============================================================================= 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 4 1.000 5.441 3.405 4.251 -99.200 -91.000 TYR 11 0.840 2.875 -2.593 -5.309 -99.200 -91.000 HIS 22 0.900 -1.506 -1.525 -4.553 -99.200 -91.000 PHE 26 1.000 -9.729 -2.594 -2.442 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvyA4 SER 1 HA -0.13 0.00 0.17 -0.75 4.49 3.78 2jvyA4 SER 1 HB2 -0.10 0.03 0.02 -0.04 3.95 3.86 2jvyA4 SER 1 HB3 -0.08 0.04 0.06 -0.04 3.93 3.90 2jvyA4 SER 2 H -0.22 0.09 0.09 -0.55 8.46 7.87 2jvyA4 SER 2 HA -0.32 0.19 0.78 -0.75 4.49 4.39 2jvyA4 SER 2 HB2 -0.07 0.01 0.06 -0.04 3.95 3.92 2jvyA4 SER 2 HB3 -0.07 0.00 -0.00 -0.04 3.93 3.82 2jvyA4 ASP 3 H -0.31 0.06 -0.03 -0.55 8.40 7.57 2jvyA4 ASP 3 HA -0.15 0.21 0.79 -0.75 4.63 4.73 2jvyA4 ASP 3 HB2 -0.14 0.01 0.14 -0.04 2.71 2.68 2jvyA4 ASP 3 HB3 -0.11 0.01 -0.05 -0.04 2.70 2.51 2jvyA4 PHE 4 H 0.03 0.64 0.09 -0.55 8.34 8.55 2jvyA4 PHE 4 HA -0.02 0.13 0.58 -0.75 4.62 4.55 2jvyA4 PHE 4 HB2 -0.02 0.01 0.08 -0.04 3.15 3.18 2jvyA4 PHE 4 HB3 -0.00 -0.00 -0.03 -0.04 3.06 2.98 2jvyA4 PHE 4 HD2 -0.01 0.06 -0.20 -0.04 7.28 7.09 2jvyA4 PHE 4 HE2 -0.00 0.01 -0.07 -0.04 7.38 7.28 2jvyA4 PHE 4 HZ -0.00 -0.01 0.02 -0.04 7.32 7.29 2jvyA4 CYS 5 H 0.03 0.25 0.16 -0.55 8.50 8.39 2jvyA4 CYS 5 HA -0.01 0.17 0.78 -0.75 4.58 4.76 2jvyA4 CYS 5 HB2 -0.00 -0.02 -0.06 -0.04 2.97 2.85 2jvyA4 CYS 5 HB3 -0.01 0.10 -0.17 -0.04 2.97 2.85 2jvyA4 CYS 6 H 0.05 0.58 0.18 -0.55 8.50 8.76 2jvyA4 CYS 6 HA 0.08 0.17 0.73 -0.75 4.58 4.80 2jvyA4 CYS 6 HB2 0.11 0.04 0.05 -0.04 2.97 3.14 2jvyA4 CYS 6 HB3 0.13 -0.12 0.13 -0.04 2.97 3.07 2jvyA4 PRO 7 HA 0.01 0.11 0.26 -0.51 4.44 4.31 2jvyA4 PRO 7 HB2 -0.01 0.03 -0.03 -0.04 2.28 2.23 2jvyA4 PRO 7 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 2jvyA4 PRO 7 HG2 0.01 0.01 0.06 -0.04 2.03 2.07 2jvyA4 PRO 7 HG3 0.02 0.08 0.07 -0.04 2.03 2.17 2jvyA4 PRO 7 HD2 0.00 0.04 0.17 -0.04 3.68 3.85 2jvyA4 PRO 7 HD3 0.04 0.33 0.35 -0.04 3.65 4.32 2jvyA4 LYS 8 H -0.03 0.04 -0.46 -0.55 8.42 7.42 2jvyA4 LYS 8 HA -0.03 0.19 0.72 -0.75 4.32 4.44 2jvyA4 LYS 8 HB2 -0.19 -0.01 -0.02 -0.04 1.87 1.60 2jvyA4 LYS 8 HB3 -0.12 