============================================================================= 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 4.016 3.993 -5.454 -99.200 -91.000 HIS 6 0.900 -5.130 -1.892 -3.933 -99.200 -91.000 TYR 10 0.840 -2.097 -6.114 1.122 -99.200 -91.000 HIS 13 0.900 -4.930 -1.779 7.294 -99.200 -91.000 HIS 14 0.900 -1.995 -6.521 5.599 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bp4A20 ASP 1 HA 0.04 0.02 0.23 -0.75 4.63 4.16 2bp4A20 ASP 1 HB2 0.00 0.05 0.07 -0.04 2.71 2.80 2bp4A20 ASP 1 HB3 0.03 -0.06 0.10 -0.04 2.70 2.73 2bp4A20 ALA 2 H 0.05 0.25 0.14 -0.55 8.40 8.29 2bp4A20 ALA 2 HA 0.07 0.10 0.26 -0.75 4.34 4.02 2bp4A20 ALA 2 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 2bp4A20 GLU 3 H 0.06 0.17 -0.06 -0.55 8.60 8.23 2bp4A20 GLU 3 HA 0.04 0.10 0.35 -0.75 4.29 4.02 2bp4A20 GLU 3 HB2 0.03 0.04 0.03 -0.04 2.09 2.16 2bp4A20 GLU 3 HB3 0.00 0.04 0.09 -0.04 1.99 2.07 2bp4A20 GLU 3 HG2 0.10 -0.06 -0.03 -0.04 2.34 2.31 2bp4A20 GLU 3 HG3 0.05 0.06 -0.02 -0.04 2.34 2.38 2bp4A20 PHE 4 H 0.22 0.16 -0.40 -0.55 8.34 7.77 2bp4A20 PHE 4 HA 0.03 0.07 0.47 -0.75 4.62 4.45 2bp4A20 PHE 4 HB2 0.02 -0.00 0.06 -0.04 3.15 3.19 2bp4A20 PHE 4 HB3 0.02 0.20 0.11 -0.04 3.06 3.35 2bp4A20 PHE 4 HD2 0.02 0.02 -0.05 -0.04 7.28 7.23 2bp4A20 PHE 4 HE2 0.01 0.01 -0.04 -0.04 7.38 7.33 2bp4A20 PHE 4 HZ 0.01 0.02 -0.03 -0.04 7.32 7.28 2bp4A20 ARG 5 H 0.22 0.54 -0.05 -0.55 8.46 8.62 2bp4A20 ARG 5 HA -0.14 0.05 0.44 -0.75 4.34 3.94 2bp4A20 ARG 5 HB2 0.09 0.10 0.13 -0.04 1.90 2.18 2bp4A20 ARG 5 HB3 0.04 -0.02 0.01 -0.04 1.80 1.80 2bp4A20 ARG 5 HG2 0.17 -0.02 0.03 -0.04 1.67 1.81 2bp4A20 ARG 5 HG3 0.28 0.12 0.08 -0.04 1.67 2.11 2bp4A20 ARG 5 HD2 0.08 -0.02 -0.03 -0.04 3.22 3.21 2bp4A20 ARG 5 HD3 0.07 -0.01 -0.01 -0.04 3.22 3.24 2bp4A20 HIS 6 H 0.12 0.43 -0.28 -0.55 8.41 8.14 2bp4A20 HIS 6 HA -0.03 0.05 0.43 -0.75 4.63 4.34 2bp4A20 HIS 6 HB2 -0.01 0.02 0.10 -0.04 3.26 3.34 2bp4A20 HIS 6 HB3 -0.02 0.05 0.21 -0.04 3.20 3.40 2bp4A20 HIS 6 HD2 -0.08 0.02 -0.12 -0.04 6.97 6.74 2bp4A20 HIS 6 HE1 -0.03 0.01 -0.02 -0.04 7.75 7.67 2bp4A20 ASP 7 H 0.04 0.58 -0.04 -0.55 8.40 8.44 2bp4A20 ASP 7 HA -0.07 0.02 0.33 -0.75 4.63 4.16 2bp4A20 ASP 7 HB2 -0.05 0.09 0.22 -0.04 2.71 2.93 2bp4A20 ASP 7 HB3 -0.03 -0.03 0.01 -0.04 2.70 2.61 2bp4A20 SER 8 H -0.25 0.62 -0.17 -0.55 8.46 8.11 2bp4A20 SER 8 HA -0.17 0.01 0.42 -0.75 4.49 4.00 2bp4A20 SER 8 HB2 -0.71 0.05 0.12 -0.04 3.95 3.37 2bp4A20 SER 8 HB3 -0.33 0.06 0.12 -0.04 3.93 3.74 2bp4A20 GLY 9 H -0.14 0.52 -0.28 -0.55 8.43 7.99 2bp4A20 