============================================================================= 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 3.286 3.183 -6.100 -99.200 -91.000 HIS 6 0.900 -6.612 -1.275 -3.242 -99.200 -91.000 TYR 10 0.840 -1.765 -6.042 1.337 -99.200 -91.000 HIS 13 0.900 -4.474 -2.089 7.484 -99.200 -91.000 HIS 14 0.900 -2.733 -6.378 5.728 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bp4A9 ASP 1 HA 0.03 0.04 0.20 -0.75 4.63 4.15 2bp4A9 ASP 1 HB2 0.13 -0.21 0.03 -0.04 2.71 2.62 2bp4A9 ASP 1 HB3 0.07 -0.15 0.14 -0.04 2.70 2.72 2bp4A9 ALA 2 H 0.06 0.15 0.14 -0.55 8.40 8.21 2bp4A9 ALA 2 HA 0.08 0.19 0.73 -0.75 4.34 4.58 2bp4A9 ALA 2 HB3 0.04 0.03 0.10 -0.04 1.41 1.54 2bp4A9 GLU 3 H 0.09 0.10 0.02 -0.55 8.60 8.27 2bp4A9 GLU 3 HA 0.13 0.12 0.36 -0.75 4.29 4.14 2bp4A9 GLU 3 HB2 0.07 0.03 0.11 -0.04 2.09 2.26 2bp4A9 GLU 3 HB3 0.09 0.02 0.06 -0.04 1.99 2.12 2bp4A9 GLU 3 HG2 0.05 0.01 -0.13 -0.04 2.34 2.23 2bp4A9 GLU 3 HG3 0.06 0.01 0.05 -0.04 2.34 2.42 2bp4A9 PHE 4 H 0.23 0.10 -0.29 -0.55 8.34 7.83 2bp4A9 PHE 4 HA 0.03 0.06 0.39 -0.75 4.62 4.34 2bp4A9 PHE 4 HB2 0.02 -0.01 0.07 -0.04 3.15 3.20 2bp4A9 PHE 4 HB3 0.03 0.23 0.05 -0.04 3.06 3.32 2bp4A9 PHE 4 HD2 0.02 0.03 -0.07 -0.04 7.28 7.22 2bp4A9 PHE 4 HE2 0.02 0.01 -0.04 -0.04 7.38 7.33 2bp4A9 PHE 4 HZ 0.01 0.01 -0.03 -0.04 7.32 7.28 2bp4A9 ARG 5 H 0.23 0.31 -0.38 -0.55 8.46 8.07 2bp4A9 ARG 5 HA -0.08 0.05 0.35 -0.75 4.34 3.91 2bp4A9 ARG 5 HB2 0.11 0.10 0.17 -0.04 1.90 2.24 2bp4A9 ARG 5 HB3 0.07 -0.03 0.02 -0.04 1.80 1.82 2bp4A9 ARG 5 HG2 0.19 -0.04 0.04 -0.04 1.67 1.81 2bp4A9 ARG 5 HG3 0.31 0.16 0.10 -0.04 1.67 2.20 2bp4A9 ARG 5 HD2 0.07 -0.04 0.02 -0.04 3.22 3.24 2bp4A9 ARG 5 HD3 0.10 -0.02 0.01 -0.04 3.22 3.28 2bp4A9 HIS 6 H 0.14 0.42 -0.27 -0.55 8.41 8.15 2bp4A9 HIS 6 HA 0.01 0.05 0.45 -0.75 4.63 4.38 2bp4A9 HIS 6 HB2 0.01 0.05 0.10 -0.04 3.26 3.38 2bp4A9 HIS 6 HB3 0.00 0.08 0.17 -0.04 3.20 3.41 2bp4A9 HIS 6 HD2 0.02 -0.04 0.09 -0.04 6.97 7.00 2bp4A9 HIS 6 HE1 -0.03 0.00 -0.02 -0.04 7.75 7.66 2bp4A9 ASP 7 H -0.01 0.62 -0.03 -0.55 8.40 8.43 2bp4A9 ASP 7 HA -0.07 0.02 0.39 -0.75 4.63 4.22 2bp4A9 ASP 7 HB2 -0.09 0.10 0.20 -0.04 2.71 2.88 2bp4A9 ASP 7 HB3 -0.05 -0.02 -0.03 -0.04 2.70 2.57 2bp4A9 SER 8 H -0.24 0.68 -0.10 -0.55 8.46 8.26 2bp4A9 SER 8 HA -0.17 0.00 0.34 -0.75 4.49 3.91 2bp4A9 SER 8 HB2 -0.68 0.06 0.10 -0.04 3.95 3.38 2bp4A9 SER 8 HB3 -0.25 0.07 0.12 -0.04 3.93 3.84 2bp4A9 GLY 9 H -0.00 0.55 -0.28 -0.55 8.43 8.15 2bp4A9 GLY 9 HA2 0.08 0.08 0.32 -0.51 