============================================================================= 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 3.410 2.765 -6.345 -99.200 -91.000 HIS 6 0.900 -6.257 -0.161 -5.117 -99.200 -91.000 TYR 10 0.840 -1.166 -6.457 2.221 -99.200 -91.000 HIS 13 0.900 -4.649 -2.122 7.417 -99.200 -91.000 HIS 14 0.900 -3.232 -5.729 5.953 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bp4A12 ASP 1 HA -0.01 0.03 0.20 -0.75 4.63 4.10 2bp4A12 ASP 1 HB2 0.09 -0.16 0.02 -0.04 2.71 2.62 2bp4A12 ASP 1 HB3 0.04 -0.14 0.10 -0.04 2.70 2.66 2bp4A12 ALA 2 H 0.00 0.15 0.13 -0.55 8.40 8.14 2bp4A12 ALA 2 HA -0.15 0.18 0.65 -0.75 4.34 4.27 2bp4A12 ALA 2 HB3 -0.02 0.03 0.11 -0.04 1.41 1.48 2bp4A12 GLU 3 H 0.04 0.11 0.01 -0.55 8.60 8.22 2bp4A12 GLU 3 HA 0.15 0.10 0.34 -0.75 4.29 4.13 2bp4A12 GLU 3 HB2 0.07 0.03 0.12 -0.04 2.09 2.26 2bp4A12 GLU 3 HB3 0.08 0.01 0.06 -0.04 1.99 2.10 2bp4A12 GLU 3 HG2 0.06 0.02 -0.15 -0.04 2.34 2.23 2bp4A12 GLU 3 HG3 0.07 0.01 0.05 -0.04 2.34 2.43 2bp4A12 PHE 4 H 0.17 0.09 -0.33 -0.55 8.34 7.72 2bp4A12 PHE 4 HA 0.01 0.05 0.36 -0.75 4.62 4.29 2bp4A12 PHE 4 HB2 -0.01 -0.02 0.07 -0.04 3.15 3.15 2bp4A12 PHE 4 HB3 -0.03 0.26 0.05 -0.04 3.06 3.30 2bp4A12 PHE 4 HD2 -0.01 0.03 -0.07 -0.04 7.28 7.19 2bp4A12 PHE 4 HE2 0.00 0.01 -0.03 -0.04 7.38 7.31 2bp4A12 PHE 4 HZ 0.01 0.01 -0.02 -0.04 7.32 7.27 2bp4A12 ARG 5 H 0.07 0.35 -0.35 -0.55 8.46 7.97 2bp4A12 ARG 5 HA -0.11 0.05 0.35 -0.75 4.34 3.87 2bp4A12 ARG 5 HB2 -0.16 0.11 0.20 -0.04 1.90 2.00 2bp4A12 ARG 5 HB3 -0.07 -0.04 0.02 -0.04 1.80 1.67 2bp4A12 ARG 5 HG2 0.11 -0.04 0.04 -0.04 1.67 1.74 2bp4A12 ARG 5 HG3 0.23 0.13 0.08 -0.04 1.67 2.07 2bp4A12 ARG 5 HD2 -0.00 -0.04 0.02 -0.04 3.22 3.15 2bp4A12 ARG 5 HD3 0.05 -0.02 0.00 -0.04 3.22 3.21 2bp4A12 HIS 6 H -0.13 0.47 -0.19 -0.55 8.41 8.02 2bp4A12 HIS 6 HA 0.02 0.05 0.50 -0.75 4.63 4.44 2bp4A12 HIS 6 HB2 0.00 0.09 0.18 -0.04 3.26 3.50 2bp4A12 HIS 6 HB3 -0.00 -0.03 0.03 -0.04 3.20 3.15 2bp4A12 HIS 6 HD2 0.01 -0.10 -0.18 -0.04 6.97 6.66 2bp4A12 HIS 6 HE1 0.02 0.00 -0.02 -0.04 7.75 7.71 2bp4A12 ASP 7 H 0.02 0.62 -0.06 -0.55 8.40 8.43 2bp4A12 ASP 7 HA 0.05 0.02 0.39 -0.75 4.63 4.34 2bp4A12 ASP 7 HB2 -0.10 0.12 0.19 -0.04 2.71 2.89 2bp4A12 ASP 7 HB3 -0.03 -0.02 -0.01 -0.04 2.70 2.60 2bp4A12 SER 8 H -0.22 0.63 -0.11 -0.55 8.46 8.21 2bp4A12 SER 8 HA -0.13 0.02 0.39 -0.75 4.49 4.01 2bp4A12 SER 8 HB2 -0.63 0.05 0.11 -0.04 3.95 3.45 2bp4A12 SER 8 HB3 -0.23 0.08 0.11 -0.04 3.93 3.86 2bp4A12 GLY 9 H 0.01 0.46 -0.34 -0.55 8.43 8.01 2bp4A12 GLY 9 HA2 