0.01 0.13 -0.04 1.79 1.77 2jvyA4 LYS 8 HG2 -0.08 0.06 -0.09 -0.04 1.46 1.31 2jvyA4 LYS 8 HG3 -0.13 -0.08 -0.08 -0.04 1.46 1.13 2jvyA4 LYS 8 HD2 -0.63 -0.00 -0.02 -0.04 1.69 0.99 2jvyA4 LYS 8 HD3 -0.19 -0.00 0.00 -0.04 1.68 1.45 2jvyA4 LYS 8 HE2 -0.12 -0.08 -0.08 -0.04 2.99 2.67 2jvyA4 LYS 8 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.86 2jvyA4 CYS 9 H 0.02 0.57 -0.34 -0.55 8.50 8.20 2jvyA4 CYS 9 HA 0.03 0.18 0.79 -0.75 4.58 4.83 2jvyA4 CYS 9 HB2 0.13 0.05 0.07 -0.04 2.97 3.17 2jvyA4 CYS 9 HB3 0.12 -0.18 0.20 -0.04 2.97 3.07 2jvyA4 GLN 10 H 0.07 0.14 0.14 -0.55 8.47 8.27 2jvyA4 GLN 10 HA 0.02 0.28 0.80 -0.75 4.36 4.71 2jvyA4 GLN 10 HB2 0.04 -0.02 0.05 -0.04 2.15 2.17 2jvyA4 GLN 10 HB3 0.01 0.01 0.15 -0.04 2.02 2.14 2jvyA4 GLN 10 HG2 0.01 0.09 -0.07 -0.04 2.40 2.39 2jvyA4 GLN 10 HG3 0.02 -0.04 -0.14 -0.04 2.39 2.19 2jvyA4 GLN 10 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 2jvyA4 GLN 10 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 2jvyA4 TYR 11 H 0.14 -0.01 -0.07 -0.55 8.29 7.80 2jvyA4 TYR 11 HA -0.05 0.07 0.48 -0.75 4.56 4.31 2jvyA4 TYR 11 HB2 -0.04 -0.00 0.08 -0.04 3.06 3.06 2jvyA4 TYR 11 HB3 -0.19 -0.03 0.11 -0.04 2.98 2.83 2jvyA4 TYR 11 HD2 -0.31 -0.04 -0.11 -0.04 7.15 6.64 2jvyA4 TYR 11 HE2 -0.13 -0.02 -0.09 -0.04 6.85 6.56 2jvyA4 GLN 12 H -0.42 0.18 0.18 -0.55 8.47 7.86 2jvyA4 GLN 12 HA -0.16 0.15 0.76 -0.75 4.36 4.36 2jvyA4 GLN 12 HB2 -0.19 -0.03 0.06 -0.04 2.15 1.96 2jvyA4 GLN 12 HB3 -0.13 -0.01 -0.16 -0.04 2.02 1.69 2jvyA4 GLN 12 HG2 -0.08 0.03 -0.25 -0.04 2.40 2.05 2jvyA4 GLN 12 HG3 -0.10 0.14 -0.10 -0.04 2.39 2.29 2jvyA4 GLN 12 HE21 -0.05 0.10 -0.02 -0.04 6.97 6.96 2jvyA4 GLN 12 HE22 -0.05 -0.04 -0.02 -0.04 7.69 7.54 2jvyA4 ALA 13 H -0.08 0.80 0.13 -0.55 8.40 8.71 2jvyA4 ALA 13 HA -0.19 0.20 0.92 -0.75 4.34 4.52 2jvyA4 ALA 13 HB3 0.08 0.01 0.06 -0.04 1.41 1.51 2jvyA4 PRO 14 HA 0.08 0.25 0.58 -0.51 4.44 4.84 2jvyA4 PRO 14 HB2 0.03 0.01 0.18 -0.04 2.28 2.46 2jvyA4 PRO 14 HB3 -0.00 0.04 0.10 -0.04 2.02 2.12 2jvyA4 PRO 14 HG2 0.02 -0.01 -0.01 -0.04 2.03 1.99 2jvyA4 PRO 14 HG3 -0.00 0.05 0.07 -0.04 2.03 2.11 2jvyA4 PRO 14 HD2 0.01 0.04 0.19 -0.04 3.68 3.89 2jvyA4 PRO 14 HD3 -0.07 