============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 4 1.000 2.925 3.264 -6.276 -99.200 -91.000 HIS 6 0.900 -5.772 -2.619 -3.093 -99.200 -91.000 TYR 10 0.840 -1.817 -6.308 1.974 -99.200 -91.000 HIS 13 0.900 -4.951 -1.767 7.453 -99.200 -91.000 HIS 14 0.900 -3.218 -5.835 6.819 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bp4A17 ASP 1 HA 0.09 0.02 0.23 -0.75 4.63 4.22 2bp4A17 ASP 1 HB2 0.02 0.06 0.08 -0.04 2.71 2.83 2bp4A17 ASP 1 HB3 0.05 -0.07 0.10 -0.04 2.70 2.73 2bp4A17 ALA 2 H 0.05 0.25 0.13 -0.55 8.40 8.28 2bp4A17 ALA 2 HA 0.08 0.08 0.33 -0.75 4.34 4.07 2bp4A17 ALA 2 HB3 0.03 0.03 0.11 -0.04 1.41 1.53 2bp4A17 GLU 3 H 0.07 0.18 -0.16 -0.55 8.60 8.14 2bp4A17 GLU 3 HA 0.04 0.09 0.37 -0.75 4.29 4.04 2bp4A17 GLU 3 HB2 0.03 0.02 0.09 -0.04 2.09 2.18 2bp4A17 GLU 3 HB3 0.08 0.03 0.03 -0.04 1.99 2.09 2bp4A17 GLU 3 HG2 0.06 -0.00 -0.12 -0.04 2.34 2.24 2bp4A17 GLU 3 HG3 0.01 0.00 0.05 -0.04 2.34 2.36 2bp4A17 PHE 4 H 0.23 0.18 -0.30 -0.55 8.34 7.89 2bp4A17 PHE 4 HA 0.04 0.06 0.39 -0.75 4.62 4.36 2bp4A17 PHE 4 HB2 0.02 0.00 0.08 -0.04 3.15 3.21 2bp4A17 PHE 4 HB3 0.02 0.15 0.16 -0.04 3.06 3.35 2bp4A17 PHE 4 HD2 0.02 0.02 -0.02 -0.04 7.28 7.26 2bp4A17 PHE 4 HE2 0.01 0.01 -0.04 -0.04 7.38 7.32 2bp4A17 PHE 4 HZ 0.01 0.02 -0.04 -0.04 7.32 7.27 2bp4A17 ARG 5 H 0.18 0.63 -0.04 -0.55 8.46 8.67 2bp4A17 ARG 5 HA -0.35 0.04 0.41 -0.75 4.34 3.68 2bp4A17 ARG 5 HB2 0.07 0.08 0.11 -0.04 1.90 2.11 2bp4A17 ARG 5 HB3 0.00 -0.02 0.00 -0.04 1.80 1.75 2bp4A17 ARG 5 HG2 0.14 -0.02 0.02 -0.04 1.67 1.77 2bp4A17 ARG 5 HG3 0.27 0.13 0.02 -0.04 1.67 2.05 2bp4A17 ARG 5 HD2 0.07 -0.01 -0.04 -0.04 3.22 3.20 2bp4A17 ARG 5 HD3 0.07 0.00 -0.02 -0.04 3.22 3.23 2bp4A17 HIS 6 H 0.10 0.48 -0.30 -0.55 8.41 8.14 2bp4A17 HIS 6 HA -0.03 0.03 0.43 -0.75 4.63 4.31 2bp4A17 HIS 6 HB2 -0.01 0.02 0.11 -0.04 3.26 3.34 2bp4A17 HIS 6 HB3 -0.01 0.08 0.21 -0.04 3.20 3.43 2bp4A17 HIS 6 HD2 -0.06 0.02 -0.16 -0.04 6.97 6.73 2bp4A17 HIS 6 HE1 -0.02 0.00 -0.01 -0.04 7.75 7.68 2bp4A17 ASP 7 H 0.05 0.61 -0.02 -0.55 8.40 8.49 2bp4A17 ASP 7 HA 0.02 0.02 0.37 -0.75 4.63 4.29 2bp4A17 ASP 7 HB2 0.06 0.04 0.15 -0.04 2.71 2.92 2bp4A17 ASP 7 HB3 -0.02 0.07 0.17 -0.04 2.70 2.87 2bp4A17 SER 8 H -0.25 0.64 -0.13 -0.55 8.46 8.17 2bp4A17 SER 8 HA -0.13 0.02 0.38 -0.75 4.49 4.01 2bp4A17 SER 8 HB2 -0.65 0.04 0.11 -0.04 3.95 3.42 2bp4A17 SER 8 HB3 -0.39 0.07 0.11 -0.04 3.93 3.67 2bp4A17 GLY 9 H -0.15 0.51 -0.28 -0.55 8.43 7.96 2bp4A17 GLY 9 HA2 -0.11 0.08 0.34 -0.51 4.01 3.80 2bp4A17 GLY 