============================================================================= 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 4.001 3.409 -5.886 -99.200 -91.000 HIS 6 0.900 -5.547 -1.732 -3.615 -99.200 -91.000 TYR 10 0.840 -3.902 -5.601 1.262 -99.200 -91.000 HIS 13 0.900 -4.845 -1.208 7.503 -99.200 -91.000 HIS 14 0.900 -2.356 -6.217 5.863 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bp4A15 ASP 1 HA 0.04 0.03 0.23 -0.75 4.63 4.18 2bp4A15 ASP 1 HB2 0.03 -0.12 0.14 -0.04 2.71 2.72 2bp4A15 ASP 1 HB3 0.03 0.05 -0.02 -0.04 2.70 2.71 2bp4A15 ALA 2 H 0.04 0.22 0.13 -0.55 8.40 8.25 2bp4A15 ALA 2 HA 0.08 0.10 0.40 -0.75 4.34 4.17 2bp4A15 ALA 2 HB3 0.03 0.03 0.10 -0.04 1.41 1.52 2bp4A15 GLU 3 H 0.06 0.19 -0.12 -0.55 8.60 8.18 2bp4A15 GLU 3 HA 0.04 0.08 0.34 -0.75 4.29 3.99 2bp4A15 GLU 3 HB2 0.08 0.04 0.04 -0.04 2.09 2.20 2bp4A15 GLU 3 HB3 0.04 0.04 0.02 -0.04 1.99 2.05 2bp4A15 GLU 3 HG2 0.00 0.05 0.03 -0.04 2.34 2.38 2bp4A15 GLU 3 HG3 -0.01 -0.04 0.05 -0.04 2.34 2.30 2bp4A15 PHE 4 H 0.22 0.21 -0.31 -0.55 8.34 7.91 2bp4A15 PHE 4 HA 0.03 0.05 0.32 -0.75 4.62 4.26 2bp4A15 PHE 4 HB2 0.02 0.00 0.08 -0.04 3.15 3.21 2bp4A15 PHE 4 HB3 0.02 0.19 0.12 -0.04 3.06 3.35 2bp4A15 PHE 4 HD2 0.02 0.01 -0.05 -0.04 7.28 7.22 2bp4A15 PHE 4 HE2 0.01 0.01 -0.03 -0.04 7.38 7.33 2bp4A15 PHE 4 HZ 0.01 0.02 -0.03 -0.04 7.32 7.28 2bp4A15 ARG 5 H 0.20 0.33 -0.18 -0.55 8.46 8.25 2bp4A15 ARG 5 HA -0.16 0.05 0.37 -0.75 4.34 3.85 2bp4A15 ARG 5 HB2 0.10 0.07 0.14 -0.04 1.90 2.17 2bp4A15 ARG 5 HB3 0.05 -0.01 0.01 -0.04 1.80 1.80 2bp4A15 ARG 5 HG2 0.14 -0.01 0.03 -0.04 1.67 1.79 2bp4A15 ARG 5 HG3 0.31 0.04 0.05 -0.04 1.67 2.02 2bp4A15 ARG 5 HD2 0.07 -0.01 -0.00 -0.04 3.22 3.24 2bp4A15 ARG 5 HD3 0.11 -0.01 -0.01 -0.04 3.22 3.27 2bp4A15 HIS 6 H 0.13 0.60 -0.15 -0.55 8.41 8.45 2bp4A15 HIS 6 HA -0.00 0.03 0.46 -0.75 4.63 4.36 2bp4A15 HIS 6 HB2 0.00 -0.01 0.10 -0.04 3.26 3.31 2bp4A15 HIS 6 HB3 -0.01 0.09 0.21 -0.04 3.20 3.45 2bp4A15 HIS 6 HD2 -0.07 0.01 -0.12 -0.04 6.97 6.74 2bp4A15 HIS 6 HE1 0.03 0.01 -0.02 -0.04 7.75 7.73 2bp4A15 ASP 7 H 0.05 0.68 -0.01 -0.55 8.40 8.57 2bp4A15 ASP 7 HA -0.09 0.02 0.30 -0.75 4.63 4.10 2bp4A15 ASP 7 HB2 -0.05 0.08 0.15 -0.04 2.71 2.85 2bp4A15 ASP 7 HB3 -0.04 -0.02 -0.01 -0.04 2.70 2.59 2bp4A15 SER 8 H -0.24 0.63 -0.12 -0.55 8.46 8.18 2bp4A15 SER 8 HA -0.17 0.01 0.42 -0.75 4.49 3.99 2bp4A15 SER 8 HB2 -0.68 0.04 0.13 -0.04 3.95 3.40 2bp4A15 SER 8 HB3 -0.32 0.06 0.17 -0.04 3.93 3.79 2bp4A15 GLY 9 H -0.12 0.65 -0.16 -0.55 8.43 8.25 2bp4A15 GLY 9 HA2 -0.08 0.07 0.34 -0.51 4.01 