4.01 3.98 2bp4A9 GLY 9 HA3 0.03 -0.00 0.39 -0.51 4.01 3.91 2bp4A9 TYR 10 H 0.16 0.53 -0.12 -0.55 8.29 8.31 2bp4A9 TYR 10 HA 0.14 0.00 0.44 -0.75 4.56 4.39 2bp4A9 TYR 10 HB2 -0.09 -0.04 0.11 -0.04 3.06 2.99 2bp4A9 TYR 10 HB3 -0.13 0.16 0.25 -0.04 2.98 3.22 2bp4A9 TYR 10 HD2 -0.29 0.01 0.02 -0.04 7.15 6.85 2bp4A9 TYR 10 HE2 -0.61 -0.02 -0.03 -0.04 6.85 6.15 2bp4A9 GLU 11 H -0.06 0.72 -0.07 -0.55 8.60 8.64 2bp4A9 GLU 11 HA -0.60 0.01 0.33 -0.75 4.29 3.27 2bp4A9 GLU 11 HB2 -0.11 0.09 0.17 -0.04 2.09 2.20 2bp4A9 GLU 11 HB3 -0.13 -0.03 -0.04 -0.04 1.99 1.75 2bp4A9 GLU 11 HG2 -0.15 -0.03 0.01 -0.04 2.34 2.13 2bp4A9 GLU 11 HG3 -0.01 0.07 0.03 -0.04 2.34 2.39 2bp4A9 VAL 12 H -0.05 0.63 -0.14 -0.55 8.24 8.13 2bp4A9 VAL 12 HA -0.03 0.05 0.30 -0.75 4.13 3.69 2bp4A9 VAL 12 HB 0.01 0.10 0.14 -0.04 2.12 2.32 2bp4A9 VAL 12 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 2bp4A9 VAL 12 HG23 -0.03 0.00 0.02 -0.04 0.95 0.90 2bp4A9 HIS 13 H 0.12 0.56 -0.20 -0.55 8.41 8.34 2bp4A9 HIS 13 HA 0.00 -0.01 0.38 -0.75 4.63 4.24 2bp4A9 HIS 13 HB2 0.07 0.01 0.13 -0.04 3.26 3.43 2bp4A9 HIS 13 HB3 0.18 0.10 0.20 -0.04 3.20 3.64 2bp4A9 HIS 13 HD2 -0.02 -0.03 0.11 -0.04 6.97 6.99 2bp4A9 HIS 13 HE1 0.03 -0.03 -0.02 -0.04 7.75 7.69 2bp4A9 HIS 14 H -0.02 0.58 -0.31 -0.55 8.41 8.11 2bp4A9 HIS 14 HA -0.29 0.04 0.58 -0.75 4.63 4.20 2bp4A9 HIS 14 HB2 -0.52 0.13 0.11 -0.04 3.26 2.94 2bp4A9 HIS 14 HB3 -0.24 -0.07 0.19 -0.04 3.20 3.04 2bp4A9 HIS 14 HD2 -0.17 0.03 -0.01 -0.04 6.97 6.77 2bp4A9 HIS 14 HE1 0.10 -0.04 -0.00 -0.04 7.75 7.76 2bp4A9 GLN 15 H -0.05 0.40 -0.87 -0.55 8.47 7.41 2bp4A9 GLN 15 HA -0.05 0.10 0.70 -0.75 4.36 4.36 2bp4A9 GLN 15 HB2 -0.05 0.06 0.10 -0.04 2.15 2.22 2bp4A9 GLN 15 HB3 -0.04 -0.10 0.21 -0.04 2.02 2.06 2bp4A9 GLN 15 HG2 -0.09 0.08 -0.43 -0.04 2.40 1.91 2bp4A9 GLN 15 HG3 -0.07 -0.10 -0.06 -0.04 2.39 2.12 2bp4A9 GLN 15 HE21 -0.05 0.59 0.30 -0.04 6.97 7.76 2bp4A9 GLN 15 HE22 -0.03 -0.12 0.08 -0.04 7.69 7.57 2bp4A9 LYS 16 H -0.06 0.18 -0.17 -0.55 8.42 7.82 2bp4A9 LYS 16 HA -0.01 0.17 0.70 -0.75 4.32 4.43 2bp4A9 LYS 16 HB2 0.01 0.13 -0.17 -0.04 1.87 1.80 2bp4A9 LYS 16 HB3 0.04 0.09 0.08 -0.04 1.79 1.96 2bp4A9 LYS 16 HG2 0.02 -0.04 0.06 -0.04 1.46 1.46 2bp4A9 LYS 16 HG3 0.01 -0.02 0.07 -0.04 1.46 1.48 2bp4A9 LYS 16 HD2 0.02 0.00 -0.02 -0.04 1.69 1.64 2bp4A9 LYS 16 HD3 0.04 -0.00 -0.02 -0.04 1.68 1.66 2bp4A9 LYS 16 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.93 2bp4A9 LYS 16 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97