============================================================================= 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 -8.132 1.388 -2.469 -99.200 -91.000 TYR 11 0.840 -0.149 -1.480 4.553 -99.200 -91.000 HIS 22 0.900 3.060 0.017 2.796 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvxA1 SER 1 HA -0.05 -0.12 0.20 -0.75 4.49 3.75 2jvxA1 SER 1 HB2 -0.03 0.02 0.06 -0.04 3.95 3.96 2jvxA1 SER 1 HB3 -0.03 -0.02 -0.02 -0.04 3.93 3.83 2jvxA1 SER 2 H -0.10 0.05 0.06 -0.55 8.46 7.93 2jvxA1 SER 2 HA -0.26 -0.05 0.32 -0.75 4.49 3.75 2jvxA1 SER 2 HB2 0.01 0.22 0.23 -0.04 3.95 4.37 2jvxA1 SER 2 HB3 0.06 0.00 0.21 -0.04 3.93 4.16 2jvxA1 ASP 3 H -0.26 0.04 -0.07 -0.55 8.40 7.57 2jvxA1 ASP 3 HA -0.11 0.27 0.57 -0.75 4.63 4.61 2jvxA1 ASP 3 HB2 -0.13 -0.06 0.11 -0.04 2.71 2.59 2jvxA1 ASP 3 HB3 -0.10 -0.03 -0.09 -0.04 2.70 2.44 2jvxA1 PHE 4 H 0.08 0.84 0.13 -0.55 8.34 8.83 2jvxA1 PHE 4 HA -0.01 0.08 0.78 -0.75 4.62 4.72 2jvxA1 PHE 4 HB2 -0.01 0.06 0.07 -0.04 3.15 3.23 2jvxA1 PHE 4 HB3 0.01 -0.02 -0.01 -0.04 3.06 3.00 2jvxA1 PHE 4 HD2 -0.00 0.17 -0.24 -0.04 7.28 7.17 2jvxA1 PHE 4 HE2 -0.00 0.09 -0.04 -0.04 7.38 7.38 2jvxA1 PHE 4 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.24 2jvxA1 CYS 5 H 0.06 0.18 0.17 -0.55 8.50 8.37 2jvxA1 CYS 5 HA 0.02 0.26 0.77 -0.75 4.58 4.88 2jvxA1 CYS 5 HB2 0.02 0.07 -0.06 -0.04 2.97 2.96 2jvxA1 CYS 5 HB3 -0.01 -0.03 -0.07 -0.04 2.97 2.82 2jvxA1 CYS 6 H 0.10 0.74 0.43 -0.55 8.50 9.23 2jvxA1 CYS 6 HA 0.13 0.14 0.69 -0.75 4.58 4.78 2jvxA1 CYS 6 HB2 0.17 0.01 0.12 -0.04 2.97 3.23 2jvxA1 CYS 6 HB3 0.15 0.02 0.28 -0.04 2.97 3.38 2jvxA1 PRO 7 HA 0.04 0.08 0.37 -0.51 4.44 4.43 2jvxA1 PRO 7 HB2 0.04 0.02 0.23 -0.04 2.28 2.52 2jvxA1 PRO 7 HB3 0.04 0.01 0.12 -0.04 2.02 2.15 2jvxA1 PRO 7 HG2 0.05 0.06 0.02 -0.04 2.03 2.11 2jvxA1 PRO 7 HG3 0.05 0.01 0.10 -0.04 2.03 2.15 2jvxA1 PRO 7 HD2 0.09 0.07 0.21 -0.04 3.68 4.00 2jvxA1 PRO 7 HD3 0.08 0.31 0.33 -0.04 3.65 4.33 2jvxA1 LYS 8 H 0.08 0.20 -0.79 -0.55 8.42 7.35 2jvxA1 LYS 8 HA 0.04 0.18 0.85 -0.75 4.32 4.63 2jvxA1 LYS 8 HB2 0.05 -0.00 -0.22 -0.04 1.87 1.65 2jvxA1 LYS 8 HB3 