9 HA3 -0.10 0.00 0.42 -0.51 4.01 3.82 2bp4A17 TYR 10 H -0.07 0.59 -0.10 -0.55 8.29 8.16 2bp4A17 TYR 10 HA -0.21 0.01 0.44 -0.75 4.56 4.05 2bp4A17 TYR 10 HB2 -0.32 -0.02 0.12 -0.04 3.06 2.79 2bp4A17 TYR 10 HB3 -0.18 0.15 0.22 -0.04 2.98 3.12 2bp4A17 TYR 10 HD2 -0.12 0.02 -0.02 -0.04 7.15 6.98 2bp4A17 TYR 10 HE2 0.09 -0.01 -0.03 -0.04 6.85 6.85 2bp4A17 GLU 11 H -0.01 0.54 -0.17 -0.55 8.60 8.41 2bp4A17 GLU 11 HA -0.26 0.08 0.28 -0.75 4.29 3.63 2bp4A17 GLU 11 HB2 -0.03 0.08 0.15 -0.04 2.09 2.24 2bp4A17 GLU 11 HB3 -0.04 -0.04 -0.04 -0.04 1.99 1.82 2bp4A17 GLU 11 HG2 0.16 0.04 0.04 -0.04 2.34 2.53 2bp4A17 GLU 11 HG3 0.04 -0.07 -0.01 -0.04 2.34 2.26 2bp4A17 VAL 12 H -0.09 0.40 -0.33 -0.55 8.24 7.66 2bp4A17 VAL 12 HA -0.05 0.02 0.47 -0.75 4.13 3.81 2bp4A17 VAL 12 HB -0.07 0.12 0.18 -0.04 2.12 2.31 2bp4A17 VAL 12 HG13 -0.03 -0.03 -0.10 -0.04 0.97 0.77 2bp4A17 VAL 12 HG23 -0.05 -0.01 0.02 -0.04 0.95 0.86 2bp4A17 HIS 13 H -0.07 0.48 -0.14 -0.55 8.41 8.13 2bp4A17 HIS 13 HA -0.10 -0.01 0.41 -0.75 4.63 4.18 2bp4A17 HIS 13 HB2 -0.19 0.03 0.14 -0.04 3.26 3.20 2bp4A17 HIS 13 HB3 -0.50 0.06 0.18 -0.04 3.20 2.90 2bp4A17 HIS 13 HD2 -0.00 0.02 0.13 -0.04 6.97 7.07 2bp4A17 HIS 13 HE1 0.05 -0.04 -0.01 -0.04 7.75 7.71 2bp4A17 HIS 14 H -0.35 0.67 -0.20 -0.55 8.41 7.99 2bp4A17 HIS 14 HA -0.22 0.16 0.89 -0.75 4.63 4.71 2bp4A17 HIS 14 HB2 -0.66 0.03 0.14 -0.04 3.26 2.74 2bp4A17 HIS 14 HB3 -0.28 -0.05 0.11 -0.04 3.20 2.93 2bp4A17 HIS 14 HD2 -0.62 0.22 -0.37 -0.04 6.97 6.16 2bp4A17 HIS 14 HE1 -0.02 -0.05 -0.02 -0.04 7.75 7.62 2bp4A17 GLN 15 H -0.03 0.24 -0.36 -0.55 8.47 7.77 2bp4A17 GLN 15 HA -0.06 0.17 0.56 -0.75 4.36 4.28 2bp4A17 GLN 15 HB2 -0.03 0.14 0.17 -0.04 2.15 2.39 2bp4A17 GLN 15 HB3 -0.02 -0.08 0.07 -0.04 2.02 1.95 2bp4A17 GLN 15 HG2 -0.02 -0.06 -0.10 -0.04 2.40 2.18 2bp4A17 GLN 15 HG3 -0.03 -0.00 0.09 -0.04 2.39 2.41 2bp4A17 GLN 15 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.86 2bp4A17 GLN 15 HE22 -0.01 -0.05 -0.00 -0.04 7.69 7.58 2bp4A17 LYS 16 H -0.03 0.28 0.10 -0.55 8.42 8.22 2bp4A17 LYS 16 HA -0.02 0.19 0.46 -0.75 4.32 4.19 2bp4A17 LYS 16 HB2 -0.02 -0.04 0.06 -0.04 1.87 1.83 2bp4A17 LYS 16 HB3 -0.03 0.13 -0.17 -0.04 1.79 1.68 2bp4A17 LYS 16 HG2 -0.02 -0.04 0.08 -0.04 1.46 1.44 2bp4A17 LYS 16 HG3 -0.01 -0.04 0.01 -0.04 1.46 1.38 2bp4A17 LYS 16 HD2 -0.03 -0.05 -0.04 -0.04 1.69 1.53 2bp4A17 LYS 16 HD3 -0.05 0.20 -0.21 -0.04 1.68 1.59 2bp4A17 LYS 16 HE2 -0.02 -0.07 0.08 -0.04 2.99 2.94 2bp4A17 LYS 16 HE3 0.00 -0.08 0.02 -0.04 2.99 2.89