============================================================================= 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 4.061 4.198 -5.315 -99.200 -91.000 HIS 6 0.900 -5.162 -1.960 -4.001 -99.200 -91.000 TYR 10 0.840 -3.225 -5.914 1.046 -99.200 -91.000 HIS 13 0.900 -5.009 -2.009 7.076 -99.200 -91.000 HIS 14 0.900 -2.207 -6.232 5.727 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bp4A16 ASP 1 HA 0.03 0.03 0.20 -0.75 4.63 4.13 2bp4A16 ASP 1 HB2 -0.01 0.12 0.08 -0.04 2.71 2.86 2bp4A16 ASP 1 HB3 0.10 -0.09 0.01 -0.04 2.70 2.67 2bp4A16 ALA 2 H 0.05 0.13 0.14 -0.55 8.40 8.17 2bp4A16 ALA 2 HA 0.07 0.20 0.55 -0.75 4.34 4.40 2bp4A16 ALA 2 HB3 0.03 0.03 0.11 -0.04 1.41 1.53 2bp4A16 GLU 3 H 0.06 0.10 0.07 -0.55 8.60 8.29 2bp4A16 GLU 3 HA 0.05 0.12 0.33 -0.75 4.29 4.04 2bp4A16 GLU 3 HB2 0.02 0.02 0.12 -0.04 2.09 2.21 2bp4A16 GLU 3 HB3 0.07 0.02 0.05 -0.04 1.99 2.09 2bp4A16 GLU 3 HG2 0.05 0.00 -0.06 -0.04 2.34 2.29 2bp4A16 GLU 3 HG3 -0.01 0.02 0.06 -0.04 2.34 2.37 2bp4A16 PHE 4 H 0.22 0.07 -0.30 -0.55 8.34 7.77 2bp4A16 PHE 4 HA 0.02 0.06 0.40 -0.75 4.62 4.36 2bp4A16 PHE 4 HB2 0.01 -0.02 0.05 -0.04 3.15 3.16 2bp4A16 PHE 4 HB3 0.02 0.16 -0.02 -0.04 3.06 3.18 2bp4A16 PHE 4 HD2 0.01 0.03 -0.06 -0.04 7.28 7.22 2bp4A16 PHE 4 HE2 0.01 0.01 -0.04 -0.04 7.38 7.32 2bp4A16 PHE 4 HZ 0.01 0.01 -0.03 -0.04 7.32 7.27 2bp4A16 ARG 5 H 0.21 0.32 -0.35 -0.55 8.46 8.08 2bp4A16 ARG 5 HA -0.12 0.05 0.35 -0.75 4.34 3.86 2bp4A16 ARG 5 HB2 0.11 0.12 0.20 -0.04 1.90 2.28 2bp4A16 ARG 5 HB3 0.05 -0.03 0.01 -0.04 1.80 1.79 2bp4A16 ARG 5 HG2 0.15 -0.05 0.04 -0.04 1.67 1.77 2bp4A16 ARG 5 HG3 0.31 0.13 0.09 -0.04 1.67 2.16 2bp4A16 ARG 5 HD2 0.07 -0.05 0.02 -0.04 3.22 3.22 2bp4A16 ARG 5 HD3 0.10 -0.03 0.02 -0.04 3.22 3.27 2bp4A16 HIS 6 H 0.13 0.45 -0.17 -0.55 8.41 8.27 2bp4A16 HIS 6 HA -0.01 0.05 0.45 -0.75 4.63 4.36 2bp4A16 HIS 6 HB2 -0.00 0.01 0.10 -0.04 3.26 3.34 2bp4A16 HIS 6 HB3 -0.02 0.04 0.20 -0.04 3.20 3.38 2bp4A16 HIS 6 HD2 -0.08 0.01 -0.13 -0.04 6.97 6.72 2bp4A16 HIS 6 HE1 0.01 0.01 -0.01 -0.04 7.75 7.72 2bp4A16 ASP 7 H 0.03 0.65 -0.05 -0.55 8.40 8.49 2bp4A16 ASP 7 HA -0.10 0.02 0.31 -0.75 4.63 4.11 2bp4A16 ASP 7 HB2 0.01 0.00 0.12 -0.04 2.71 2.81 2bp4A16 ASP 7 HB3 -0.08 0.06 0.15 -0.04 2.70 2.80 2bp4A16 SER 8 H -0.25 0.65 -0.09 -0.55 8.46 8.23 2bp4A16 SER 8 HA -0.18 0.00 0.41 -0.75 4.49 3.97 2bp4A16 SER 8 HB2 -0.71 0.04 0.13 -0.04 3.95 3.37 2bp4A16 SER 8 HB3 -0.34 0.05 0.14 -0.04 3.93 3.74 2bp4A16 GLY 9 H -0.13 0.61 -0.20 -0.55 8.43 8.16 2bp4A16 GLY 9 HA2 -0.08 0.08 0.33 -0.51 4.01 3.83 2bp4A16 GLY 9 HA3 -0.07 0.00 0.37 -0.51 4.01 3.80 2bp4A16 TYR 10 H -0.10 0.61 -0.08 -0.55 8.29 8.17 2bp4A16 TYR 10 HA -0.30 0.01 0.43 -0.75 4.56 3.94 2bp4A16 TYR 10 HB2 -0.42 0.08 0.16 -0.04 3.06 2.83 2bp4A16 TYR 10 HB3 -0.23 0.11 0.18 -0.04 2.98 3.00 2bp4A16 TYR 10 HD2 -0.20 0.02 -0.13 -0.04 7.15 6.80 2bp4A16 TYR 10 HE2 0.05 -0.02 -0.02 -0.04 6.85 6.83 2bp4A16 GLU 11 H -0.01 0.62 -0.13 -0.55 8.60 8.54 2bp4A16 GLU 11 HA 0.02 -0.02 0.40 -0.75 4.29 3.93 2bp4A16 GLU 11 HB2 -0.04 0.14 0.22 -0.04 2.09 2.36 2bp4A16 GLU 11 HB3 -0.01 -0.04 0.01 -0.04 1.99 1.91 2bp4A16 GLU 11 HG2 0.07 -0.01 0.06 -0.04 2.34 2.41 2bp4A16 GLU 11 HG3 -0.00 -0.05 0.00 -0.04 2.34 2.25 2bp4A16 VAL 12 H -0.07 0.58 -0.11 -0.55 8.24 8.09 2bp4A16 VAL 12 HA -0.04 0.17 0.41 -0.75 4.13 3.92 2bp4A16 VAL 12 HB -0.05 0.08 0.14 -0.04 2.12 2.24 2bp4A16 VAL 12 HG13 -0.04 -0.02 -0.05 -0.04 0.97 0.82 2bp4A16 VAL 12 HG23 -0.05 -0.02 0.04 -0.04 0.95 0.88 2bp4A16 HIS 13 H -0.10 0.34 -0.41 -0.55 8.41 7.69 2bp4A16 HIS 13 HA -0.10 -0.03 0.38 -0.75 4.63 4.13 2bp4A16 HIS 13 HB2 -0.28 0.10 0.16 -0.04 3.26 3.20 2bp4A16 HIS 13 HB3 -0.68 0.11 0.12 -0.04 3.20 2.71 2bp4A16 HIS 13 HD2 -0.08 -0.02 0.01 -0.04 6.97 6.84 2bp4A16 HIS 13 HE1 0.00 -0.04 -0.01 -0.04 7.75 7.66 2bp4A16 HIS 14 H -0.13 0.26 -0.36 -0.55 8.41 7.63 2bp4A16 HIS 14 HA -0.07 0.11 0.69 -0.75 4.63 4.61 2bp4A16 HIS 14 HB2 -0.02 0.01 0.16 -0.04 3.26 3.37 2bp4A16 HIS 14 HB3 -0.03 -0.08 0.02 -0.04 3.20 3.08 2bp4A16 HIS 14 HD2 0.15 0.08 -0.38 -0.04 6.97 6.78 2bp4A16 HIS 14 HE1 -0.53 -0.07 -0.01 -0.04 7.75 7.10 2bp4A16 GLN 15 H 0.04 0.61 0.24 -0.55 8.47 8.82 2bp4A16 GLN 15 HA 0.03 0.03 0.47 -0.75 4.36 4.14 2bp4A16 GLN 15 HB2 0.02 0.05 0.09 -0.04 2.15 2.26 2bp4A16 GLN 15 HB3 0.02 -0.05 0.02 -0.04 2.02 1.97 2bp4A16 GLN 15 HG2 0.06 -0.01 -0.02 -0.04 2.40 2.38 2bp4A16 GLN 15 HG3 0.07 0.03 0.12 -0.04 2.39 2.57 2bp4A16 GLN 15 HE21 0.06 0.01 0.04 -0.04 6.97 7.04 2bp4A16 GLN 15 HE22 0.04 -0.04 0.01 -0.04 7.69 7.66 2bp4A16 LYS 16 H 0.00 0.22 0.10 -0.55 8.42 8.19 2bp4A16 LYS 16 HA -0.01 0.24 0.68 -0.75 4.32 4.47 2bp4A16 LYS 16 HB2 -0.02 -0.03 0.02 -0.04 1.87 1.81 2bp4A16 LYS 16 HB3 -0.02 -0.04 0.03 -0.04 1.79 1.72 2bp4A16 LYS 16 HG2 -0.03 0.19 -0.25 -0.04 1.46 1.33 2bp4A16 LYS 16 HG3 -0.02 0.11 -0.80 -0.04 1.46 0.71 2bp4A16 LYS 16 HD2 -0.04 -0.10 -0.05 -0.04 1.69 1.46 2bp4A16 LYS 16 HD3 -0.05 -0.08 -0.05 -0.04 1.68 1.46 2bp4A16 LYS 16 HE2 -0.07 0.09 -0.07 -0.04 2.99 2.90 2bp4A16 LYS 16 HE3 -0.09 -0.14 -0.01 -0.04 2.99 2.70