============================================================================= 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 2.913 3.450 -6.293 -99.200 -91.000 HIS 6 0.900 -6.384 0.413 -5.408 -99.200 -91.000 TYR 10 0.840 -0.938 -6.301 1.781 -99.200 -91.000 HIS 13 0.900 -4.840 -1.350 7.569 -99.200 -91.000 HIS 14 0.900 -3.406 -5.329 6.342 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bp4A2 ASP 1 HA -0.02 0.05 0.21 -0.75 4.63 4.11 2bp4A2 ASP 1 HB2 -0.01 -0.17 0.15 -0.04 2.71 2.64 2bp4A2 ASP 1 HB3 -0.02 0.06 -0.01 -0.04 2.70 2.69 2bp4A2 ALA 2 H -0.02 0.17 0.12 -0.55 8.40 8.12 2bp4A2 ALA 2 HA -0.18 0.14 0.46 -0.75 4.34 4.01 2bp4A2 ALA 2 HB3 -0.03 0.02 0.12 -0.04 1.41 1.48 2bp4A2 GLU 3 H -0.03 0.17 0.07 -0.55 8.60 8.26 2bp4A2 GLU 3 HA 0.01 0.08 0.25 -0.75 4.29 3.87 2bp4A2 GLU 3 HB2 0.05 0.05 0.05 -0.04 2.09 2.20 2bp4A2 GLU 3 HB3 0.07 0.05 0.06 -0.04 1.99 2.12 2bp4A2 GLU 3 HG2 0.04 -0.03 0.11 -0.04 2.34 2.42 2bp4A2 GLU 3 HG3 0.05 0.07 0.04 -0.04 2.34 2.47 2bp4A2 PHE 4 H 0.12 0.15 -0.41 -0.55 8.34 7.64 2bp4A2 PHE 4 HA -0.01 0.05 0.39 -0.75 4.62 4.30 2bp4A2 PHE 4 HB2 -0.03 0.02 0.03 -0.04 3.15 3.14 2bp4A2 PHE 4 HB3 -0.06 0.16 -0.04 -0.04 3.06 3.08 2bp4A2 PHE 4 HD2 -0.02 0.03 -0.06 -0.04 7.28 7.20 2bp4A2 PHE 4 HE2 -0.01 0.01 -0.03 -0.04 7.38 7.31 2bp4A2 PHE 4 HZ -0.01 0.01 -0.03 -0.04 7.32 7.26 2bp4A2 ARG 5 H -0.02 0.41 -0.29 -0.55 8.46 8.02 2bp4A2 ARG 5 HA -0.23 0.04 0.40 -0.75 4.34 3.80 2bp4A2 ARG 5 HB2 -0.14 0.18 0.22 -0.04 1.90 2.11 2bp4A2 ARG 5 HB3 -0.03 -0.04 0.01 -0.04 1.80 1.70 2bp4A2 ARG 5 HG2 0.06 -0.04 0.04 -0.04 1.67 1.69 2bp4A2 ARG 5 HG3 0.22 0.06 0.06 -0.04 1.67 1.97 2bp4A2 ARG 5 HD2 0.02 -0.03 0.02 -0.04 3.22 3.18 2bp4A2 ARG 5 HD3 0.06 -0.03 0.01 -0.04 3.22 3.22 2bp4A2 HIS 6 H -0.25 0.39 -0.14 -0.55 8.41 7.86 2bp4A2 HIS 6 HA -0.01 0.05 0.48 -0.75 4.63 4.40 2bp4A2 HIS 6 HB2 0.00 0.09 0.17 -0.04 3.26 3.48 2bp4A2 HIS 6 HB3 -0.01 -0.01 0.03 -0.04 3.20 3.17 2bp4A2 HIS 6 HD2 0.01 -0.06 -0.10 -0.04 6.97 6.78 2bp4A2 HIS 6 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.70 2bp4A2 ASP 7 H 0.02 0.67 -0.05 -0.55 8.40 8.50 2bp4A2 ASP 7 HA 0.10 0.03 0.36 -0.75 4.63 4.36 2bp4A2 ASP 7 HB2 -0.06 0.11 0.19 -0.04 2.71 2.91 2bp4A2 ASP 7 HB3 0.02 -0.02 -0.02 -0.04 2.70 2.64 2bp4A2 SER 8 H -0.23 0.62 -0.10 -0.55 8.46 8.20 2bp4A2 SER 8 HA -0.15 -0.00 0.33 -0.75 4.49 3.91 2bp4A2 SER 8 HB2 -0.65 0.05 0.13 -0.04 3.95 3.44 2bp4A2 SER 8 HB3 -0.31 0.05 0.14 -0.04 3.93 3.77 2bp4A2 GLY 9 H -0.04 0.56 -0.31 -0.55 8.43 8.09 2bp4A2 GLY 9 HA2 