============================================================================= 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 3.416 4.592 -5.054 -99.200 -91.000 HIS 6 0.900 -6.348 1.755 -4.628 -99.200 -91.000 TYR 10 0.840 -1.960 -6.161 1.079 -99.200 -91.000 HIS 13 0.900 -4.712 -2.241 7.045 -99.200 -91.000 HIS 14 0.900 -1.952 -6.328 5.236 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bp4A1 ASP 1 HA 0.01 0.03 0.23 -0.75 4.63 4.15 2bp4A1 ASP 1 HB2 -0.01 0.06 0.08 -0.04 2.71 2.80 2bp4A1 ASP 1 HB3 0.00 -0.10 0.14 -0.04 2.70 2.70 2bp4A1 ALA 2 H 0.02 0.23 0.13 -0.55 8.40 8.23 2bp4A1 ALA 2 HA -0.13 0.08 0.32 -0.75 4.34 3.86 2bp4A1 ALA 2 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 2bp4A1 GLU 3 H 0.06 0.18 -0.15 -0.55 8.60 8.15 2bp4A1 GLU 3 HA 0.13 0.08 0.34 -0.75 4.29 4.09 2bp4A1 GLU 3 HB2 0.06 0.02 0.09 -0.04 2.09 2.23 2bp4A1 GLU 3 HB3 0.08 0.04 0.03 -0.04 1.99 2.10 2bp4A1 GLU 3 HG2 0.05 -0.00 -0.14 -0.04 2.34 2.21 2bp4A1 GLU 3 HG3 0.05 0.00 0.05 -0.04 2.34 2.39 2bp4A1 PHE 4 H 0.19 0.21 -0.30 -0.55 8.34 7.88 2bp4A1 PHE 4 HA 0.00 0.05 0.40 -0.75 4.62 4.31 2bp4A1 PHE 4 HB2 -0.01 -0.01 0.08 -0.04 3.15 3.18 2bp4A1 PHE 4 HB3 -0.02 0.21 0.15 -0.04 3.06 3.35 2bp4A1 PHE 4 HD2 -0.01 0.02 -0.06 -0.04 7.28 7.19 2bp4A1 PHE 4 HE2 -0.00 0.01 -0.04 -0.04 7.38 7.31 2bp4A1 PHE 4 HZ -0.00 0.02 -0.03 -0.04 7.32 7.27 2bp4A1 ARG 5 H 0.09 0.48 -0.11 -0.55 8.46 8.37 2bp4A1 ARG 5 HA -0.20 0.04 0.39 -0.75 4.34 3.82 2bp4A1 ARG 5 HB2 -0.24 0.08 0.14 -0.04 1.90 1.84 2bp4A1 ARG 5 HB3 -0.14 -0.01 0.01 -0.04 1.80 1.62 2bp4A1 ARG 5 HG2 0.12 -0.02 0.02 -0.04 1.67 1.75 2bp4A1 ARG 5 HG3 0.17 0.15 0.04 -0.04 1.67 1.99 2bp4A1 ARG 5 HD2 -0.07 -0.03 -0.05 -0.04 3.22 3.03 2bp4A1 ARG 5 HD3 -0.01 0.00 -0.02 -0.04 3.22 3.15 2bp4A1 HIS 6 H -0.11 0.56 -0.18 -0.55 8.41 8.14 2bp4A1 HIS 6 HA -0.02 0.05 0.44 -0.75 4.63 4.35 2bp4A1 HIS 6 HB2 -0.02 0.08 0.17 -0.04 3.26 3.45 2bp4A1 HIS 6 HB3 -0.03 -0.03 0.02 -0.04 3.20 3.12 2bp4A1 HIS 6 HD2 0.00 -0.09 -0.18 -0.04 6.97 6.66 2bp4A1 HIS 6 HE1 -0.00 0.00 -0.02 -0.04 7.75 7.69 2bp4A1 ASP 7 H -0.00 0.59 -0.05 -0.55 8.40 8.38 2bp4A1 ASP 7 HA -0.01 0.02 0.39 -0.75 4.63 4.28 2bp4A1 ASP 7 HB2 -0.02 0.03 0.14 -0.04 2.71 2.82 2bp4A1 ASP 7 HB3 -0.10 0.07 0.22 -0.04 2.70 2.85 2bp4A1 SER 8 H -0.28 0.71 -0.06 -0.55 8.46 8.29 2bp4A1 SER 8 HA -0.14 0.00 0.38 -0.75 4.49 3.97 2bp4A1 SER 8 HB2 -0.73 0.02 0.13 -0.04 3.95 3.32 2bp4A1 SER 8 HB3 -0.39 0.07 0.10 -0.04 3.93 3.68 2bp4A1 GLY 9 H -0.06 0.44 -0.36 -0.55 8.43 7.90 2bp4A1 