0.07 -0.04 -0.09 -0.04 1.79 1.70 2jvxA1 LYS 8 HG2 0.01 0.19 -0.07 -0.04 1.46 1.55 2jvxA1 LYS 8 HG3 0.02 -0.03 -0.03 -0.04 1.46 1.37 2jvxA1 LYS 8 HD2 0.02 -0.04 0.12 -0.04 1.69 1.75 2jvxA1 LYS 8 HD3 0.02 0.00 0.00 -0.04 1.68 1.66 2jvxA1 LYS 8 HE2 0.01 -0.07 0.01 -0.04 2.99 2.89 2jvxA1 LYS 8 HE3 -0.00 0.11 -0.10 -0.04 2.99 2.96 2jvxA1 CYS 9 H 0.09 0.20 0.17 -0.55 8.50 8.41 2jvxA1 CYS 9 HA 0.05 0.12 0.51 -0.75 4.58 4.50 2jvxA1 CYS 9 HB2 0.08 -0.06 0.06 -0.04 2.97 3.00 2jvxA1 CYS 9 HB3 0.07 0.18 -0.16 -0.04 2.97 3.02 2jvxA1 GLN 10 H 0.06 0.16 0.08 -0.55 8.47 8.23 2jvxA1 GLN 10 HA 0.05 0.12 0.60 -0.75 4.36 4.37 2jvxA1 GLN 10 HB2 0.04 -0.00 0.22 -0.04 2.15 2.37 2jvxA1 GLN 10 HB3 0.03 0.01 0.09 -0.04 2.02 2.10 2jvxA1 GLN 10 HG2 0.02 0.01 0.02 -0.04 2.40 2.41 2jvxA1 GLN 10 HG3 0.02 0.04 -0.02 -0.04 2.39 2.39 2jvxA1 GLN 10 HE21 0.03 0.04 -0.25 -0.04 6.97 6.75 2jvxA1 GLN 10 HE22 0.03 0.07 -0.06 -0.04 7.69 7.69 2jvxA1 TYR 11 H 0.09 0.46 0.24 -0.55 8.29 8.53 2jvxA1 TYR 11 HA -0.07 0.13 0.72 -0.75 4.56 4.58 2jvxA1 TYR 11 HB2 -0.13 0.05 -0.25 -0.04 3.06 2.69 2jvxA1 TYR 11 HB3 -0.26 -0.04 0.06 -0.04 2.98 2.71 2jvxA1 TYR 11 HD2 -0.28 0.00 -0.07 -0.04 7.15 6.76 2jvxA1 TYR 11 HE2 -0.10 -0.03 -0.10 -0.04 6.85 6.58 2jvxA1 GLN 12 H -0.34 0.21 0.04 -0.55 8.47 7.83 2jvxA1 GLN 12 HA -0.12 0.26 0.85 -0.75 4.36 4.60 2jvxA1 GLN 12 HB2 -0.10 0.01 -0.18 -0.04 2.15 1.84 2jvxA1 GLN 12 HB3 -0.09 -0.02 -0.13 -0.04 2.02 1.74 2jvxA1 GLN 12 HG2 -0.17 0.02 0.08 -0.04 2.40 2.29 2jvxA1 GLN 12 HG3 -0.10 0.04 -0.06 -0.04 2.39 2.23 2jvxA1 GLN 12 HE21 -0.06 0.03 -0.07 -0.04 6.97 6.83 2jvxA1 GLN 12 HE22 -0.05 0.01 -0.08 -0.04 7.69 7.53 2jvxA1 ALA 13 H -0.06 0.96 0.25 -0.55 8.40 9.01 2jvxA1 ALA 13 HA -0.22 0.15 0.75 -0.75 4.34 4.26 2jvxA1 ALA 13 HB3 0.11 -0.03 0.04 -0.04 1.41 1.49 2jvxA1 PRO 14 HA 0.09 0.43 0.63 -0.51 4.44 5.08 2jvxA1 PRO 14 HB2 0.04 -0.02 0.04 -0.04 2.28 2.30 2jvxA1 PRO 14 HB3 0.01 0.10 0.14 -0.04 2.02 2.24 2jvxA1 PRO 14 HG2 0.03 -0.08 0.13 -0.04 2.03 2.07 2jvxA1 PRO 14 HG3 0.00 0.07 0.12 -0.04 2.03 2.18 2jvxA1 PRO 14 HD2 0.01 -0.00 0.28 -0.04 3.68 3.93 2jvxA1 PRO 14 