0.04 -0.11 -1.06 -0.55 8.40 6.72 2jshA1 ALA 14 HA 0.09 0.13 0.48 -0.75 4.34 4.28 2jshA1 ALA 14 HB3 0.04 0.02 -0.02 -0.04 1.41 1.41 2jshA1 GLN 15 H 0.02 0.36 0.01 -0.55 8.47 8.32 2jshA1 GLN 15 HA -0.05 0.04 0.36 -0.75 4.36 3.96 2jshA1 GLN 15 HB2 -0.04 0.17 0.35 -0.04 2.15 2.59 2jshA1 GLN 15 HB3 -0.10 -0.32 -0.01 -0.04 2.02 1.55 2jshA1 GLN 15 HG2 -0.10 -0.11 0.06 -0.04 2.40 2.21 2jshA1 GLN 15 HG3 -0.11 0.06 0.13 -0.04 2.39 2.43 2jshA1 GLN 15 HE21 -0.02 -0.03 0.05 -0.04 6.97 6.94 2jshA1 GLN 15 HE22 -0.03 -0.01 0.05 -0.04 7.69 7.66 2jshA1 TYR 16 H 0.07 0.21 -0.58 -0.55 8.29 7.44 2jshA1 TYR 16 HA 0.01 -0.11 0.32 -0.75 4.56 4.02 2jshA1 TYR 16 HB2 0.01 -0.10 0.04 -0.04 3.06 2.97 2jshA1 TYR 16 HB3 0.01 0.33 -0.15 -0.04 2.98 3.12 2jshA1 TYR 16 HD2 0.01 0.06 -0.24 -0.04 7.15 6.95 2jshA1 TYR 16 HE2 0.01 -0.07 -0.01 -0.04 6.85 6.74 2jshA1 GLN 17 H 0.09 0.11 0.06 -0.55 8.47 8.19 2jshA1 GLN 17 HA 0.03 -0.06 0.28 -0.75 4.36 3.85 2jshA1 GLN 17 HB2 0.07 0.01 0.15 -0.04 2.15 2.34 2jshA1 GLN 17 HB3 0.15 -0.02 0.01 -0.04 2.02 2.12 2jshA1 GLN 17 HG2 0.07 0.41 -0.32 -0.04 2.40 2.52 2jshA1 GLN 17 HG3 0.07 -0.02 0.11 -0.04 2.39 2.50 2jshA1 GLN 17 HE21 0.14 -0.02 -0.02 -0.04 6.97 7.03 2jshA1 GLN 17 HE22 0.15 0.01 0.00 -0.04 7.69 7.81 2jshA1 GLN 18 H -0.13 -0.18 -1.00 -0.55 8.47 6.61 2jshA1 GLN 18 HA -0.17 0.29 0.56 -0.75 4.36 4.29 2jshA1 GLN 18 HB2 -0.30 0.25 -0.18 -0.04 2.15 1.88 2jshA1 GLN 18 HB3 -0.14 -0.33 -0.05 -0.04 2.02 1.47 2jshA1 GLN 18 HG2 -0.12 -0.06 0.07 -0.04 2.40 2.25 2jshA1 GLN 18 HG3 -0.10 0.03 0.15 -0.04 2.39 2.43 2jshA1 GLN 18 HE21 -0.07 -0.06 0.06 -0.04 6.97 6.85 2jshA1 GLN 18 HE22 -0.07 -0.00 0.05 -0.04 7.69 7.63 2jshA1 HIS 19 H 0.04 -0.07 -0.61 -0.55 8.41 7.22 2jshA1 HIS 19 HA -0.03 -0.25 0.17 -0.75 4.63 3.77 2jshA1 HIS 19 HB2 -0.02 0.03 0.07 -0.04 3.26 3.30 2jshA1 HIS 19 HB3 -0.03 0.06 -0.17 -0.04 3.20 3.01 2jshA1 HIS 19 HD2 -0.01 -0.03 0.08 -0.04 6.97 6.96 2jshA1 HIS 19 HE1 -0.02 -0.04 -0.01 -0.04 7.75 7.64 2jshA1 GLY 20 H -0.11 -0.38 -0.53 -0.55 8.43 6.86 2jshA1 GLY 20 HA2 -0.25 0.28 0.82 -0.51 4.01 4.34 2jshA1 GLY 20 HA3 -0.20 0.10 0.19 -0.51 4.01 3.59 2jshA1 ARG 21 H -0.08 -0.10 0.02 -0.55 8.46 7.75 2jshA1 ARG 21 HA -0.05 0.42 0.69 -0.75 4.34 4.65 2jshA1 ARG 21 HB2 -0.04 -0.06 0.22 -0.04 1.90 1.98 2jshA1 ARG 21 HB3 -0.02 -0.10 0.06 -0.04 1.80 1.69 2jshA1 ARG 21 HG2 -0.03 0.04 -0.20 -0.04 1.67 1.45 2jshA1 ARG 21 HG3 -0.03 -0.10 -0.37 -0.04 1.67 1.13 2jshA1 ARG 21 HD2 -0.05 0.07 -0.06 -0.04 3.22 3.14 2jshA1 ARG 21 HD3 -0.06 0.20 -0.32 -0.04 3.22 2.99 2jshA1 ALA 22 H -0.02 0.05 0.06 -0.55 8.40 7.94 2jshA1 ALA 22 HA -0.00 0.23 0.47 -0.75 4.34 4.28 2jshA1 ALA 22 HB3 0.01 -0.00 0.02 -0.04 1.41 1.40 2jshA1 LEU 23 H -0.03 -0.14 -0.77 -0.55 8.37 6.89 2jshA1 LEU 23 HA -0.00 0.04 -0.18 -0.75 4.35 3.45 2jshA1 LEU 23 HB2 0.00 0.20 -0.56 -0.04 1.64 1.25 2jshA1 LEU 23 HB3 0.02 -0.00 0.01 -0.04 1.64 1.63 2jshA1 LEU 23 HG -0.03 0.09 -0.35 -0.04 1.64 1.31 2jshA1 LEU 23 HD13 -0.00 0.02 -0.15 -0.04 0.93 0.76 2jshA1 LEU 23 HD23 0.02 0.00 -0.10 -0.04 0.89 0.77