GLY 9 HA2 0.03 0.07 0.33 -0.51 4.01 3.93 2bp4A1 GLY 9 HA3 0.00 0.01 0.43 -0.51 4.01 3.94 2bp4A1 TYR 10 H 0.14 0.63 -0.03 -0.55 8.29 8.48 2bp4A1 TYR 10 HA 0.01 0.02 0.40 -0.75 4.56 4.23 2bp4A1 TYR 10 HB2 -0.05 -0.02 0.13 -0.04 3.06 3.08 2bp4A1 TYR 10 HB3 -0.08 0.13 0.25 -0.04 2.98 3.23 2bp4A1 TYR 10 HD2 -0.10 0.02 -0.05 -0.04 7.15 6.98 2bp4A1 TYR 10 HE2 -0.06 -0.02 -0.03 -0.04 6.85 6.70 2bp4A1 GLU 11 H 0.08 0.65 -0.08 -0.55 8.60 8.70 2bp4A1 GLU 11 HA -0.20 -0.01 0.37 -0.75 4.29 3.70 2bp4A1 GLU 11 HB2 -0.01 0.07 0.19 -0.04 2.09 2.30 2bp4A1 GLU 11 HB3 -0.02 -0.03 0.01 -0.04 1.99 1.91 2bp4A1 GLU 11 HG2 0.16 0.06 0.07 -0.04 2.34 2.60 2bp4A1 GLU 11 HG3 0.03 -0.05 -0.01 -0.04 2.34 2.27 2bp4A1 VAL 12 H -0.02 0.58 -0.11 -0.55 8.24 8.14 2bp4A1 VAL 12 HA -0.01 0.13 0.37 -0.75 4.13 3.86 2bp4A1 VAL 12 HB 0.00 0.11 0.15 -0.04 2.12 2.34 2bp4A1 VAL 12 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.88 2bp4A1 VAL 12 HG23 -0.02 -0.04 0.06 -0.04 0.95 0.92 2bp4A1 HIS 13 H 0.08 0.43 -0.29 -0.55 8.41 8.09 2bp4A1 HIS 13 HA 0.00 -0.02 0.40 -0.75 4.63 4.26 2bp4A1 HIS 13 HB2 0.02 0.01 0.12 -0.04 3.26 3.36 2bp4A1 HIS 13 HB3 0.01 0.09 0.16 -0.04 3.20 3.42 2bp4A1 HIS 13 HD2 0.01 -0.02 0.05 -0.04 6.97 6.96 2bp4A1 HIS 13 HE1 -0.01 -0.05 -0.03 -0.04 7.75 7.62 2bp4A1 HIS 14 H -0.00 0.31 -0.44 -0.55 8.41 7.73 2bp4A1 HIS 14 HA -0.30 0.03 0.55 -0.75 4.63 4.15 2bp4A1 HIS 14 HB2 -0.25 0.12 0.24 -0.04 3.26 3.33 2bp4A1 HIS 14 HB3 -0.18 -0.11 0.03 -0.04 3.20 2.90 2bp4A1 HIS 14 HD2 -0.20 -0.05 0.00 -0.04 6.97 6.68 2bp4A1 HIS 14 HE1 -0.06 -0.06 -0.01 -0.04 7.75 7.57 2bp4A1 GLN 15 H -0.01 0.56 0.18 -0.55 8.47 8.66 2bp4A1 GLN 15 HA -0.03 0.03 0.55 -0.75 4.36 4.16 2bp4A1 GLN 15 HB2 -0.01 -0.07 0.03 -0.04 2.15 2.06 2bp4A1 GLN 15 HB3 -0.00 -0.04 0.07 -0.04 2.02 2.01 2bp4A1 GLN 15 HG2 -0.02 0.21 0.15 -0.04 2.40 2.71 2bp4A1 GLN 15 HG3 -0.01 -0.05 -0.10 -0.04 2.39 2.20 2bp4A1 GLN 15 HE21 -0.04 0.40 0.13 -0.04 6.97 7.42 2bp4A1 GLN 15 HE22 -0.01 -0.08 0.03 -0.04 7.69 7.59 2bp4A1 LYS 16 H -0.03 0.03 0.10 -0.55 8.42 7.97 2bp4A1 LYS 16 HA -0.01 0.11 0.48 -0.75 4.32 4.14 2bp4A1 LYS 16 HB2 -0.02 -0.08 0.01 -0.04 1.87 1.74 2bp4A1 LYS 16 HB3 -0.02 0.37 -0.30 -0.04 1.79 1.79 2bp4A1 LYS 16 HG2 -0.06 0.11 -0.18 -0.04 1.46 1.30 2bp4A1 LYS 16 HG3 -0.04 -0.10 -0.00 -0.04 1.46 1.27 2bp4A1 LYS 16 HD2 -0.03 -0.12 -0.04 -0.04 1.69 1.45 2bp4A1 LYS 16 HD3 -0.06 0.19 -0.16 -0.04 1.68 1.62 2bp4A1 LYS 16 HE2 -0.07 -0.12 0.01 -0.04 2.99 2.76 2bp4A1 LYS 16 HE3 -0.09 -0.09 0.02 -0.04 2.99 2.79