============================================================================= 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 3.837 2.750 -6.426 -99.200 -91.000 HIS 6 0.900 -5.864 2.311 -5.236 -99.200 -91.000 TYR 10 0.840 -3.979 -5.549 1.280 -99.200 -91.000 HIS 13 0.900 -4.732 -1.055 7.696 -99.200 -91.000 HIS 14 0.900 -2.602 -6.093 5.862 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bp4A13 ASP 1 HA -0.02 0.03 0.20 -0.75 4.63 4.09 2bp4A13 ASP 1 HB2 0.08 -0.19 0.01 -0.04 2.71 2.57 2bp4A13 ASP 1 HB3 0.01 -0.16 0.13 -0.04 2.70 2.64 2bp4A13 ALA 2 H -0.03 0.15 0.14 -0.55 8.40 8.12 2bp4A13 ALA 2 HA -0.16 0.20 0.80 -0.75 4.34 4.43 2bp4A13 ALA 2 HB3 -0.06 0.03 0.11 -0.04 1.41 1.45 2bp4A13 GLU 3 H -0.03 0.12 0.05 -0.55 8.60 8.19 2bp4A13 GLU 3 HA 0.02 0.10 0.32 -0.75 4.29 3.98 2bp4A13 GLU 3 HB2 0.04 0.04 0.04 -0.04 2.09 2.16 2bp4A13 GLU 3 HB3 0.05 0.07 0.06 -0.04 1.99 2.12 2bp4A13 GLU 3 HG2 0.03 -0.06 0.11 -0.04 2.34 2.38 2bp4A13 GLU 3 HG3 0.04 0.08 0.04 -0.04 2.34 2.47 2bp4A13 PHE 4 H 0.12 0.08 -0.45 -0.55 8.34 7.54 2bp4A13 PHE 4 HA -0.03 0.07 0.44 -0.75 4.62 4.35 2bp4A13 PHE 4 HB2 -0.03 0.00 0.06 -0.04 3.15 3.13 2bp4A13 PHE 4 HB3 -0.06 0.26 0.01 -0.04 3.06 3.24 2bp4A13 PHE 4 HD2 -0.03 0.02 -0.07 -0.04 7.28 7.16 2bp4A13 PHE 4 HE2 -0.01 0.00 -0.04 -0.04 7.38 7.30 2bp4A13 PHE 4 HZ -0.00 0.01 -0.03 -0.04 7.32 7.25 2bp4A13 ARG 5 H 0.02 0.29 -0.32 -0.55 8.46 7.90 2bp4A13 ARG 5 HA -0.16 0.07 0.37 -0.75 4.34 3.87 2bp4A13 ARG 5 HB2 -0.16 0.12 0.17 -0.04 1.90 1.99 2bp4A13 ARG 5 HB3 -0.00 -0.02 0.03 -0.04 1.80 1.76 2bp4A13 ARG 5 HG2 0.16 -0.02 0.04 -0.04 1.67 1.80 2bp4A13 ARG 5 HG3 0.23 0.13 0.10 -0.04 1.67 2.09 2bp4A13 ARG 5 HD2 0.01 -0.00 0.07 -0.04 3.22 3.26 2bp4A13 ARG 5 HD3 0.04 -0.03 0.03 -0.04 3.22 3.22 2bp4A13 HIS 6 H -0.25 0.41 -0.18 -0.55 8.41 7.84 2bp4A13 HIS 6 HA 0.00 0.06 0.48 -0.75 4.63 4.42 2bp4A13 HIS 6 HB2 -0.01 0.07 0.14 -0.04 3.26 3.43 2bp4A13 HIS 6 HB3 0.00 -0.01 0.03 -0.04 3.20 3.18 2bp4A13 HIS 6 HD2 0.01 -0.06 -0.12 -0.04 6.97 6.75 2bp4A13 HIS 6 HE1 0.02 0.00 -0.02 -0.04 7.75 7.70 2bp4A13 ASP 7 H -0.01 0.58 -0.15 -0.55 8.40 8.27 2bp4A13 ASP 7 HA -0.01 0.03 0.34 -0.75 4.63 4.24 2bp4A13 ASP 7 HB2 -0.04 0.04 0.13 -0.04 2.71 2.80 2bp4A13 ASP 7 HB3 -0.13 0.10 0.15 -0.04 2.70 2.78 2bp4A13 SER 8 H -0.24 0.59 -0.13 -0.55 8.46 8.14 2bp4A13 SER 8 HA -0.14 0.02 0.40 -0.75 4.49 4.01 2bp4A13 SER 8 HB2 -0.62 0.07 0.12 -0.04 3.95 3.47 2bp4A13 SER 8 HB3 -0.24 0.07 0.12 -0.04 3.93 3.84 2bp4A13 GLY 9 H -0.02 0.51 -0.29 -0.55 8.43 8.08 2bp4A13 GLY 9 HA2 0.03 0.07 0.31 -0.51 