============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 4 1.000 -8.311 1.299 -2.623 -99.200 -91.000 TYR 11 0.840 0.330 -1.479 4.425 -99.200 -91.000 HIS 22 0.900 3.199 -0.131 2.340 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvxA2 SER 1 HA -0.06 -0.01 0.19 -0.75 4.49 3.86 2jvxA2 SER 1 HB2 -0.04 0.02 -0.00 -0.04 3.95 3.89 2jvxA2 SER 1 HB3 -0.03 0.02 0.05 -0.04 3.93 3.92 2jvxA2 SER 2 H -0.08 0.14 0.03 -0.55 8.46 8.00 2jvxA2 SER 2 HA -0.32 0.16 0.90 -0.75 4.49 4.48 2jvxA2 SER 2 HB2 -0.03 0.10 0.31 -0.04 3.95 4.29 2jvxA2 SER 2 HB3 -0.40 -0.04 0.14 -0.04 3.93 3.59 2jvxA2 ASP 3 H -0.27 0.30 -0.22 -0.55 8.40 7.67 2jvxA2 ASP 3 HA -0.11 0.19 0.53 -0.75 4.63 4.47 2jvxA2 ASP 3 HB2 -0.12 0.01 0.07 -0.04 2.71 2.63 2jvxA2 ASP 3 HB3 -0.09 -0.05 -0.10 -0.04 2.70 2.43 2jvxA2 PHE 4 H -0.01 0.69 0.11 -0.55 8.34 8.58 2jvxA2 PHE 4 HA 0.01 0.03 0.51 -0.75 4.62 4.42 2jvxA2 PHE 4 HB2 0.03 0.02 0.09 -0.04 3.15 3.24 2jvxA2 PHE 4 HB3 0.03 0.01 -0.01 -0.04 3.06 3.05 2jvxA2 PHE 4 HD2 0.01 0.11 -0.22 -0.04 7.28 7.15 2jvxA2 PHE 4 HE2 0.01 0.05 -0.00 -0.04 7.38 7.39 2jvxA2 PHE 4 HZ 0.01 -0.02 0.01 -0.04 7.32 7.28 2jvxA2 CYS 5 H 0.11 0.14 0.23 -0.55 8.50 8.43 2jvxA2 CYS 5 HA 0.07 0.23 0.90 -0.75 4.58 5.02 2jvxA2 CYS 5 HB2 0.04 -0.04 0.07 -0.04 2.97 3.01 2jvxA2 CYS 5 HB3 0.04 0.04 0.03 -0.04 2.97 3.04 2jvxA2 CYS 6 H 0.13 0.75 0.40 -0.55 8.50 9.23 2jvxA2 CYS 6 HA 0.14 0.10 0.58 -0.75 4.58 4.65 2jvxA2 CYS 6 HB2 0.20 0.00 0.09 -0.04 2.97 3.22 2jvxA2 CYS 6 HB3 0.17 0.06 0.24 -0.04 2.97 3.40 2jvxA2 PRO 7 HA 0.05 0.08 0.34 -0.51 4.44 4.40 2jvxA2 PRO 7 HB2 0.03 0.02 0.24 -0.04 2.28 2.53 2jvxA2 PRO 7 HB3 0.04 0.01 0.13 -0.04 2.02 2.16 2jvxA2 PRO 7 HG2 0.04 0.04 0.03 -0.04 2.03 2.10 2jvxA2 PRO 7 HG3 0.05 0.01 0.10 -0.04 2.03 2.14 2jvxA2 PRO 7 HD2 0.08 0.05 0.16 -0.04 3.68 3.93 2jvxA2 PRO 7 HD3 0.08 0.28 0.33 -0.04 3.65 4.30 2jvxA2 LYS 8 H 0.07 0.46 -0.52 -0.55 8.42 7.88 2jvxA2 LYS 8 HA 0.03 0.14 0.76 -0.75 4.32 4.49 2jvxA2 LYS 8 HB2 0.03 0.03 -0.29 -0.04 1.87 1.59 2jvxA2 LYS 8 HB3 0.06 -0.09 -0.13 -0.04 1.79 1.59 2jvxA2 LYS 8 HG2 0.00 0.09 -0.16 -0.04 1.46 1.35 2jvxA2 LYS 