============================================================================= 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 3.596 3.643 -5.744 -99.200 -91.000 HIS 6 0.900 -5.831 -1.605 -3.418 -99.200 -91.000 TYR 10 0.840 -3.550 -5.771 1.385 -99.200 -91.000 HIS 13 0.900 -4.788 -0.938 7.497 -99.200 -91.000 HIS 14 0.900 -2.758 -5.893 5.876 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bp4A7 ASP 1 HA 0.04 -0.00 0.23 -0.75 4.63 4.15 2bp4A7 ASP 1 HB2 0.02 0.02 0.00 -0.04 2.71 2.72 2bp4A7 ASP 1 HB3 0.01 0.05 0.07 -0.04 2.70 2.79 2bp4A7 ALA 2 H 0.04 0.28 0.13 -0.55 8.40 8.30 2bp4A7 ALA 2 HA 0.08 0.07 0.41 -0.75 4.34 4.15 2bp4A7 ALA 2 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 2bp4A7 GLU 3 H 0.06 0.19 -0.24 -0.55 8.60 8.07 2bp4A7 GLU 3 HA 0.05 0.08 0.33 -0.75 4.29 3.99 2bp4A7 GLU 3 HB2 0.08 0.02 0.03 -0.04 2.09 2.18 2bp4A7 GLU 3 HB3 0.05 0.04 0.02 -0.04 1.99 2.05 2bp4A7 GLU 3 HG2 0.01 0.05 0.02 -0.04 2.34 2.38 2bp4A7 GLU 3 HG3 0.00 -0.04 0.03 -0.04 2.34 2.30 2bp4A7 PHE 4 H 0.23 0.23 -0.27 -0.55 8.34 7.98 2bp4A7 PHE 4 HA 0.03 0.04 0.34 -0.75 4.62 4.28 2bp4A7 PHE 4 HB2 0.02 -0.01 0.10 -0.04 3.15 3.21 2bp4A7 PHE 4 HB3 0.02 0.23 0.16 -0.04 3.06 3.43 2bp4A7 PHE 4 HD2 0.02 0.01 -0.06 -0.04 7.28 7.20 2bp4A7 PHE 4 HE2 0.01 0.01 -0.04 -0.04 7.38 7.32 2bp4A7 PHE 4 HZ 0.01 0.02 -0.03 -0.04 7.32 7.28 2bp4A7 ARG 5 H 0.22 0.36 -0.15 -0.55 8.46 8.34 2bp4A7 ARG 5 HA -0.12 0.04 0.36 -0.75 4.34 3.87 2bp4A7 ARG 5 HB2 0.10 0.09 0.12 -0.04 1.90 2.17 2bp4A7 ARG 5 HB3 0.06 -0.01 0.04 -0.04 1.80 1.85 2bp4A7 ARG 5 HG2 0.27 -0.02 0.02 -0.04 1.67 1.90 2bp4A7 ARG 5 HG3 0.26 0.13 0.05 -0.04 1.67 2.07 2bp4A7 ARG 5 HD2 0.09 -0.01 -0.01 -0.04 3.22 3.24 2bp4A7 ARG 5 HD3 0.09 0.00 -0.00 -0.04 3.22 3.27 2bp4A7 HIS 6 H 0.13 0.53 -0.22 -0.55 8.41 8.30 2bp4A7 HIS 6 HA -0.01 0.04 0.46 -0.75 4.63 4.37 2bp4A7 HIS 6 HB2 -0.00 -0.01 0.09 -0.04 3.26 3.30 2bp4A7 HIS 6 HB3 -0.01 0.09 0.20 -0.04 3.20 3.43 2bp4A7 HIS 6 HD2 -0.08 0.01 -0.12 -0.04 6.97 6.73 2bp4A7 HIS 6 HE1 0.00 0.01 -0.02 -0.04 7.75 7.69 2bp4A7 ASP 7 H 0.04 0.66 0.04 -0.55 8.40 8.60 2bp4A7 ASP 7 HA -0.08 0.02 0.30 -0.75 4.63 4.12 2bp4A7 ASP 7 HB2 -0.05 0.06 0.15 -0.04 2.71 2.83 2bp4A7 ASP 7 HB3 -0.03 -0.02 0.00 -0.04 2.70 2.61 2bp4A7 SER 8 H -0.25 0.64 -0.15 -0.55 8.46 8.15 2bp4A7 SER 8 HA -0.17 0.01 0.44 -0.75 4.49 4.01 2bp4A7 SER 8 HB2 -0.76 0.03 0.12 -0.04 3.95 3.30 2bp4A7 SER 8 HB3 -0.37 0.05 0.13 -0.04 3.93 3.70 2bp4A7 GLY 9 H -0.13 0.55 -0.20 -0.55 8.43 8.10 2bp4A7 GLY 9 HA2 -0.08 