============================================================================= 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 -7.813 0.902 -3.185 -99.200 -91.000 TYR 11 0.840 0.212 -1.317 4.458 -99.200 -91.000 HIS 22 0.900 3.317 -0.150 2.429 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvxA10 SER 1 HA -0.05 -0.02 0.15 -0.75 4.49 3.81 2jvxA10 SER 1 HB2 -0.04 -0.01 0.07 -0.04 3.95 3.94 2jvxA10 SER 1 HB3 -0.03 -0.01 0.06 -0.04 3.93 3.91 2jvxA10 SER 2 H -0.20 0.22 0.05 -0.55 8.46 7.98 2jvxA10 SER 2 HA -0.17 0.18 0.96 -0.75 4.49 4.71 2jvxA10 SER 2 HB2 -0.12 -0.02 0.06 -0.04 3.95 3.83 2jvxA10 SER 2 HB3 -0.09 0.03 -0.08 -0.04 3.93 3.74 2jvxA10 ASP 3 H -0.23 0.04 0.18 -0.55 8.40 7.85 2jvxA10 ASP 3 HA -0.32 0.25 0.65 -0.75 4.63 4.47 2jvxA10 ASP 3 HB2 -0.14 -0.02 0.02 -0.04 2.71 2.53 2jvxA10 ASP 3 HB3 -0.13 -0.01 -0.10 -0.04 2.70 2.42 2jvxA10 PHE 4 H -0.06 0.75 0.32 -0.55 8.34 8.81 2jvxA10 PHE 4 HA -0.00 0.19 0.91 -0.75 4.62 4.96 2jvxA10 PHE 4 HB2 0.02 -0.04 0.02 -0.04 3.15 3.10 2jvxA10 PHE 4 HB3 0.02 0.02 0.10 -0.04 3.06 3.15 2jvxA10 PHE 4 HD2 0.01 0.03 -0.19 -0.04 7.28 7.08 2jvxA10 PHE 4 HE2 0.01 -0.10 -0.11 -0.04 7.38 7.14 2jvxA10 PHE 4 HZ 0.00 -0.03 -0.06 -0.04 7.32 7.19 2jvxA10 CYS 5 H 0.17 0.20 0.19 -0.55 8.50 8.51 2jvxA10 CYS 5 HA 0.06 0.40 1.17 -0.75 4.58 5.45 2jvxA10 CYS 5 HB2 0.03 -0.03 -0.08 -0.04 2.97 2.85 2jvxA10 CYS 5 HB3 0.06 -0.01 0.02 -0.04 2.97 2.99 2jvxA10 CYS 6 H 0.11 0.38 0.32 -0.55 8.50 8.76 2jvxA10 CYS 6 HA 0.12 0.16 0.72 -0.75 4.58 4.83 2jvxA10 CYS 6 HB2 0.14 0.01 0.05 -0.04 2.97 3.14 2jvxA10 CYS 6 HB3 0.14 0.11 0.20 -0.04 2.97 3.38 2jvxA10 PRO 7 HA 0.04 0.09 0.38 -0.51 4.44 4.44 2jvxA10 PRO 7 HB2 0.03 0.03 0.22 -0.04 2.28 2.52 2jvxA10 PRO 7 HB3 0.04 0.01 0.12 -0.04 2.02 2.15 2jvxA10 PRO 7 HG2 0.03 0.05 0.01 -0.04 2.03 2.08 2jvxA10 PRO 7 HG3 0.03 0.02 0.09 -0.04 2.03 2.13 2jvxA10 PRO 7 HD2 0.08 0.06 0.20 -0.04 3.68 3.98 2jvxA10 PRO 7 HD3 0.06 0.28 0.30 -0.04 3.65 4.25 2jvxA10 LYS 8 H 0.07 0.12 -0.90 -0.55 8.42 7.16 2jvxA10 LYS 8 HA 0.03 0.18 0.82 -0.75 4.32 4.60 2jvxA10 LYS 8 HB2 0.07 -0.05 -0.07 -0.04 1.87 1.77 2jvxA10 LYS 8 HB3 0.02 0.03 0.00 -0.04 