============================================================================= 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 3.078 3.086 -6.187 -99.200 -91.000 HIS 6 0.900 -6.837 0.703 -4.477 -99.200 -91.000 TYR 10 0.840 -0.937 -6.246 1.743 -99.200 -91.000 HIS 13 0.900 -4.875 -1.427 7.509 -99.200 -91.000 HIS 14 0.900 -3.358 -5.499 6.381 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bp4A3 ASP 1 HA 0.02 -0.02 0.25 -0.75 4.63 4.12 2bp4A3 ASP 1 HB2 0.07 -0.04 0.07 -0.04 2.71 2.76 2bp4A3 ASP 1 HB3 0.06 -0.14 0.03 -0.04 2.70 2.61 2bp4A3 ALA 2 H 0.04 0.16 0.14 -0.55 8.40 8.19 2bp4A3 ALA 2 HA -0.08 0.16 0.48 -0.75 4.34 4.15 2bp4A3 ALA 2 HB3 0.04 0.03 0.10 -0.04 1.41 1.54 2bp4A3 GLU 3 H 0.09 0.09 -0.03 -0.55 8.60 8.20 2bp4A3 GLU 3 HA 0.18 0.11 0.38 -0.75 4.29 4.21 2bp4A3 GLU 3 HB2 0.10 -0.00 0.06 -0.04 2.09 2.20 2bp4A3 GLU 3 HB3 0.08 0.07 0.02 -0.04 1.99 2.12 2bp4A3 GLU 3 HG2 0.06 0.08 0.04 -0.04 2.34 2.47 2bp4A3 GLU 3 HG3 0.10 -0.01 0.05 -0.04 2.34 2.44 2bp4A3 PHE 4 H 0.21 0.11 -0.31 -0.55 8.34 7.80 2bp4A3 PHE 4 HA 0.03 0.05 0.36 -0.75 4.62 4.30 2bp4A3 PHE 4 HB2 0.01 -0.02 0.07 -0.04 3.15 3.17 2bp4A3 PHE 4 HB3 -0.01 0.24 0.08 -0.04 3.06 3.33 2bp4A3 PHE 4 HD2 -0.00 0.03 -0.07 -0.04 7.28 7.20 2bp4A3 PHE 4 HE2 -0.00 0.01 -0.04 -0.04 7.38 7.31 2bp4A3 PHE 4 HZ -0.00 0.01 -0.03 -0.04 7.32 7.26 2bp4A3 ARG 5 H 0.10 0.35 -0.28 -0.55 8.46 8.09 2bp4A3 ARG 5 HA -0.15 0.04 0.36 -0.75 4.34 3.84 2bp4A3 ARG 5 HB2 -0.18 0.08 0.18 -0.04 1.90 1.94 2bp4A3 ARG 5 HB3 -0.13 -0.03 0.02 -0.04 1.80 1.62 2bp4A3 ARG 5 HG2 0.10 -0.04 0.03 -0.04 1.67 1.72 2bp4A3 ARG 5 HG3 0.21 0.15 0.09 -0.04 1.67 2.07 2bp4A3 ARG 5 HD2 0.03 0.01 -0.03 -0.04 3.22 3.20 2bp4A3 ARG 5 HD3 -0.03 -0.04 -0.03 -0.04 3.22 3.07 2bp4A3 HIS 6 H -0.07 0.52 -0.17 -0.55 8.41 8.13 2bp4A3 HIS 6 HA -0.01 0.05 0.49 -0.75 4.63 4.40 2bp4A3 HIS 6 HB2 0.00 0.08 0.20 -0.04 3.26 3.51 2bp4A3 HIS 6 HB3 -0.01 -0.03 0.02 -0.04 3.20 3.14 2bp4A3 HIS 6 HD2 0.02 -0.12 -0.24 -0.04 6.97 6.57 2bp4A3 HIS 6 HE1 0.00 0.00 -0.01 -0.04 7.75 7.70 2bp4A3 ASP 7 H 0.03 0.64 -0.04 -0.55 8.40 8.48 2bp4A3 ASP 7 HA 0.09 0.03 0.38 -0.75 4.63 4.37 2bp4A3 ASP 7 HB2 -0.08 0.10 0.20 -0.04 2.71 2.89 2bp4A3 ASP 7 HB3 0.01 -0.03 -0.01 -0.04 2.70 2.64 2bp4A3 SER 8 H -0.26 0.71 -0.06 -0.55 8.46 8.30 2bp4A3 SER 8 HA -0.16 0.00 0.36 -0.75 4.49 3.94 2bp4A3 SER 8 HB2 -0.71 0.03 0.11 -0.04 3.95 3.34 2bp4A3 SER 8 HB3 -0.33 0.08 0.10 -0.04 3.93 3.73 2bp4A3 GLY 9 H -0.06 0.43 -0.41 -0.55 8.43 7.84 2bp4A3 GLY 9 