0.08 0.34 -0.51 4.01 3.85 2bp4A7 GLY 9 HA3 -0.07 -0.01 0.38 -0.51 4.01 3.80 2bp4A7 TYR 10 H -0.09 0.65 -0.10 -0.55 8.29 8.20 2bp4A7 TYR 10 HA -0.28 0.01 0.40 -0.75 4.56 3.93 2bp4A7 TYR 10 HB2 -0.40 0.05 0.12 -0.04 3.06 2.78 2bp4A7 TYR 10 HB3 -0.18 0.13 0.16 -0.04 2.98 3.05 2bp4A7 TYR 10 HD2 -0.09 0.01 -0.11 -0.04 7.15 6.92 2bp4A7 TYR 10 HE2 0.10 -0.01 -0.03 -0.04 6.85 6.86 2bp4A7 GLU 11 H 0.04 0.58 -0.16 -0.55 8.60 8.51 2bp4A7 GLU 11 HA 0.08 0.02 0.32 -0.75 4.29 3.95 2bp4A7 GLU 11 HB2 -0.01 0.15 0.22 -0.04 2.09 2.41 2bp4A7 GLU 11 HB3 -0.00 -0.05 -0.04 -0.04 1.99 1.86 2bp4A7 GLU 11 HG2 0.09 -0.02 0.03 -0.04 2.34 2.40 2bp4A7 GLU 11 HG3 0.10 0.02 0.04 -0.04 2.34 2.45 2bp4A7 VAL 12 H -0.07 0.59 -0.14 -0.55 8.24 8.08 2bp4A7 VAL 12 HA -0.04 -0.03 0.32 -0.75 4.13 3.62 2bp4A7 VAL 12 HB -0.06 0.12 0.15 -0.04 2.12 2.29 2bp4A7 VAL 12 HG13 -0.06 -0.02 -0.08 -0.04 0.97 0.78 2bp4A7 VAL 12 HG23 -0.05 -0.01 0.02 -0.04 0.95 0.87 2bp4A7 HIS 13 H -0.13 0.43 -0.36 -0.55 8.41 7.81 2bp4A7 HIS 13 HA -0.17 0.00 0.40 -0.75 4.63 4.11 2bp4A7 HIS 13 HB2 -0.31 0.08 0.14 -0.04 3.26 3.14 2bp4A7 HIS 13 HB3 -0.82 0.10 0.10 -0.04 3.20 2.54 2bp4A7 HIS 13 HD2 -0.13 0.01 -0.00 -0.04 6.97 6.80 2bp4A7 HIS 13 HE1 -0.06 -0.04 0.02 -0.04 7.75 7.62 2bp4A7 HIS 14 H -0.12 0.40 -0.64 -0.55 8.41 7.50 2bp4A7 HIS 14 HA -0.06 0.14 0.90 -0.75 4.63 4.86 2bp4A7 HIS 14 HB2 -0.11 0.05 0.11 -0.04 3.26 3.27 2bp4A7 HIS 14 HB3 -0.07 -0.10 0.19 -0.04 3.20 3.18 2bp4A7 HIS 14 HD2 0.01 0.16 -0.13 -0.04 6.97 6.97 2bp4A7 HIS 14 HE1 -0.80 -0.07 -0.03 -0.04 7.75 6.81 2bp4A7 GLN 15 H -0.03 0.51 -0.20 -0.55 8.47 8.20 2bp4A7 GLN 15 HA 0.01 0.11 0.88 -0.75 4.36 4.60 2bp4A7 GLN 15 HB2 -0.02 0.06 0.03 -0.04 2.15 2.18 2bp4A7 GLN 15 HB3 -0.01 -0.16 0.03 -0.04 2.02 1.85 2bp4A7 GLN 15 HG2 0.01 -0.10 0.05 -0.04 2.40 2.33 2bp4A7 GLN 15 HG3 0.03 0.18 -0.33 -0.04 2.39 2.22 2bp4A7 GLN 15 HE21 0.03 0.03 -0.04 -0.04 6.97 6.96 2bp4A7 GLN 15 HE22 0.02 -0.07 -0.06 -0.04 7.69 7.54 2bp4A7 LYS 16 H -0.01 0.07 0.06 -0.55 8.42 7.98 2bp4A7 LYS 16 HA -0.03 0.27 0.65 -0.75 4.32 4.46 2bp4A7 LYS 16 HB2 -0.01 -0.02 -0.00 -0.04 1.87 1.80 2bp4A7 LYS 16 HB3 -0.02 -0.01 0.05 -0.04 1.79 1.78 2bp4A7 LYS 16 HG2 -0.03 0.12 -0.03 -0.04 1.46 1.47 2bp4A7 LYS 16 HG3 -0.02 -0.01 -0.56 -0.04 1.46 0.84 2bp4A7 LYS 16 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 2bp4A7 LYS 16 HD3 -0.02 0.02 -0.06 -0.04 1.68 1.58 2bp4A7 LYS 16 HE2 -0.01 0.03 -0.09 -0.04 2.99 2.87 2bp4A7 LYS 16 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87