HD3 -0.07 0.26 0.27 -0.04 3.65 4.07 2jvxA1 ASP 15 H 0.05 0.10 0.02 -0.55 8.40 8.02 2jvxA1 ASP 15 HA -0.01 0.27 0.97 -0.75 4.63 5.12 2jvxA1 ASP 15 HB2 -0.01 -0.04 0.15 -0.04 2.71 2.77 2jvxA1 ASP 15 HB3 -0.06 -0.15 0.11 -0.04 2.70 2.56 2jvxA1 MET 16 H -0.44 0.25 0.16 -0.55 8.47 7.89 2jvxA1 MET 16 HA -0.92 0.16 0.50 -0.75 4.52 3.52 2jvxA1 MET 16 HB2 -1.22 0.08 0.10 -0.04 2.15 1.06 2jvxA1 MET 16 HB3 -0.37 -0.01 0.07 -0.04 2.03 1.68 2jvxA1 MET 16 HG2 -0.23 -0.02 -0.05 -0.04 2.63 2.29 2jvxA1 MET 16 HG3 -0.43 0.04 0.05 -0.04 2.56 2.18 2jvxA1 MET 16 HE3 0.00 0.01 -0.01 -0.04 2.10 2.06 2jvxA1 ASP 17 H -0.18 0.06 -0.09 -0.55 8.40 7.65 2jvxA1 ASP 17 HA -0.07 0.14 0.48 -0.75 4.63 4.43 2jvxA1 ASP 17 HB2 -0.04 -0.07 0.07 -0.04 2.71 2.63 2jvxA1 ASP 17 HB3 -0.03 0.08 -0.00 -0.04 2.70 2.71 2jvxA1 THR 18 H -0.05 0.02 -0.27 -0.55 8.28 7.43 2jvxA1 THR 18 HA 0.04 0.07 0.34 -0.75 4.39 4.09 2jvxA1 THR 18 HB 0.04 0.13 0.14 -0.04 4.32 4.58 2jvxA1 THR 18 HG23 0.16 0.02 -0.06 -0.04 1.22 1.31 2jvxA1 LEU 19 H -0.03 0.36 -0.33 -0.55 8.37 7.82 2jvxA1 LEU 19 HA 0.17 0.04 0.34 -0.75 4.35 4.15 2jvxA1 LEU 19 HB2 0.07 0.06 0.07 -0.04 1.64 1.79 2jvxA1 LEU 19 HB3 -0.06 0.11 0.12 -0.04 1.64 1.77 2jvxA1 LEU 19 HG 0.08 -0.01 -0.27 -0.04 1.64 1.40 2jvxA1 LEU 19 HD13 0.16 0.04 -0.24 -0.04 0.93 0.85 2jvxA1 LEU 19 HD23 0.14 -0.01 -0.10 -0.04 0.89 0.88 2jvxA1 GLN 20 H -0.02 0.46 -0.21 -0.55 8.47 8.15 2jvxA1 GLN 20 HA 0.01 0.03 0.33 -0.75 4.36 3.98 2jvxA1 GLN 20 HB2 -0.03 0.02 0.14 -0.04 2.15 2.25 2jvxA1 GLN 20 HB3 -0.02 0.12 0.18 -0.04 2.02 2.26 2jvxA1 GLN 20 HG2 -0.02 -0.03 -0.02 -0.04 2.40 2.30 2jvxA1 GLN 20 HG3 -0.01 0.00 -0.21 -0.04 2.39 2.14 2jvxA1 GLN 20 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.93 2jvxA1 GLN 20 HE22 -0.01 0.00 -0.03 -0.04 7.69 7.62 2jvxA1 ILE 21 H 0.02 0.49 -0.18 -0.55 8.25 8.03 2jvxA1 ILE 21 HA -0.00 0.02 0.37 -0.75 4.18 3.82 2jvxA1 ILE 21 HB 0.04 0.10 0.13 -0.04 1.89 2.12 2jvxA1 ILE 21 HG12 -0.00 -0.03 0.00 -0.04 1.49 1.42 2jvxA1 ILE 21 HG13 0.00 0.29 0.07 -0.04 1.21 1.53 2jvxA1 ILE 21 HG23 0.00 -0.01 -0.08 -0.04 0.93 0.80 2jvxA1 ILE 21 HD13 0.01 -0.04 -0.08 -0.04 0.88 0.73 2jvxA1 HIS 22 H 0.12 0.65 -0.10 -0.55 8.41 8.53 2jvxA1 HIS 22 HA -0.10 -0.01 0.35 -0.75 4.63 4.12 2jvxA1 HIS 22 HB2 -0.11 -0.03 0.07 -0.04 3.26 3.15 2jvxA1 HIS 22 HB3 0.00 0.11 0.15 -0.04 3.20 3.42 2jvxA1 HIS 22 HD2 -0.04 0.03 -0.22 -0.04 6.97 6.69 2jvxA1 HIS 22 HE1 -0.44 0.00 -0.07 -0.04 7.75 7.19 2jvxA1 VAL 23 H 0.09 0.72 -0.12 -0.55 8.24 8.38 2jvxA1 VAL 23 HA 0.01 0.03 0.37 -0.75 4.13 3.78 2jvxA1 VAL 23 HB 0.03 0.07 0.10 -0.04 2.12 2.28 2jvxA1 VAL 23 HG13 0.02 -0.01 -0.07 -0.04 0.97 0.88 2jvxA1 VAL 23 HG23 0.11 0.08 0.01 -0.04 0.95 1.11 2jvxA1 MET 24 H -0.03 0.45 -0.28 -0.55 8.47 8.07 2jvxA1 MET 24 HA -0.04 0.08 0.42 -0.75 4.52 4.23 2jvxA1 MET 24 HB2 -0.03 0.09 0.07 -0.04 2.15 2.25 2jvxA1 MET 24 HB3 -0.03 -0.07 0.07 -0.04 2.03 1.96 2jvxA1 MET 24 HG2 -0.01 -0.03 -0.02 -0.04 2.63 2.52 2jvxA1 MET 24 HG3 -0.01 0.21 0.05 -0.04 2.56 2.77 2jvxA1 MET 24 HE3 -0.01 -0.01 -0.00 -0.04 2.10 2.04 2jvxA1 GLU 25 H -0.12 0.31 -0.38 -0.55 8.60 7.86 2jvxA1 GLU 25 HA -0.09 0.08 0.82 -0.75 4.29 4.34 2jvxA1 GLU 25 HB2 -0.24 0.11 0.17 -0.04 2.09 2.09 2jvxA1 GLU 25 HB3 -0.16 -0.09 0.04 -0.04 1.99 1.74 2jvxA1 GLU 25 HG2 -0.07 0.17 -0.02 -0.04 2.34 2.38 2jvxA1 GLU 25 HG3 -0.07 -0.09 -0.03 -0.04 2.34 2.10 2jvxA1 CYS 26 H -0.25 0.49 -0.14 -0.55 8.50 8.05 2jvxA1 CYS 26 HA -0.19 -0.01 0.42 -0.75 4.58 4.05 2jvxA1 CYS 26 HB2 -0.74 0.02 0.05 -0.04 2.97 2.26 2jvxA1 CYS 26 HB3 -0.16 0.02 0.19 -0.04 2.97 2.98 2jvxA1 ILE 27 H -0.08 0.49 -0.19 -0.55 8.25 7.92 2jvxA1 ILE 27 HA -0.04 0.16 0.55 -0.75 4.18 4.10 2jvxA1 ILE 27 HB -0.04 -0.04 0.00 -0.04 1.89 1.78 2jvxA1 ILE 27 HG12 -0.04 -0.00 -0.11 -0.04 1.49 1.30 2jvxA1 ILE 27 HG13 -0.06 0.06 -0.38 -0.04 1.21 0.80 2jvxA1 ILE 27 HG23 -0.02 -0.03 -0.02 -0.04 0.93 0.83 2jvxA1 ILE 27 HD13 -0.03 -0.01 0.02 -0.04 0.88 0.82 2jvxA1 GLU 28 H -0.05 0.08 -0.10 -0.55 8.60 7.99 2jvxA1 GLU 28 HA -0.02 0.12 0.23 -0.75 4.29 3.87 2jvxA1 GLU 28 HB2 -0.03 0.01 0.04 -0.04 2.09 2.08 2jvxA1 GLU 28 HB3 -0.02 0.01 0.05 -0.04 1.99 1.99 2jvxA1 GLU 28 HG2 -0.04 0.02 0.07 -0.04 2.34 2.35 2jvxA1 GLU 28 HG3 -0.02 -0.00 0.02 -0.04 2.34 2.30