HA2 0.00 0.08 0.34 -0.51 4.01 3.92 2bp4A3 GLY 9 HA3 -0.04 0.00 0.44 -0.51 4.01 3.90 2bp4A3 TYR 10 H 0.13 0.58 -0.06 -0.55 8.29 8.38 2bp4A3 TYR 10 HA -0.18 0.01 0.47 -0.75 4.56 4.11 2bp4A3 TYR 10 HB2 -0.05 -0.04 0.11 -0.04 3.06 3.04 2bp4A3 TYR 10 HB3 -0.04 0.16 0.25 -0.04 2.98 3.31 2bp4A3 TYR 10 HD2 -0.06 0.02 0.01 -0.04 7.15 7.08 2bp4A3 TYR 10 HE2 0.13 -0.02 -0.04 -0.04 6.85 6.89 2bp4A3 GLU 11 H -0.06 0.60 -0.12 -0.55 8.60 8.48 2bp4A3 GLU 11 HA -0.56 0.04 0.25 -0.75 4.29 3.26 2bp4A3 GLU 11 HB2 -0.10 0.07 0.14 -0.04 2.09 2.16 2bp4A3 GLU 11 HB3 -0.12 -0.05 -0.03 -0.04 1.99 1.75 2bp4A3 GLU 11 HG2 -0.08 -0.03 -0.00 -0.04 2.34 2.19 2bp4A3 GLU 11 HG3 0.07 0.10 0.03 -0.04 2.34 2.50 2bp4A3 VAL 12 H -0.11 0.45 -0.34 -0.55 8.24 7.69 2bp4A3 VAL 12 HA -0.06 0.01 0.44 -0.75 4.13 3.76 2bp4A3 VAL 12 HB -0.05 0.12 0.19 -0.04 2.12 2.33 2bp4A3 VAL 12 HG13 -0.02 -0.02 -0.08 -0.04 0.97 0.80 2bp4A3 VAL 12 HG23 -0.05 -0.02 0.02 -0.04 0.95 0.86 2bp4A3 HIS 13 H -0.05 0.52 -0.08 -0.55 8.41 8.26 2bp4A3 HIS 13 HA -0.06 -0.01 0.38 -0.75 4.63 4.19 2bp4A3 HIS 13 HB2 -0.14 0.05 0.15 -0.04 3.26 3.29 2bp4A3 HIS 13 HB3 -0.47 0.02 0.17 -0.04 3.20 2.89 2bp4A3 HIS 13 HD2 0.04 0.02 0.14 -0.04 6.97 7.12 2bp4A3 HIS 13 HE1 0.11 -0.04 -0.01 -0.04 7.75 7.77 2bp4A3 HIS 14 H -0.25 0.63 -0.24 -0.55 8.41 8.01 2bp4A3 HIS 14 HA -0.16 0.16 0.82 -0.75 4.63 4.71 2bp4A3 HIS 14 HB2 -0.39 0.04 0.10 -0.04 3.26 2.97 2bp4A3 HIS 14 HB3 -0.13 -0.05 0.16 -0.04 3.20 3.13 2bp4A3 HIS 14 HD2 -0.61 0.18 -0.39 -0.04 6.97 6.11 2bp4A3 HIS 14 HE1 0.06 -0.05 -0.01 -0.04 7.75 7.71 2bp4A3 GLN 15 H -0.02 0.27 -0.57 -0.55 8.47 7.61 2bp4A3 GLN 15 HA -0.08 0.09 0.40 -0.75 4.36 4.01 2bp4A3 GLN 15 HB2 -0.03 -0.22 0.14 -0.04 2.15 2.00 2bp4A3 GLN 15 HB3 -0.05 0.13 0.21 -0.04 2.02 2.27 2bp4A3 GLN 15 HG2 0.00 0.14 0.01 -0.04 2.40 2.51 2bp4A3 GLN 15 HG3 -0.01 -0.07 -0.25 -0.04 2.39 2.02 2bp4A3 GLN 15 HE21 -0.00 0.60 0.17 -0.04 6.97 7.70 2bp4A3 GLN 15 HE22 -0.01 -0.13 0.04 -0.04 7.69 7.55 2bp4A3 LYS 16 H -0.03 0.04 0.08 -0.55 8.42 7.95 2bp4A3 LYS 16 HA -0.02 0.17 0.35 -0.75 4.32 4.07 2bp4A3 LYS 16 HB2 -0.03 0.05 -0.19 -0.04 1.87 1.66 2bp4A3 LYS 16 HB3 -0.02 -0.05 0.06 -0.04 1.79 1.74 2bp4A3 LYS 16 HG2 -0.01 -0.08 0.06 -0.04 1.46 1.38 2bp4A3 LYS 16 HG3 -0.02 0.24 0.16 -0.04 1.46 1.80 2bp4A3 LYS 16 HD2 -0.01 -0.07 -0.01 -0.04 1.69 1.55 2bp4A3 LYS 16 HD3 -0.02 -0.04 -0.00 -0.04 1.68 1.57 2bp4A3 LYS 16 HE2 -0.02 -0.04 -0.10 -0.04 2.99 2.78 2bp4A3 LYS 16 HE3 -0.02 -0.09 -0.02 -0.04 2.99 2.81