============================================================================= 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 3.243 2.948 -6.332 -99.200 -91.000 HIS 6 0.900 -6.619 0.972 -4.403 -99.200 -91.000 TYR 10 0.840 -0.850 -6.139 1.449 -99.200 -91.000 HIS 13 0.900 -4.817 -1.739 7.472 -99.200 -91.000 HIS 14 0.900 -3.124 -5.798 6.178 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bp4A18 ASP 1 HA 0.04 -0.00 0.22 -0.75 4.63 4.14 2bp4A18 ASP 1 HB2 0.01 0.03 -0.02 -0.04 2.71 2.70 2bp4A18 ASP 1 HB3 -0.01 0.06 0.06 -0.04 2.70 2.76 2bp4A18 ALA 2 H 0.03 0.25 0.12 -0.55 8.40 8.26 2bp4A18 ALA 2 HA -0.08 0.09 0.45 -0.75 4.34 4.04 2bp4A18 ALA 2 HB3 0.05 0.02 0.11 -0.04 1.41 1.55 2bp4A18 GLU 3 H 0.09 0.19 -0.10 -0.55 8.60 8.23 2bp4A18 GLU 3 HA 0.19 0.09 0.37 -0.75 4.29 4.18 2bp4A18 GLU 3 HB2 0.08 0.03 0.10 -0.04 2.09 2.26 2bp4A18 GLU 3 HB3 0.10 0.02 0.05 -0.04 1.99 2.11 2bp4A18 GLU 3 HG2 0.08 0.00 -0.16 -0.04 2.34 2.22 2bp4A18 GLU 3 HG3 0.07 0.00 0.04 -0.04 2.34 2.42 2bp4A18 PHE 4 H 0.21 0.15 -0.32 -0.55 8.34 7.82 2bp4A18 PHE 4 HA 0.03 0.04 0.34 -0.75 4.62 4.28 2bp4A18 PHE 4 HB2 0.01 -0.00 0.08 -0.04 3.15 3.20 2bp4A18 PHE 4 HB3 -0.01 0.17 0.14 -0.04 3.06 3.32 2bp4A18 PHE 4 HD2 -0.00 0.03 -0.06 -0.04 7.28 7.20 2bp4A18 PHE 4 HE2 -0.00 0.01 -0.04 -0.04 7.38 7.31 2bp4A18 PHE 4 HZ -0.00 0.02 -0.03 -0.04 7.32 7.26 2bp4A18 ARG 5 H 0.10 0.58 -0.16 -0.55 8.46 8.43 2bp4A18 ARG 5 HA -0.21 0.03 0.42 -0.75 4.34 3.83 2bp4A18 ARG 5 HB2 -0.19 0.12 0.17 -0.04 1.90 1.96 2bp4A18 ARG 5 HB3 -0.15 -0.03 0.01 -0.04 1.80 1.60 2bp4A18 ARG 5 HG2 0.11 -0.03 0.03 -0.04 1.67 1.73 2bp4A18 ARG 5 HG3 0.16 0.15 0.03 -0.04 1.67 1.97 2bp4A18 ARG 5 HD2 -0.06 -0.01 -0.02 -0.04 3.22 3.09 2bp4A18 ARG 5 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.16 2bp4A18 HIS 6 H -0.07 0.47 -0.24 -0.55 8.41 8.03 2bp4A18 HIS 6 HA -0.02 0.04 0.47 -0.75 4.63 4.36 2bp4A18 HIS 6 HB2 0.00 0.11 0.21 -0.04 3.26 3.55 2bp4A18 HIS 6 HB3 -0.01 -0.04 0.03 -0.04 3.20 3.14 2bp4A18 HIS 6 HD2 0.01 -0.11 -0.24 -0.04 6.97 6.59 2bp4A18 HIS 6 HE1 0.00 -0.00 -0.01 -0.04 7.75 7.69 2bp4A18 ASP 7 H 0.03 0.62 -0.01 -0.55 8.40 8.48 2bp4A18 ASP 7 HA 0.12 0.02 0.40 -0.75 4.63 4.42 2bp4A18 ASP 7 HB2 -0.07 0.11 0.18 -0.04 2.71 2.89 2bp4A18 ASP 7 HB3 0.04 -0.02 0.00 -0.04 2.70 2.67 2bp4A18 SER 8 H -0.25 0.58 -0.17 -0.55 8.46 8.07 2bp4A18 SER 8 HA -0.16 0.02 0.40 -0.75 4.49 4.00 2bp4A18 SER 8 HB2 -0.64 0.05 0.12 -0.04 3.95 3.43 2bp4A18 SER 8 HB3 -0.29 0.10 0.12 -0.04 3.93 3.82 2bp4A18 GLY 9 H -0.05 0.49 -0.25 -0.55 8.43 8.06 2bp4A18 