0.09 0.07 0.33 -0.51 4.01 3.99 2bp4A12 GLY 9 HA3 0.04 0.02 0.42 -0.51 4.01 3.99 2bp4A12 TYR 10 H 0.20 0.57 -0.08 -0.55 8.29 8.44 2bp4A12 TYR 10 HA 0.20 0.02 0.44 -0.75 4.56 4.46 2bp4A12 TYR 10 HB2 -0.01 -0.01 0.13 -0.04 3.06 3.13 2bp4A12 TYR 10 HB3 -0.02 0.14 0.23 -0.04 2.98 3.29 2bp4A12 TYR 10 HD2 -0.25 0.04 -0.01 -0.04 7.15 6.89 2bp4A12 TYR 10 HE2 -0.50 0.00 -0.02 -0.04 6.85 6.29 2bp4A12 GLU 11 H 0.10 0.61 -0.15 -0.55 8.60 8.61 2bp4A12 GLU 11 HA -0.20 -0.04 0.40 -0.75 4.29 3.69 2bp4A12 GLU 11 HB2 -0.01 0.09 0.17 -0.04 2.09 2.30 2bp4A12 GLU 11 HB3 -0.03 0.01 -0.03 -0.04 1.99 1.90 2bp4A12 GLU 11 HG2 0.15 0.04 0.06 -0.04 2.34 2.54 2bp4A12 GLU 11 HG3 0.02 -0.05 -0.02 -0.04 2.34 2.25 2bp4A12 VAL 12 H 0.01 0.51 -0.22 -0.55 8.24 7.99 2bp4A12 VAL 12 HA -0.01 0.04 0.20 -0.75 4.13 3.61 2bp4A12 VAL 12 HB 0.02 0.11 0.13 -0.04 2.12 2.34 2bp4A12 VAL 12 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.83 2bp4A12 VAL 12 HG23 -0.01 -0.02 0.02 -0.04 0.95 0.91 2bp4A12 HIS 13 H 0.10 0.28 -0.45 -0.55 8.41 7.80 2bp4A12 HIS 13 HA -0.05 0.04 0.46 -0.75 4.63 4.32 2bp4A12 HIS 13 HB2 0.02 -0.00 0.09 -0.04 3.26 3.33 2bp4A12 HIS 13 HB3 0.13 0.01 0.21 -0.04 3.20 3.50 2bp4A12 HIS 13 HD2 -0.14 0.03 0.02 -0.04 6.97 6.83 2bp4A12 HIS 13 HE1 -0.10 -0.04 -0.02 -0.04 7.75 7.55 2bp4A12 HIS 14 H -0.10 0.71 0.08 -0.55 8.41 8.56 2bp4A12 HIS 14 HA -0.38 0.06 0.37 -0.75 4.63 3.92 2bp4A12 HIS 14 HB2 -0.86 0.06 0.17 -0.04 3.26 2.59 2bp4A12 HIS 14 HB3 -0.36 -0.05 0.03 -0.04 3.20 2.77 2bp4A12 HIS 14 HD2 -0.13 -0.01 0.01 -0.04 6.97 6.79 2bp4A12 HIS 14 HE1 0.13 -0.03 0.01 -0.04 7.75 7.81 2bp4A12 GLN 15 H -0.19 0.27 0.06 -0.55 8.47 8.07 2bp4A12 GLN 15 HA -0.07 0.09 0.49 -0.75 4.36 4.12 2bp4A12 GLN 15 HB2 -0.11 0.03 0.23 -0.04 2.15 2.26 2bp4A12 GLN 15 HB3 -0.05 -0.05 0.23 -0.04 2.02 2.11 2bp4A12 GLN 15 HG2 -0.04 -0.05 0.04 -0.04 2.40 2.31 2bp4A12 GLN 15 HG3 -0.04 0.02 0.01 -0.04 2.39 2.34 2bp4A12 GLN 15 HE21 -0.17 -0.01 0.01 -0.04 6.97 6.75 2bp4A12 GLN 15 HE22 -0.68 -0.02 -0.04 -0.04 7.69 6.91 2bp4A12 LYS 16 H -0.06 0.41 -0.78 -0.55 8.42 7.43 2bp4A12 LYS 16 HA -0.02 0.12 0.15 -0.75 4.32 3.81 2bp4A12 LYS 16 HB2 -0.02 0.30 -0.05 -0.04 1.87 2.06 2bp4A12 LYS 16 HB3 -0.02 -0.08 0.05 -0.04 1.79 1.70 2bp4A12 LYS 16 HG2 -0.01 -0.10 0.05 -0.04 1.46 1.36 2bp4A12 LYS 16 HG3 -0.00 0.07 0.07 -0.04 1.46 1.56 2bp4A12 LYS 16 HD2 -0.01 -0.07 0.04 -0.04 1.69 1.62 2bp4A12 LYS 16 HD3 -0.00 -0.09 0.04 -0.04 1.68 1.58 2bp4A12 LYS 16 HE2 0.02 0.18 0.11 -0.04 2.99 3.26 2bp4A12 LYS 16 HE3 0.01 -0.12 0.05 -0.04 2.99 2.89