4.01 3.91 2bp4A13 GLY 9 HA3 -0.00 0.01 0.43 -0.51 4.01 3.94 2bp4A13 TYR 10 H 0.13 0.63 -0.06 -0.55 8.29 8.43 2bp4A13 TYR 10 HA -0.15 0.01 0.41 -0.75 4.56 4.08 2bp4A13 TYR 10 HB2 -0.04 0.09 0.16 -0.04 3.06 3.22 2bp4A13 TYR 10 HB3 -0.04 0.13 0.17 -0.04 2.98 3.20 2bp4A13 TYR 10 HD2 -0.01 0.02 -0.14 -0.04 7.15 6.97 2bp4A13 TYR 10 HE2 0.11 -0.01 -0.03 -0.04 6.85 6.88 2bp4A13 GLU 11 H 0.10 0.61 -0.18 -0.55 8.60 8.59 2bp4A13 GLU 11 HA 0.15 0.04 0.29 -0.75 4.29 4.01 2bp4A13 GLU 11 HB2 0.02 0.12 0.15 -0.04 2.09 2.34 2bp4A13 GLU 11 HB3 0.03 -0.03 -0.07 -0.04 1.99 1.89 2bp4A13 GLU 11 HG2 0.12 -0.00 0.01 -0.04 2.34 2.42 2bp4A13 GLU 11 HG3 0.04 -0.05 -0.01 -0.04 2.34 2.28 2bp4A13 VAL 12 H -0.01 0.50 -0.21 -0.55 8.24 7.97 2bp4A13 VAL 12 HA -0.01 -0.01 0.37 -0.75 4.13 3.73 2bp4A13 VAL 12 HB -0.01 0.13 0.19 -0.04 2.12 2.39 2bp4A13 VAL 12 HG13 -0.02 -0.02 -0.08 -0.04 0.97 0.80 2bp4A13 VAL 12 HG23 -0.02 -0.01 0.04 -0.04 0.95 0.91 2bp4A13 HIS 13 H -0.06 0.42 -0.38 -0.55 8.41 7.84 2bp4A13 HIS 13 HA -0.12 0.01 0.43 -0.75 4.63 4.20 2bp4A13 HIS 13 HB2 -0.25 0.05 0.14 -0.04 3.26 3.16 2bp4A13 HIS 13 HB3 -0.68 0.13 0.10 -0.04 3.20 2.70 2bp4A13 HIS 13 HD2 -0.12 0.01 -0.01 -0.04 6.97 6.81 2bp4A13 HIS 13 HE1 -0.06 -0.04 0.02 -0.04 7.75 7.63 2bp4A13 HIS 14 H -0.04 0.36 -0.70 -0.55 8.41 7.49 2bp4A13 HIS 14 HA -0.02 0.14 0.90 -0.75 4.63 4.89 2bp4A13 HIS 14 HB2 0.02 0.04 0.12 -0.04 3.26 3.39 2bp4A13 HIS 14 HB3 0.01 -0.09 0.19 -0.04 3.20 3.26 2bp4A13 HIS 14 HD2 0.04 0.19 -0.13 -0.04 6.97 7.03 2bp4A13 HIS 14 HE1 -0.52 -0.07 -0.03 -0.04 7.75 7.08 2bp4A13 GLN 15 H 0.01 0.47 -0.23 -0.55 8.47 8.17 2bp4A13 GLN 15 HA 0.03 0.12 0.83 -0.75 4.36 4.59 2bp4A13 GLN 15 HB2 0.01 0.02 0.06 -0.04 2.15 2.20 2bp4A13 GLN 15 HB3 0.01 -0.09 0.04 -0.04 2.02 1.94 2bp4A13 GLN 15 HG2 0.03 -0.03 0.08 -0.04 2.40 2.44 2bp4A13 GLN 15 HG3 0.05 0.18 -0.29 -0.04 2.39 2.29 2bp4A13 GLN 15 HE21 0.04 0.04 -0.09 -0.04 6.97 6.92 2bp4A13 GLN 15 HE22 0.02 -0.07 -0.07 -0.04 7.69 7.53 2bp4A13 LYS 16 H 0.00 0.30 0.05 -0.55 8.42 8.22 2bp4A13 LYS 16 HA -0.02 0.21 0.46 -0.75 4.32 4.22 2bp4A13 LYS 16 HB2 -0.01 -0.01 0.05 -0.04 1.87 1.85 2bp4A13 LYS 16 HB3 -0.02 0.16 -0.23 -0.04 1.79 1.66 2bp4A13 LYS 16 HG2 -0.00 -0.02 -0.10 -0.04 1.46 1.30 2bp4A13 LYS 16 HG3 -0.00 -0.02 0.02 -0.04 1.46 1.42 2bp4A13 LYS 16 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.60 2bp4A13 LYS 16 HD3 -0.01 0.04 -0.09 -0.04 1.68 1.58 2bp4A13 LYS 16 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.93 2bp4A13 LYS 16 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.91