8 HG3 0.02 0.00 -0.21 -0.04 1.46 1.24 2jvxA2 LYS 8 HD2 0.02 -0.05 0.10 -0.04 1.69 1.72 2jvxA2 LYS 8 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.61 2jvxA2 LYS 8 HE2 0.01 -0.10 0.02 -0.04 2.99 2.88 2jvxA2 LYS 8 HE3 0.00 -0.09 0.03 -0.04 2.99 2.89 2jvxA2 CYS 9 H 0.10 0.15 0.12 -0.55 8.50 8.32 2jvxA2 CYS 9 HA 0.06 0.17 0.70 -0.75 4.58 4.75 2jvxA2 CYS 9 HB2 0.08 -0.07 0.06 -0.04 2.97 3.00 2jvxA2 CYS 9 HB3 0.07 0.14 -0.20 -0.04 2.97 2.93 2jvxA2 GLN 10 H 0.06 0.15 0.09 -0.55 8.47 8.23 2jvxA2 GLN 10 HA 0.05 0.12 0.59 -0.75 4.36 4.37 2jvxA2 GLN 10 HB2 0.03 0.02 0.10 -0.04 2.15 2.26 2jvxA2 GLN 10 HB3 0.04 -0.01 0.23 -0.04 2.02 2.24 2jvxA2 GLN 10 HG2 0.01 -0.01 0.01 -0.04 2.40 2.38 2jvxA2 GLN 10 HG3 0.00 -0.01 -0.12 -0.04 2.39 2.22 2jvxA2 GLN 10 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 2jvxA2 GLN 10 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.61 2jvxA2 TYR 11 H 0.09 0.43 0.30 -0.55 8.29 8.55 2jvxA2 TYR 11 HA -0.08 0.08 0.54 -0.75 4.56 4.34 2jvxA2 TYR 11 HB2 -0.16 0.07 -0.21 -0.04 3.06 2.72 2jvxA2 TYR 11 HB3 -0.29 -0.04 0.00 -0.04 2.98 2.61 2jvxA2 TYR 11 HD2 -0.25 -0.01 -0.16 -0.04 7.15 6.69 2jvxA2 TYR 11 HE2 -0.09 -0.04 -0.12 -0.04 6.85 6.56 2jvxA2 GLN 12 H -0.52 0.21 0.11 -0.55 8.47 7.72 2jvxA2 GLN 12 HA -0.05 0.31 0.94 -0.75 4.36 4.81 2jvxA2 GLN 12 HB2 -0.16 -0.02 -0.00 -0.04 2.15 1.92 2jvxA2 GLN 12 HB3 -0.09 0.04 -0.20 -0.04 2.02 1.72 2jvxA2 GLN 12 HG2 -0.04 0.07 -0.23 -0.04 2.40 2.16 2jvxA2 GLN 12 HG3 -0.09 -0.11 -0.27 -0.04 2.39 1.88 2jvxA2 GLN 12 HE21 -0.05 0.09 -0.09 -0.04 6.97 6.88 2jvxA2 GLN 12 HE22 -0.05 -0.01 -0.06 -0.04 7.69 7.53 2jvxA2 ALA 13 H 0.06 0.92 0.22 -0.55 8.40 9.05 2jvxA2 ALA 13 HA -0.06 0.20 0.96 -0.75 4.34 4.70 2jvxA2 ALA 13 HB3 0.21 -0.02 -0.02 -0.04 1.41 1.53 2jvxA2 PRO 14 HA 0.04 0.32 0.52 -0.51 4.44 4.80 2jvxA2 PRO 14 HB2 0.05 -0.03 0.00 -0.04 2.28 2.26 2jvxA2 PRO 14 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 2jvxA2 PRO 14 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 2jvxA2 PRO 14 HG3 -0.02 0.09 0.04 -0.04 2.03 2.10 2jvxA2 PRO 14 HD2 0.04 -0.00 0.24 -0.04 3.68 3.92 2jvxA2 