0.01 0.08 0.33 -0.51 4.01 3.92 2bp4A2 GLY 9 HA3 -0.04 -0.01 0.41 -0.51 4.01 3.86 2bp4A2 TYR 10 H 0.12 0.54 -0.11 -0.55 8.29 8.29 2bp4A2 TYR 10 HA -0.20 0.01 0.44 -0.75 4.56 4.05 2bp4A2 TYR 10 HB2 -0.05 -0.04 0.11 -0.04 3.06 3.03 2bp4A2 TYR 10 HB3 -0.04 0.16 0.24 -0.04 2.98 3.30 2bp4A2 TYR 10 HD2 -0.03 0.01 0.01 -0.04 7.15 7.09 2bp4A2 TYR 10 HE2 0.13 -0.02 -0.04 -0.04 6.85 6.88 2bp4A2 GLU 11 H -0.05 0.64 -0.10 -0.55 8.60 8.55 2bp4A2 GLU 11 HA -0.53 0.03 0.24 -0.75 4.29 3.28 2bp4A2 GLU 11 HB2 -0.09 0.09 0.13 -0.04 2.09 2.17 2bp4A2 GLU 11 HB3 -0.11 -0.06 -0.03 -0.04 1.99 1.75 2bp4A2 GLU 11 HG2 -0.06 -0.04 -0.00 -0.04 2.34 2.20 2bp4A2 GLU 11 HG3 0.08 0.11 0.03 -0.04 2.34 2.52 2bp4A2 VAL 12 H -0.10 0.49 -0.27 -0.55 8.24 7.80 2bp4A2 VAL 12 HA -0.06 0.01 0.43 -0.75 4.13 3.75 2bp4A2 VAL 12 HB -0.05 0.11 0.18 -0.04 2.12 2.32 2bp4A2 VAL 12 HG13 -0.02 -0.02 -0.09 -0.04 0.97 0.80 2bp4A2 VAL 12 HG23 -0.05 -0.01 0.02 -0.04 0.95 0.87 2bp4A2 HIS 13 H -0.05 0.55 -0.06 -0.55 8.41 8.30 2bp4A2 HIS 13 HA -0.06 -0.01 0.35 -0.75 4.63 4.15 2bp4A2 HIS 13 HB2 -0.15 0.04 0.16 -0.04 3.26 3.26 2bp4A2 HIS 13 HB3 -0.50 0.02 0.16 -0.04 3.20 2.84 2bp4A2 HIS 13 HD2 0.04 0.02 0.15 -0.04 6.97 7.14 2bp4A2 HIS 13 HE1 0.12 -0.04 -0.01 -0.04 7.75 7.78 2bp4A2 HIS 14 H -0.26 0.62 -0.26 -0.55 8.41 7.96 2bp4A2 HIS 14 HA -0.16 0.17 0.82 -0.75 4.63 4.72 2bp4A2 HIS 14 HB2 -0.42 0.04 0.10 -0.04 3.26 2.94 2bp4A2 HIS 14 HB3 -0.14 -0.06 0.13 -0.04 3.20 3.09 2bp4A2 HIS 14 HD2 -0.65 0.19 -0.40 -0.04 6.97 6.07 2bp4A2 HIS 14 HE1 0.05 -0.05 -0.01 -0.04 7.75 7.70 2bp4A2 GLN 15 H -0.03 0.31 -0.53 -0.55 8.47 7.67 2bp4A2 GLN 15 HA -0.08 0.04 0.53 -0.75 4.36 4.10 2bp4A2 GLN 15 HB2 -0.03 -0.17 0.08 -0.04 2.15 1.99 2bp4A2 GLN 15 HB3 -0.05 0.13 0.21 -0.04 2.02 2.27 2bp4A2 GLN 15 HG2 0.00 0.14 0.06 -0.04 2.40 2.56 2bp4A2 GLN 15 HG3 -0.01 -0.08 -0.16 -0.04 2.39 2.10 2bp4A2 GLN 15 HE21 -0.00 0.62 0.18 -0.04 6.97 7.72 2bp4A2 GLN 15 HE22 -0.01 -0.14 0.04 -0.04 7.69 7.55 2bp4A2 LYS 16 H -0.04 0.05 0.10 -0.55 8.42 7.98 2bp4A2 LYS 16 HA -0.02 0.23 0.59 -0.75 4.32 4.37 2bp4A2 LYS 16 HB2 -0.02 -0.01 0.03 -0.04 1.87 1.83 2bp4A2 LYS 16 HB3 -0.02 -0.04 0.06 -0.04 1.79 1.75 2bp4A2 LYS 16 HG2 -0.02 0.03 -0.03 -0.04 1.46 1.40 2bp4A2 LYS 16 HG3 -0.03 0.23 -0.56 -0.04 1.46 1.06 2bp4A2 LYS 16 HD2 -0.03 0.01 -0.05 -0.04 1.69 1.58 2bp4A2 LYS 16 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.56 2bp4A2 LYS 16 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.91 2bp4A2 LYS 16 HE3 -0.02 0.00 0.00 -0.04 2.99 2.94