1.79 1.81 2jvxA10 LYS 8 HG2 0.03 -0.13 -0.58 -0.04 1.46 0.75 2jvxA10 LYS 8 HG3 0.01 0.09 -0.06 -0.04 1.46 1.46 2jvxA10 LYS 8 HD2 0.01 0.07 0.10 -0.04 1.69 1.84 2jvxA10 LYS 8 HD3 0.01 -0.05 -0.02 -0.04 1.68 1.58 2jvxA10 LYS 8 HE2 -0.01 0.05 0.05 -0.04 2.99 3.04 2jvxA10 LYS 8 HE3 0.00 -0.04 0.03 -0.04 2.99 2.95 2jvxA10 CYS 9 H 0.09 0.16 0.12 -0.55 8.50 8.32 2jvxA10 CYS 9 HA 0.05 0.12 0.58 -0.75 4.58 4.58 2jvxA10 CYS 9 HB2 0.08 -0.05 0.06 -0.04 2.97 3.02 2jvxA10 CYS 9 HB3 0.06 0.15 -0.22 -0.04 2.97 2.93 2jvxA10 GLN 10 H 0.06 0.15 0.12 -0.55 8.47 8.25 2jvxA10 GLN 10 HA 0.05 0.09 0.64 -0.75 4.36 4.38 2jvxA10 GLN 10 HB2 0.04 -0.00 0.21 -0.04 2.15 2.36 2jvxA10 GLN 10 HB3 0.03 0.00 0.04 -0.04 2.02 2.06 2jvxA10 GLN 10 HG2 0.02 0.01 0.02 -0.04 2.40 2.40 2jvxA10 GLN 10 HG3 0.02 0.02 0.01 -0.04 2.39 2.40 2jvxA10 GLN 10 HE21 0.02 0.00 -0.05 -0.04 6.97 6.90 2jvxA10 GLN 10 HE22 0.02 0.03 -0.07 -0.04 7.69 7.62 2jvxA10 TYR 11 H 0.07 0.27 0.28 -0.55 8.29 8.35 2jvxA10 TYR 11 HA -0.08 0.07 0.55 -0.75 4.56 4.34 2jvxA10 TYR 11 HB2 -0.18 0.13 -0.19 -0.04 3.06 2.78 2jvxA10 TYR 11 HB3 -0.31 -0.06 -0.03 -0.04 2.98 2.54 2jvxA10 TYR 11 HD2 -0.25 -0.03 -0.14 -0.04 7.15 6.69 2jvxA10 TYR 11 HE2 -0.07 -0.04 -0.13 -0.04 6.85 6.56 2jvxA10 GLN 12 H -0.51 0.16 0.14 -0.55 8.47 7.72 2jvxA10 GLN 12 HA -0.14 0.37 1.04 -0.75 4.36 4.86 2jvxA10 GLN 12 HB2 -0.23 -0.02 0.11 -0.04 2.15 1.96 2jvxA10 GLN 12 HB3 -0.15 0.01 -0.02 -0.04 2.02 1.82 2jvxA10 GLN 12 HG2 -0.08 0.07 -0.11 -0.04 2.40 2.24 2jvxA10 GLN 12 HG3 -0.12 -0.07 -0.08 -0.04 2.39 2.08 2jvxA10 GLN 12 HE21 -0.05 -0.01 -0.06 -0.04 6.97 6.80 2jvxA10 GLN 12 HE22 -0.05 0.01 -0.04 -0.04 7.69 7.57 2jvxA10 ALA 13 H -0.04 0.84 0.29 -0.55 8.40 8.94 2jvxA10 ALA 13 HA -0.10 0.20 0.92 -0.75 4.34 4.61 2jvxA10 ALA 13 HB3 0.20 -0.01 -0.10 -0.04 1.41 1.46 2jvxA10 PRO 14 HA -0.08 0.07 0.37 -0.51 4.44 4.28 2jvxA10 PRO 14 HB2 -0.01 0.04 -0.03 -0.04 2.28 2.24 2jvxA10 PRO 14 HB3 -0.05 0.04 0.07 -0.04 2.02 2.05 2jvxA10 PRO 14 HG2 0.02 -0.08 0.14 -0.04 2.03 2.06 2jvxA10 PRO 14 HG3 -0.02 0.09 0.08 -0.04 2.03 2.14 2jvxA10 PRO 14 HD2 -0.01 0.09 0.25 -0.04 3.68 3.98 2jvxA10 PRO 14 HD3 -0.08 0.21 