GLY 9 HA2 0.01 0.07 0.34 -0.51 4.01 3.91 2bp4A18 GLY 9 HA3 -0.04 0.00 0.43 -0.51 4.01 3.89 2bp4A18 TYR 10 H 0.13 0.63 -0.08 -0.55 8.29 8.41 2bp4A18 TYR 10 HA -0.17 0.00 0.44 -0.75 4.56 4.08 2bp4A18 TYR 10 HB2 -0.07 -0.05 0.10 -0.04 3.06 3.00 2bp4A18 TYR 10 HB3 -0.05 0.14 0.24 -0.04 2.98 3.26 2bp4A18 TYR 10 HD2 -0.14 0.02 0.04 -0.04 7.15 7.03 2bp4A18 TYR 10 HE2 0.13 -0.02 -0.03 -0.04 6.85 6.89 2bp4A18 GLU 11 H -0.12 0.57 -0.16 -0.55 8.60 8.35 2bp4A18 GLU 11 HA -0.73 0.06 0.25 -0.75 4.29 3.11 2bp4A18 GLU 11 HB2 -0.12 0.08 0.17 -0.04 2.09 2.17 2bp4A18 GLU 11 HB3 -0.14 -0.04 -0.06 -0.04 1.99 1.71 2bp4A18 GLU 11 HG2 -0.04 0.02 0.03 -0.04 2.34 2.30 2bp4A18 GLU 11 HG3 -0.04 -0.07 -0.02 -0.04 2.34 2.18 2bp4A18 VAL 12 H -0.12 0.46 -0.29 -0.55 8.24 7.74 2bp4A18 VAL 12 HA -0.06 0.01 0.38 -0.75 4.13 3.71 2bp4A18 VAL 12 HB -0.05 0.11 0.17 -0.04 2.12 2.30 2bp4A18 VAL 12 HG13 -0.02 -0.03 -0.09 -0.04 0.97 0.80 2bp4A18 VAL 12 HG23 -0.06 -0.02 0.02 -0.04 0.95 0.85 2bp4A18 HIS 13 H -0.03 0.54 -0.12 -0.55 8.41 8.26 2bp4A18 HIS 13 HA -0.03 -0.01 0.48 -0.75 4.63 4.31 2bp4A18 HIS 13 HB2 -0.10 0.02 0.14 -0.04 3.26 3.29 2bp4A18 HIS 13 HB3 -0.34 0.05 0.18 -0.04 3.20 3.05 2bp4A18 HIS 13 HD2 0.06 0.01 0.13 -0.04 6.97 7.12 2bp4A18 HIS 13 HE1 0.12 -0.04 -0.01 -0.04 7.75 7.78 2bp4A18 HIS 14 H -0.25 0.71 -0.17 -0.55 8.41 8.14 2bp4A18 HIS 14 HA -0.17 0.12 0.83 -0.75 4.63 4.66 2bp4A18 HIS 14 HB2 -0.37 0.03 0.15 -0.04 3.26 3.03 2bp4A18 HIS 14 HB3 -0.13 -0.06 0.14 -0.04 3.20 3.11 2bp4A18 HIS 14 HD2 -0.71 0.12 -0.42 -0.04 6.97 5.92 2bp4A18 HIS 14 HE1 0.07 -0.05 -0.01 -0.04 7.75 7.71 2bp4A18 GLN 15 H -0.00 0.26 -0.56 -0.55 8.47 7.63 2bp4A18 GLN 15 HA -0.07 0.17 0.46 -0.75 4.36 4.16 2bp4A18 GLN 15 HB2 -0.02 -0.13 0.11 -0.04 2.15 2.07 2bp4A18 GLN 15 HB3 -0.03 0.12 0.17 -0.04 2.02 2.23 2bp4A18 GLN 15 HG2 0.01 0.12 0.04 -0.04 2.40 2.53 2bp4A18 GLN 15 HG3 -0.00 -0.11 -0.18 -0.04 2.39 2.06 2bp4A18 GLN 15 HE21 0.01 0.58 0.17 -0.04 6.97 7.69 2bp4A18 GLN 15 HE22 0.01 -0.14 0.04 -0.04 7.69 7.56 2bp4A18 LYS 16 H -0.03 0.18 0.07 -0.55 8.42 8.09 2bp4A18 LYS 16 HA -0.02 0.28 0.70 -0.75 4.32 4.52 2bp4A18 LYS 16 HB2 -0.02 -0.03 0.07 -0.04 1.87 1.85 2bp4A18 LYS 16 HB3 -0.02 -0.02 0.05 -0.04 1.79 1.76 2bp4A18 LYS 16 HG2 -0.02 -0.05 -0.04 -0.04 1.46 1.30 2bp4A18 LYS 16 HG3 -0.03 0.19 -0.35 -0.04 1.46 1.24 2bp4A18 LYS 16 HD2 -0.06 -0.05 0.01 -0.04 1.69 1.55 2bp4A18 LYS 16 HD3 -0.03 -0.09 0.00 -0.04 1.68 1.52 2bp4A18 LYS 16 HE2 -0.03 -0.12 -0.00 -0.04 2.99 2.80 2bp4A18 LYS 16 HE3 -0.04 0.06 -0.00 -0.04 2.99 2.97