0.24 0.24 -0.04 3.65 4.01 2jvyA4 ASP 15 H 0.12 0.15 -0.56 -0.55 8.40 7.56 2jvyA4 ASP 15 HA 0.01 0.22 0.72 -0.75 4.63 4.82 2jvyA4 ASP 15 HB2 0.01 0.20 -0.16 -0.04 2.71 2.72 2jvyA4 ASP 15 HB3 -0.01 -0.08 0.00 -0.04 2.70 2.58 2jvyA4 MET 16 H -0.46 0.22 0.17 -0.55 8.47 7.86 2jvyA4 MET 16 HA -0.95 0.19 0.42 -0.75 4.52 3.43 2jvyA4 MET 16 HB2 -1.34 0.11 0.09 -0.04 2.15 0.97 2jvyA4 MET 16 HB3 -0.40 -0.03 0.12 -0.04 2.03 1.68 2jvyA4 MET 16 HG2 -0.22 -0.03 -0.13 -0.04 2.63 2.21 2jvyA4 MET 16 HG3 -0.38 0.05 0.04 -0.04 2.56 2.23 2jvyA4 MET 16 HE3 -0.01 0.01 -0.02 -0.04 2.10 2.04 2jvyA4 ASP 17 H -0.18 0.07 0.01 -0.55 8.40 7.75 2jvyA4 ASP 17 HA -0.07 0.18 0.49 -0.75 4.63 4.47 2jvyA4 ASP 17 HB2 -0.07 0.04 0.10 -0.04 2.71 2.74 2jvyA4 ASP 17 HB3 -0.05 -0.01 0.05 -0.04 2.70 2.65 2jvyA4 THR 18 H -0.06 0.01 -0.23 -0.55 8.28 7.45 2jvyA4 THR 18 HA 0.03 0.11 0.43 -0.75 4.39 4.21 2jvyA4 THR 18 HB 0.02 0.06 0.01 -0.04 4.32 4.36 2jvyA4 THR 18 HG23 0.09 0.02 -0.06 -0.04 1.22 1.22 2jvyA4 LEU 19 H -0.03 0.28 -0.43 -0.55 8.37 7.63 2jvyA4 LEU 19 HA 0.13 0.05 0.41 -0.75 4.35 4.18 2jvyA4 LEU 19 HB2 0.06 0.10 0.09 -0.04 1.64 1.85 2jvyA4 LEU 19 HB3 -0.03 0.12 0.10 -0.04 1.64 1.79 2jvyA4 LEU 19 HG 0.09 -0.05 -0.28 -0.04 1.64 1.37 2jvyA4 LEU 19 HD13 0.11 0.03 -0.20 -0.04 0.93 0.82 2jvyA4 LEU 19 HD23 0.14 0.01 -0.22 -0.04 0.89 0.77 2jvyA4 GLN 20 H -0.02 0.37 -0.24 -0.55 8.47 8.04 2jvyA4 GLN 20 HA 0.04 0.03 0.40 -0.75 4.36 4.07 2jvyA4 GLN 20 HB2 -0.02 0.03 0.16 -0.04 2.15 2.28 2jvyA4 GLN 20 HB3 -0.01 0.14 0.21 -0.04 2.02 2.32 2jvyA4 GLN 20 HG2 0.02 0.02 -0.18 -0.04 2.40 2.22 2jvyA4 GLN 20 HG3 0.01 -0.00 0.05 -0.04 2.39 2.42 2jvyA4 GLN 20 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.89 2jvyA4 GLN 20 HE22 0.01 0.03 -0.02 -0.04 7.69 7.66 2jvyA4 ILE 21 H 0.04 0.46 -0.26 -0.55 8.25 7.94 2jvyA4 ILE 21 HA 0.03 0.04 0.44 -0.75 4.18 3.94 2jvyA4 ILE 21 HB 0.05 0.09 0.12 -0.04 1.89 2.10 2jvyA4 ILE 21 HG12 0.01 -0.03 0.01 -0.04 1.49 1.45 2jvyA4 ILE 21 HG13 0.01 0.24 0.08 -0.04 1.21 1.50 2jvyA4 ILE 21 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.82 2jvyA4 ILE 21 HD13 0.01 -0.04 -0.04 -0.04 0.88 0.77 2jvyA4 HIS 22 H 0.14 0.47 -0.17 -0.55 8.41 