0.08 -0.04 3.65 3.81 2jvxA10 ASP 15 H 0.08 0.06 -0.03 -0.55 8.40 7.97 2jvxA10 ASP 15 HA 0.18 0.34 0.93 -0.75 4.63 5.32 2jvxA10 ASP 15 HB2 0.06 0.11 0.03 -0.04 2.71 2.88 2jvxA10 ASP 15 HB3 0.08 -0.18 0.08 -0.04 2.70 2.64 2jvxA10 MET 16 H 0.19 0.25 0.16 -0.55 8.47 8.52 2jvxA10 MET 16 HA -0.16 0.16 0.39 -0.75 4.52 4.16 2jvxA10 MET 16 HB2 -0.03 0.09 0.14 -0.04 2.15 2.31 2jvxA10 MET 16 HB3 -0.03 -0.01 0.07 -0.04 2.03 2.01 2jvxA10 MET 16 HG2 -0.52 0.04 0.06 -0.04 2.63 2.17 2jvxA10 MET 16 HG3 -0.20 0.05 0.02 -0.04 2.56 2.39 2jvxA10 MET 16 HE3 -0.13 0.02 -0.01 -0.04 2.10 1.94 2jvxA10 ASP 17 H 0.05 0.08 -0.17 -0.55 8.40 7.81 2jvxA10 ASP 17 HA 0.02 0.12 0.34 -0.75 4.63 4.35 2jvxA10 ASP 17 HB2 0.03 0.03 0.09 -0.04 2.71 2.83 2jvxA10 ASP 17 HB3 0.04 -0.05 0.05 -0.04 2.70 2.70 2jvxA10 THR 18 H 0.08 0.04 -0.22 -0.55 8.28 7.62 2jvxA10 THR 18 HA 0.10 0.07 0.35 -0.75 4.39 4.15 2jvxA10 THR 18 HB 0.13 0.11 0.06 -0.04 4.32 4.58 2jvxA10 THR 18 HG23 0.17 0.02 0.00 -0.04 1.22 1.38 2jvxA10 LEU 19 H 0.12 0.33 -0.42 -0.55 8.37 7.85 2jvxA10 LEU 19 HA 0.20 0.04 0.34 -0.75 4.35 4.17 2jvxA10 LEU 19 HB2 0.16 0.02 0.01 -0.04 1.64 1.79 2jvxA10 LEU 19 HB3 -0.02 0.13 0.14 -0.04 1.64 1.85 2jvxA10 LEU 19 HG 0.04 -0.02 -0.25 -0.04 1.64 1.37 2jvxA10 LEU 19 HD13 0.16 0.00 -0.23 -0.04 0.93 0.82 2jvxA10 LEU 19 HD23 -0.10 0.00 -0.04 -0.04 0.89 0.71 2jvxA10 GLN 20 H 0.02 0.65 -0.02 -0.55 8.47 8.57 2jvxA10 GLN 20 HA 0.00 0.02 0.33 -0.75 4.36 3.96 2jvxA10 GLN 20 HB2 -0.02 0.03 0.11 -0.04 2.15 2.23 2jvxA10 GLN 20 HB3 0.00 0.04 0.14 -0.04 2.02 2.16 2jvxA10 GLN 20 HG2 -0.01 -0.03 -0.03 -0.04 2.40 2.29 2jvxA10 GLN 20 HG3 -0.01 0.00 -0.12 -0.04 2.39 2.22 2jvxA10 GLN 20 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.86 2jvxA10 GLN 20 HE22 -0.03 0.01 -0.01 -0.04 7.69 7.62 2jvxA10 ILE 21 H 0.04 0.66 -0.16 -0.55 8.25 8.24 2jvxA10 ILE 21 HA 0.00 0.02 0.41 -0.75 4.18 3.86 2jvxA10 ILE 21 HB 0.06 0.12 0.13 -0.04 1.89 2.16 2jvxA10 ILE 21 HG12 0.02 -0.03 -0.00 -0.04 1.49 1.43 2jvxA10 ILE 21 HG13 0.03 0.30 0.02 -0.04 1.21 1.52 2jvxA10 ILE 21 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.78 2jvxA10 ILE 21 HD13 0.04 -0.04 -0.09 -0.04 0.88 0.75 2jvxA10 HIS 22 H 0.12 0.54 -0.14 -0.55 8.41 8.39 2jvxA10 HIS 22 HA -0.13 -0.00 0.32 -0.75 4.63 4.06 2jvxA10 HIS 22 HB2 -0.27 -0.01 0.08 -0.04 3.26 3.01 2jvxA10 HIS 22 HB3 -0.07 0.11 0.15 -0.04 3.20 3.35 2jvxA10 HIS 22 HD2 -0.09 0.01 -0.23 -0.04 6.97 6.63 2jvxA10 HIS 22 HE1 -0.34 0.01 -0.10 -0.04 7.75 7.28 2jvxA10 VAL 23 H 0.06 0.70 -0.13 -0.55 8.24 8.33 2jvxA10 VAL 23 HA -0.07 0.02 0.34 -0.75 4.13 3.67 2jvxA10 VAL 23 HB 0.00 0.07 0.07 -0.04 2.12 2.22 2jvxA10 VAL 23 HG13 -0.01 -0.01 -0.06 -0.04 0.97 0.85 2jvxA10 VAL 23 HG23 0.08 0.08 -0.00 -0.04 0.95 1.07 2jvxA10 MET 24 H -0.05 0.44 -0.35 -0.55 8.47 7.96 2jvxA10 MET 24 HA -0.05 0.02 0.42 -0.75 4.52 4.15 2jvxA10 MET 24 HB2 -0.04 0.19 0.17 -0.04 2.15 2.43 2jvxA10 MET 24 HB3 -0.03 -0.08 0.03 -0.04 2.03 1.90 2jvxA10 MET 24 HG2 -0.02 -0.07 0.02 -0.04 2.63 2.51 2jvxA10 MET 24 HG3 -0.02 0.24 0.09 -0.04 2.56 2.83 2jvxA10 MET 24 HE3 -0.01 -0.02 -0.04 -0.04 2.10 1.98 2jvxA10 GLU 25 H -0.14 0.37 -0.24 -0.55 8.60 8.05 2jvxA10 GLU 25 HA -0.09 0.06 0.63 -0.75 4.29 4.14 2jvxA10 GLU 25 HB2 -0.23 0.07 0.08 -0.04 2.09 1.98 2jvxA10 GLU 25 HB3 -0.12 -0.07 0.09 -0.04 1.99 1.85 2jvxA10 GLU 25 HG2 -0.06 -0.05 -0.02 -0.04 2.34 2.17 2jvxA10 GLU 25 HG3 -0.07 0.30 0.02 -0.04 2.34 2.55 2jvxA10 CYS 26 H -0.26 0.34 -0.36 -0.55 8.50 7.68 2jvxA10 CYS 26 HA -0.22 0.05 0.39 -0.75 4.58 4.04 2jvxA10 CYS 26 HB2 -0.81 0.04 -0.02 -0.04 2.97 2.13 2jvxA10 CYS 26 HB3 -0.20 0.03 0.16 -0.04 2.97 2.91 2jvxA10 ILE 27 H -0.10 0.51 -0.53 -0.55 8.25 7.58 2jvxA10 ILE 27 HA -0.05 0.04 0.50 -0.75 4.18 3.91 2jvxA10 ILE 27 HB -0.03 -0.08 -0.01 -0.04 1.89 1.73 2jvxA10 ILE 27 HG12 -0.06 0.22 0.07 -0.04 1.49 1.68 2jvxA10 ILE 27 HG13 -0.04 -0.05 0.17 -0.04 1.21 1.24 2jvxA10 ILE 27 HG23 -0.04 0.05 -0.03 -0.04 0.93 0.86 2jvxA10 ILE 27 HD13 -0.03 -0.02 0.04 -0.04 0.88 0.83 2jvxA10 GLU 28 H -0.03 0.23 0.13 -0.55 8.60 8.39 2jvxA10 GLU 28 HA -0.02 0.12 0.27 -0.75 4.29 3.91 2jvxA10 GLU 28 HB2 -0.02 0.11 -0.31 -0.04 2.09 1.82 2jvxA10 GLU 28 HB3 -0.01 0.03 -0.05 -0.04 1.99 1.92 2jvxA10 GLU 28 HG2 -0.01 -0.03 0.04 -0.04 2.34 2.30 2jvxA10 GLU 28 HG3 -0.01 0.01 0.06 -0.04 2.34 2.36