PRO 14 HD3 -0.03 0.26 0.26 -0.04 3.65 4.09 2jvxA2 ASP 15 H 0.12 0.09 -0.07 -0.55 8.40 7.99 2jvxA2 ASP 15 HA 0.16 0.26 0.97 -0.75 4.63 5.26 2jvxA2 ASP 15 HB2 0.06 0.12 0.04 -0.04 2.71 2.88 2jvxA2 ASP 15 HB3 0.05 -0.08 0.10 -0.04 2.70 2.72 2jvxA2 MET 16 H -0.13 0.22 0.17 -0.55 8.47 8.19 2jvxA2 MET 16 HA -0.82 0.17 0.36 -0.75 4.52 3.47 2jvxA2 MET 16 HB2 -0.80 0.08 0.14 -0.04 2.15 1.53 2jvxA2 MET 16 HB3 -0.28 -0.03 0.13 -0.04 2.03 1.81 2jvxA2 MET 16 HG2 -0.68 0.03 0.05 -0.04 2.63 2.00 2jvxA2 MET 16 HG3 -0.37 0.05 0.02 -0.04 2.56 2.21 2jvxA2 MET 16 HE3 -0.10 0.02 -0.02 -0.04 2.10 1.96 2jvxA2 ASP 17 H -0.09 0.09 -0.06 -0.55 8.40 7.79 2jvxA2 ASP 17 HA -0.06 0.13 0.39 -0.75 4.63 4.34 2jvxA2 ASP 17 HB2 -0.02 -0.03 0.07 -0.04 2.71 2.68 2jvxA2 ASP 17 HB3 -0.02 0.07 -0.01 -0.04 2.70 2.70 2jvxA2 THR 18 H 0.00 0.02 -0.31 -0.55 8.28 7.44 2jvxA2 THR 18 HA 0.05 0.07 0.34 -0.75 4.39 4.10 2jvxA2 THR 18 HB 0.09 0.12 0.07 -0.04 4.32 4.56 2jvxA2 THR 18 HG23 0.12 0.02 -0.03 -0.04 1.22 1.29 2jvxA2 LEU 19 H 0.04 0.36 -0.40 -0.55 8.37 7.82 2jvxA2 LEU 19 HA 0.19 0.05 0.39 -0.75 4.35 4.22 2jvxA2 LEU 19 HB2 0.15 0.05 0.06 -0.04 1.64 1.85 2jvxA2 LEU 19 HB3 -0.00 0.15 0.11 -0.04 1.64 1.85 2jvxA2 LEU 19 HG 0.11 -0.04 -0.30 -0.04 1.64 1.37 2jvxA2 LEU 19 HD13 0.21 0.03 -0.17 -0.04 0.93 0.96 2jvxA2 LEU 19 HD23 0.14 0.01 -0.25 -0.04 0.89 0.74 2jvxA2 GLN 20 H -0.01 0.40 -0.12 -0.55 8.47 8.19 2jvxA2 GLN 20 HA 0.01 0.05 0.39 -0.75 4.36 4.05 2jvxA2 GLN 20 HB2 -0.04 0.04 0.13 -0.04 2.15 2.24 2jvxA2 GLN 20 HB3 -0.02 0.04 0.12 -0.04 2.02 2.12 2jvxA2 GLN 20 HG2 -0.03 -0.02 -0.01 -0.04 2.40 2.30 2jvxA2 GLN 20 HG3 -0.02 -0.00 -0.07 -0.04 2.39 2.26 2jvxA2 GLN 20 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.94 2jvxA2 GLN 20 HE22 -0.02 0.00 -0.01 -0.04 7.69 7.63 2jvxA2 ILE 21 H 0.01 0.65 -0.14 -0.55 8.25 8.23 2jvxA2 ILE 21 HA -0.01 0.02 0.42 -0.75 4.18 3.85 2jvxA2 ILE 21 HB 0.03 0.12 0.11 -0.04 1.89 2.11 2jvxA2 ILE 21 HG12 -0.00 -0.03 -0.01 -0.04 1.49 1.41 2jvxA2 ILE 21 HG13 0.00 0.27 0.01 -0.04 1.21 1.45 2jvxA2 ILE 21 HG23 0.00 -0.01 -0.10 -0.04 0.93 0.78 2jvxA2 ILE 21 HD13 0.01 -0.04 -0.09 -0.04 0.88 0.72 2jvxA2 HIS 22 H 0.08 0.49 -0.25 -0.55 8.41 8.19 2jvxA2 HIS 22 HA -0.15 0.01 0.40 -0.75 4.63 4.14 2jvxA2 HIS 22 HB2 -0.31 -0.04 0.07 -0.04 3.26 2.94 2jvxA2 HIS 22 HB3 -0.12 0.16 0.21 -0.04 3.20 3.41 2jvxA2 HIS 22 HD2 -0.11 0.03 -0.13 -0.04 6.97 6.71 2jvxA2 HIS 22 HE1 -0.32 -0.03 -0.11 -0.04 7.75 7.25 2jvxA2 VAL 23 H 0.02 0.65 -0.09 -0.55 8.24 8.28 2jvxA2 VAL 23 HA -0.22 0.01 0.25 -0.75 4.13 3.41 2jvxA2 VAL 23 HB -0.01 0.04 0.12 -0.04 2.12 2.24 2jvxA2 VAL 23 HG13 -0.02 -0.00 -0.07 -0.04 0.97 0.85 2jvxA2 VAL 23 HG23 0.11 0.06 0.01 -0.04 0.95 1.09 2jvxA2 MET 24 H -0.07 0.50 -0.26 -0.55 8.47 8.10 2jvxA2 MET 24 HA -0.06 0.07 0.48 -0.75 4.52 4.26 2jvxA2 MET 24 HB2 -0.05 0.07 0.11 -0.04 2.15 2.25 2jvxA2 MET 24 HB3 -0.04 -0.06 0.03 -0.04 2.03 1.92 2jvxA2 MET 24 HG2 -0.03 -0.03 0.02 -0.04 2.63 2.54 2jvxA2 MET 24 HG3 -0.03 0.21 0.06 -0.04 2.56 2.76 2jvxA2 MET 24 HE3 -0.02 -0.02 -0.03 -0.04 2.10 1.99 2jvxA2 GLU 25 H -0.13 0.42 -0.28 -0.55 8.60 8.06 2jvxA2 GLU 25 HA -0.08 0.09 0.67 -0.75 4.29 4.21 2jvxA2 GLU 25 HB2 -0.07 -0.01 0.07 -0.04 2.09 2.04 2jvxA2 GLU 25 HB3 -0.13 0.05 0.08 -0.04 1.99 1.95 2jvxA2 GLU 25 HG2 -0.05 -0.06 0.04 -0.04 2.34 2.24 2jvxA2 GLU 25 HG3 -0.07 -0.06 0.15 -0.04 2.34 2.32 2jvxA2 CYS 26 H -0.22 0.18 -0.80 -0.55 8.50 7.11 2jvxA2 CYS 26 HA -0.29 -0.07 0.60 -0.75 4.58 4.06 2jvxA2 CYS 26 HB2 -0.91 0.02 -0.20 -0.04 2.97 1.83 2jvxA2 CYS 26 HB3 -0.26 0.23 0.22 -0.04 2.97 3.12 2jvxA2 ILE 27 H -0.10 0.21 0.10 -0.55 8.25 7.91 2jvxA2 ILE 27 HA -0.05 0.17 0.57 -0.75 4.18 4.11 2jvxA2 ILE 27 HB -0.04 -0.11 0.14 -0.04 1.89 1.85 2jvxA2 ILE 27 HG12 -0.03 -0.05 0.01 -0.04 1.49 1.38 2jvxA2 ILE 27 HG13 -0.04 0.05 -0.03 -0.04 1.21 1.15 2jvxA2 ILE 27 HG23 -0.02 -0.00 -0.15 -0.04 0.93 0.71 2jvxA2 ILE 27 HD13 -0.06 0.00 -0.08 -0.04 0.88 0.70 2jvxA2 GLU 28 H -0.04 0.02 -0.04 -0.55 8.60 7.99 2jvxA2 GLU 28 HA -0.01 0.29 0.65 -0.75 4.29 4.46 2jvxA2 GLU 28 HB2 -0.00 -0.02 0.05 -0.04 2.09 2.08 2jvxA2 GLU 28 HB3 0.00 0.03 0.03 -0.04 1.99 2.01 2jvxA2 GLU 28 HG2 -0.01 0.09 -0.14 -0.04 2.34 2.24 2jvxA2 GLU 28 HG3 -0.01 -0.04 -0.09 -0.04 2.34 2.15