GLY 9 HA2 -0.11 0.08 0.33 -0.51 4.01 3.80 2bp4A20 GLY 9 HA3 -0.08 0.01 0.42 -0.51 4.01 3.85 2bp4A20 TYR 10 H -0.10 0.58 -0.06 -0.55 8.29 8.17 2bp4A20 TYR 10 HA -0.25 0.03 0.40 -0.75 4.56 3.98 2bp4A20 TYR 10 HB2 -0.38 -0.02 0.11 -0.04 3.06 2.73 2bp4A20 TYR 10 HB3 -0.24 0.11 0.22 -0.04 2.98 3.02 2bp4A20 TYR 10 HD2 -0.14 0.03 -0.06 -0.04 7.15 6.94 2bp4A20 TYR 10 HE2 0.06 -0.01 -0.03 -0.04 6.85 6.82 2bp4A20 GLU 11 H 0.01 0.61 -0.12 -0.55 8.60 8.56 2bp4A20 GLU 11 HA -0.16 -0.01 0.41 -0.75 4.29 3.77 2bp4A20 GLU 11 HB2 -0.03 0.11 0.21 -0.04 2.09 2.34 2bp4A20 GLU 11 HB3 -0.02 -0.03 0.02 -0.04 1.99 1.92 2bp4A20 GLU 11 HG2 0.16 0.07 0.08 -0.04 2.34 2.62 2bp4A20 GLU 11 HG3 0.04 -0.05 0.02 -0.04 2.34 2.31 2bp4A20 VAL 12 H -0.09 0.50 -0.17 -0.55 8.24 7.94 2bp4A20 VAL 12 HA -0.05 0.20 0.36 -0.75 4.13 3.89 2bp4A20 VAL 12 HB -0.05 0.09 0.16 -0.04 2.12 2.27 2bp4A20 VAL 12 HG13 -0.02 -0.02 -0.09 -0.04 0.97 0.80 2bp4A20 VAL 12 HG23 -0.04 -0.03 0.06 -0.04 0.95 0.90 2bp4A20 HIS 13 H -0.08 0.38 -0.35 -0.55 8.41 7.83 2bp4A20 HIS 13 HA -0.08 -0.02 0.36 -0.75 4.63 4.13 2bp4A20 HIS 13 HB2 -0.16 0.05 0.12 -0.04 3.26 3.24 2bp4A20 HIS 13 HB3 -0.41 0.13 0.13 -0.04 3.20 3.00 2bp4A20 HIS 13 HD2 -0.04 -0.02 -0.05 -0.04 6.97 6.81 2bp4A20 HIS 13 HE1 -0.01 -0.04 0.02 -0.04 7.75 7.67 2bp4A20 HIS 14 H -0.21 0.27 -0.47 -0.55 8.41 7.46 2bp4A20 HIS 14 HA -0.25 0.08 0.75 -0.75 4.63 4.46 2bp4A20 HIS 14 HB2 -0.24 0.03 0.23 -0.04 3.26 3.25 2bp4A20 HIS 14 HB3 -0.17 -0.09 0.04 -0.04 3.20 2.94 2bp4A20 HIS 14 HD2 -0.32 0.07 -0.32 -0.04 6.97 6.36 2bp4A20 HIS 14 HE1 -0.17 -0.06 -0.02 -0.04 7.75 7.45 2bp4A20 GLN 15 H -0.02 0.61 0.24 -0.55 8.47 8.76 2bp4A20 GLN 15 HA -0.02 0.02 0.35 -0.75 4.36 3.95 2bp4A20 GLN 15 HB2 -0.01 0.01 0.12 -0.04 2.15 2.22 2bp4A20 GLN 15 HB3 -0.01 -0.05 0.02 -0.04 2.02 1.94 2bp4A20 GLN 15 HG2 0.00 -0.01 -0.02 -0.04 2.40 2.33 2bp4A20 GLN 15 HG3 0.01 0.03 0.13 -0.04 2.39 2.52 2bp4A20 GLN 15 HE21 0.03 0.01 0.04 -0.04 6.97 7.01 2bp4A20 GLN 15 HE22 0.03 -0.04 0.01 -0.04 7.69 7.65 2bp4A20 LYS 16 H -0.02 0.30 0.13 -0.55 8.42 8.28 2bp4A20 LYS 16 HA -0.02 0.11 0.37 -0.75 4.32 4.03 2bp4A20 LYS 16 HB2 -0.02 -0.08 0.06 -0.04 1.87 1.79 2bp4A20 LYS 16 HB3 -0.03 0.32 -0.24 -0.04 1.79 1.80 2bp4A20 LYS 16 HG2 -0.04 0.12 -0.04 -0.04 1.46 1.46 2bp4A20 LYS 16 HG3 -0.03 -0.10 0.03 -0.04 1.46 1.33 2bp4A20 LYS 16 HD2 -0.04 -0.07 -0.01 -0.04 1.69 1.52 2bp4A20 LYS 16 HD3 -0.02 -0.08 -0.03 -0.04 1.68 1.50 2bp4A20 LYS 16 HE2 -0.04 -0.13 -0.04 -0.04 2.99 2.74 2bp4A20 LYS 16 HE3 -0.04 0.28 -0.20 -0.04 2.99 2.98