3.83 2bp4A15 GLY 9 HA3 -0.07 -0.01 0.37 -0.51 4.01 3.79 2bp4A15 TYR 10 H -0.10 0.70 -0.04 -0.55 8.29 8.30 2bp4A15 TYR 10 HA -0.27 0.01 0.42 -0.75 4.56 3.96 2bp4A15 TYR 10 HB2 -0.44 0.07 0.13 -0.04 3.06 2.79 2bp4A15 TYR 10 HB3 -0.19 0.10 0.16 -0.04 2.98 3.01 2bp4A15 TYR 10 HD2 -0.14 0.02 -0.15 -0.04 7.15 6.84 2bp4A15 TYR 10 HE2 0.10 -0.01 -0.04 -0.04 6.85 6.86 2bp4A15 GLU 11 H 0.03 0.67 -0.13 -0.55 8.60 8.62 2bp4A15 GLU 11 HA 0.11 0.02 0.31 -0.75 4.29 3.97 2bp4A15 GLU 11 HB2 -0.01 0.12 0.18 -0.04 2.09 2.33 2bp4A15 GLU 11 HB3 0.02 -0.05 -0.02 -0.04 1.99 1.90 2bp4A15 GLU 11 HG2 0.10 -0.04 0.02 -0.04 2.34 2.37 2bp4A15 GLU 11 HG3 0.09 0.03 0.05 -0.04 2.34 2.47 2bp4A15 VAL 12 H -0.05 0.59 -0.17 -0.55 8.24 8.06 2bp4A15 VAL 12 HA -0.03 -0.00 0.46 -0.75 4.13 3.80 2bp4A15 VAL 12 HB -0.05 0.14 0.18 -0.04 2.12 2.35 2bp4A15 VAL 12 HG13 -0.05 -0.02 -0.06 -0.04 0.97 0.80 2bp4A15 VAL 12 HG23 -0.04 -0.01 0.03 -0.04 0.95 0.89 2bp4A15 HIS 13 H -0.10 0.44 -0.33 -0.55 8.41 7.87 2bp4A15 HIS 13 HA -0.15 -0.00 0.44 -0.75 4.63 4.16 2bp4A15 HIS 13 HB2 -0.30 0.06 0.16 -0.04 3.26 3.14 2bp4A15 HIS 13 HB3 -0.73 0.13 0.12 -0.04 3.20 2.68 2bp4A15 HIS 13 HD2 -0.12 0.01 -0.00 -0.04 6.97 6.81 2bp4A15 HIS 13 HE1 -0.07 -0.04 0.02 -0.04 7.75 7.62 2bp4A15 HIS 14 H -0.07 0.31 -0.72 -0.55 8.41 7.39 2bp4A15 HIS 14 HA -0.03 0.16 0.88 -0.75 4.63 4.89 2bp4A15 HIS 14 HB2 0.00 0.04 0.08 -0.04 3.26 3.35 2bp4A15 HIS 14 HB3 -0.00 -0.09 0.16 -0.04 3.20 3.22 2bp4A15 HIS 14 HD2 0.03 0.19 -0.14 -0.04 6.97 7.00 2bp4A15 HIS 14 HE1 -0.45 -0.07 -0.04 -0.04 7.75 7.15 2bp4A15 GLN 15 H -0.01 0.40 -0.31 -0.55 8.47 8.01 2bp4A15 GLN 15 HA 0.02 0.02 0.54 -0.75 4.36 4.19 2bp4A15 GLN 15 HB2 -0.02 -0.02 0.23 -0.04 2.15 2.31 2bp4A15 GLN 15 HB3 -0.03 0.01 0.11 -0.04 2.02 2.07 2bp4A15 GLN 15 HG2 -0.01 0.05 -0.07 -0.04 2.40 2.33 2bp4A15 GLN 15 HG3 -0.00 -0.04 0.09 -0.04 2.39 2.39 2bp4A15 GLN 15 HE21 -0.01 0.04 -0.02 -0.04 6.97 6.94 2bp4A15 GLN 15 HE22 -0.01 -0.06 -0.01 -0.04 7.69 7.58 2bp4A15 LYS 16 H 0.01 0.19 0.10 -0.55 8.42 8.16 2bp4A15 LYS 16 HA -0.01 0.25 0.62 -0.75 4.32 4.43 2bp4A15 LYS 16 HB2 0.00 -0.02 0.06 -0.04 1.87 1.88 2bp4A15 LYS 16 HB3 -0.00 -0.03 0.06 -0.04 1.79 1.78 2bp4A15 LYS 16 HG2 -0.00 0.06 -0.09 -0.04 1.46 1.39 2bp4A15 LYS 16 HG3 0.01 0.17 -0.51 -0.04 1.46 1.10 2bp4A15 LYS 16 HD2 -0.00 0.02 -0.05 -0.04 1.69 1.61 2bp4A15 LYS 16 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.58 2bp4A15 LYS 16 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.92 2bp4A15 LYS 16 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95