8.30 2jvyA4 HIS 22 HA -0.02 -0.00 0.38 -0.75 4.63 4.24 2jvyA4 HIS 22 HB2 0.01 -0.04 0.08 -0.04 3.26 3.27 2jvyA4 HIS 22 HB3 0.05 0.09 0.19 -0.04 3.20 3.48 2jvyA4 HIS 22 HD2 -0.01 0.00 -0.19 -0.04 6.97 6.73 2jvyA4 HIS 22 HE1 -0.42 -0.03 -0.03 -0.04 7.75 7.22 2jvyA4 VAL 23 H 0.14 0.65 -0.16 -0.55 8.24 8.31 2jvyA4 VAL 23 HA -0.06 0.02 0.42 -0.75 4.13 3.76 2jvyA4 VAL 23 HB 0.08 0.07 0.00 -0.04 2.12 2.24 2jvyA4 VAL 23 HG13 0.02 -0.04 -0.17 -0.04 0.97 0.74 2jvyA4 VAL 23 HG23 0.13 0.05 -0.02 -0.04 0.95 1.07 2jvyA4 MET 24 H 0.07 0.60 -0.14 -0.55 8.47 8.46 2jvyA4 MET 24 HA 0.04 0.02 0.40 -0.75 4.52 4.23 2jvyA4 MET 24 HB2 0.03 0.17 -0.07 -0.04 2.15 2.23 2jvyA4 MET 24 HB3 0.08 0.09 0.15 -0.04 2.03 2.31 2jvyA4 MET 24 HG2 -0.02 -0.01 -0.06 -0.04 2.63 2.49 2jvyA4 MET 24 HG3 -0.00 -0.06 0.02 -0.04 2.56 2.48 2jvyA4 MET 24 HE3 -0.01 0.01 0.01 -0.04 2.10 2.06 2jvyA4 GLU 25 H 0.14 0.48 0.28 -0.55 8.60 8.96 2jvyA4 GLU 25 HA 0.11 -0.02 0.71 -0.75 4.29 4.33 2jvyA4 GLU 25 HB2 0.00 0.11 -0.33 -0.04 2.09 1.83 2jvyA4 GLU 25 HB3 -0.07 0.01 0.04 -0.04 1.99 1.93 2jvyA4 GLU 25 HG2 -0.03 -0.04 -0.21 -0.04 2.34 2.02 2jvyA4 GLU 25 HG3 0.01 -0.02 0.06 -0.04 2.34 2.35 2jvyA4 PHE 26 H 0.23 0.07 0.11 -0.55 8.34 8.19 2jvyA4 PHE 26 HA -0.01 0.23 0.78 -0.75 4.62 4.87 2jvyA4 PHE 26 HB2 -0.00 -0.01 -0.04 -0.04 3.15 3.06 2jvyA4 PHE 26 HB3 -0.00 0.00 0.14 -0.04 3.06 3.16 2jvyA4 PHE 26 HD2 -0.02 -0.10 -0.20 -0.04 7.28 6.93 2jvyA4 PHE 26 HE2 -0.05 0.14 0.07 -0.04 7.38 7.49 2jvyA4 PHE 26 HZ -0.08 -0.02 0.03 -0.04 7.32 7.21 2jvyA4 ILE 27 H 0.10 -0.02 0.07 -0.55 8.25 7.84 2jvyA4 ILE 27 HA 0.04 0.03 0.38 -0.75 4.18 3.89 2jvyA4 ILE 27 HB 0.04 0.20 0.26 -0.04 1.89 2.35 2jvyA4 ILE 27 HG12 0.01 -0.00 -0.04 -0.04 1.49 1.41 2jvyA4 ILE 27 HG13 -0.00 -0.06 -0.42 -0.04 1.21 0.69 2jvyA4 ILE 27 HG23 0.02 -0.00 -0.09 -0.04 0.93 0.82 2jvyA4 ILE 27 HD13 -0.01 0.01 -0.06 -0.04 0.88 0.78 2jvyA4 GLU 28 H 0.08 0.69 0.13 -0.55 8.60 8.96 2jvyA4 GLU 28 HA 0.04 0.18 0.45 -0.75 4.29 4.20 2jvyA4 GLU 28 HB2 0.03 0.01 0.06 -0.04 2.09 2.15 2jvyA4 GLU 28 HB3 0.03 -0.01 0.02 -0.04 1.99 2.00 2jvyA4 GLU 28 HG2 0.06 0.09 0.16 -0.04 2.34 2.61 2jvyA4 GLU 28 HG3 0.07 0.01 0.07 -0.04 2.34 2.45