============================================================================= 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 3.418 3.349 -6.536 -99.200 -91.000 HIS 6 0.900 -6.406 1.675 -5.019 -99.200 -91.000 TYR 10 0.840 -0.839 -5.797 0.873 -99.200 -91.000 HIS 13 0.900 -4.476 -2.198 7.443 -99.200 -91.000 HIS 14 0.900 -2.307 -6.590 5.356 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bp4A5 ASP 1 HA -0.04 0.05 0.17 -0.75 4.63 4.05 2bp4A5 ASP 1 HB2 -0.08 0.10 0.06 -0.04 2.71 2.74 2bp4A5 ASP 1 HB3 0.06 -0.23 -0.05 -0.04 2.70 2.43 2bp4A5 ALA 2 H -0.00 0.13 0.13 -0.55 8.40 8.11 2bp4A5 ALA 2 HA -0.15 0.18 0.40 -0.75 4.34 4.01 2bp4A5 ALA 2 HB3 0.00 0.02 0.14 -0.04 1.41 1.53 2bp4A5 GLU 3 H 0.03 0.14 0.10 -0.55 8.60 8.33 2bp4A5 GLU 3 HA 0.14 0.10 0.34 -0.75 4.29 4.12 2bp4A5 GLU 3 HB2 0.08 0.06 0.06 -0.04 2.09 2.25 2bp4A5 GLU 3 HB3 0.10 0.05 0.11 -0.04 1.99 2.20 2bp4A5 GLU 3 HG2 0.09 -0.10 -0.01 -0.04 2.34 2.28 2bp4A5 GLU 3 HG3 0.07 0.08 -0.04 -0.04 2.34 2.41 2bp4A5 PHE 4 H 0.15 0.03 -0.55 -0.55 8.34 7.42 2bp4A5 PHE 4 HA 0.01 0.06 0.44 -0.75 4.62 4.37 2bp4A5 PHE 4 HB2 -0.02 -0.05 0.01 -0.04 3.15 3.05 2bp4A5 PHE 4 HB3 -0.04 0.25 -0.06 -0.04 3.06 3.16 2bp4A5 PHE 4 HD2 -0.02 0.03 -0.10 -0.04 7.28 7.15 2bp4A5 PHE 4 HE2 -0.01 -0.00 -0.03 -0.04 7.38 7.30 2bp4A5 PHE 4 HZ -0.01 0.00 -0.02 -0.04 7.32 7.25 2bp4A5 ARG 5 H 0.06 0.47 -0.20 -0.55 8.46 8.24 2bp4A5 ARG 5 HA -0.06 0.06 0.44 -0.75 4.34 4.03 2bp4A5 ARG 5 HB2 -0.16 0.16 0.23 -0.04 1.90 2.09 2bp4A5 ARG 5 HB3 -0.03 -0.06 0.02 -0.04 1.80 1.69 2bp4A5 ARG 5 HG2 0.11 -0.06 0.05 -0.04 1.67 1.73 2bp4A5 ARG 5 HG3 0.23 0.13 0.09 -0.04 1.67 2.08 2bp4A5 ARG 5 HD2 0.01 -0.06 0.02 -0.04 3.22 3.15 2bp4A5 ARG 5 HD3 0.05 -0.03 0.01 -0.04 3.22 3.21 2bp4A5 HIS 6 H -0.18 0.39 -0.12 -0.55 8.41 7.95 2bp4A5 HIS 6 HA 0.02 0.06 0.44 -0.75 4.63 4.41 2bp4A5 HIS 6 HB2 0.02 0.03 0.16 -0.04 3.26 3.43 2bp4A5 HIS 6 HB3 0.02 -0.01 0.02 -0.04 3.20 3.19 2bp4A5 HIS 6 HD2 0.02 -0.09 -0.15 -0.04 6.97 6.71 2bp4A5 HIS 6 HE1 0.02 0.01 -0.02 -0.04 7.75 7.72 2bp4A5 ASP 7 H 0.06 0.63 -0.13 -0.55 8.40 8.41 2bp4A5 ASP 7 HA 0.20 0.02 0.37 -0.75 4.63 4.46 2bp4A5 ASP 7 HB2 0.05 0.03 0.14 -0.04 2.71 2.89 2bp4A5 ASP 7 HB3 -0.07 0.10 0.14 -0.04 2.70 2.84 2bp4A5 SER 8 H -0.17 0.52 -0.21 -0.55 8.46 8.05 2bp4A5 SER 8 HA -0.18 0.00 0.41 -0.75 4.49 3.97 2bp4A5 SER 8 HB2 -0.17 0.10 0.18 -0.04 3.95 4.01 2bp4A5 SER 8 HB3 -0.17 -0.05 0.03 -0.04 3.93 3.71 2bp4A5 GLY 9 H 0.01 0.57 -0.23 -0.55 8.43 8.23 2bp4A5 GLY 9 HA2 0.06 0.07 0.32 -0.51 4.01 3.95 2bp4A5 GLY 9 HA3 0.02 0.01 0.38 -0.51 4.01 3.91 2bp4A5 TYR 10 H 0.17 0.54 -0.10 -0.55 8.29 8.35 2bp4A5 TYR 10 HA 0.09 0.01 0.39 -0.75 4.56 4.30 2bp4A5 TYR 10 HB2 -0.05 -0.05 0.10 -0.04 3.06 3.02 2bp4A5 TYR 10 HB3 -0.04 0.13 0.24 -0.04 2.98 3.27 2bp4A5 TYR 10 HD2 -0.44 -0.00 0.04 -0.04 7.15 6.69 2bp4A5 TYR 10 HE2 -0.42 -0.02 -0.03 -0.04 6.85 6.33 2bp4A5 GLU 11 H -0.33 0.68 -0.09 -0.55 8.60 8.32 2bp4A5 GLU 11 HA -1.03 -0.01 0.36 -0.75 4.29 2.86 2bp4A5 GLU 11 HB2 -0.25 0.12 0.19 -0.04 2.09 2.11 2bp4A5 GLU 11 HB3 -0.25 -0.02 -0.02 -0.04 1.99 1.66 2bp4A5 GLU 11 HG2 -0.52 0.03 0.05 -0.04 2.34 1.87 2bp4A5 GLU 11 HG3 -0.18 -0.04 -0.00 -0.04 2.34 2.07 2bp4A5 VAL 12 H -0.11 0.61 -0.12 -0.55 8.24 8.07 2bp4A5 VAL 12 HA -0.05 0.03 0.31 -0.75 4.13 3.66 2bp4A5 VAL 12 HB -0.01 0.10 0.14 -0.04 2.12 2.32 2bp4A5 VAL 12 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 2bp4A5 VAL 12 HG23 -0.05 -0.01 0.04 -0.04 0.95 0.89 2bp4A5 HIS 13 H 0.11 0.51 -0.28 -0.55 8.41 8.20 2bp4A5 HIS 13 HA 0.03 0.00 0.34 -0.75 4.63 4.25 2bp4A5 HIS 13 HB2 0.07 -0.01 0.10 -0.04 3.26 3.38 2bp4A5 HIS 13 HB3 0.19 0.11 0.18 -0.04 3.20 3.64 2bp4A5 HIS 13 HD2 0.02 -0.01 0.07 -0.04 6.97 7.00 2bp4A5 HIS 13 HE1 0.03 -0.04 -0.02 -0.04 7.75 7.67 2bp4A5 HIS 14 H 0.07 0.49 -0.21 -0.55 8.41 8.22 2bp4A5 HIS 14 HA -0.26 0.02 0.42 -0.75 4.63 4.05 2bp4A5 HIS 14 HB2 -0.24 0.11 0.15 -0.04 3.26 3.25 2bp4A5 HIS 14 HB3 -0.09 -0.07 0.04 -0.04 3.20 3.04 2bp4A5 HIS 14 HD2 -0.03 0.00 -0.01 -0.04 6.97 6.89 2bp4A5 HIS 14 HE1 0.09 -0.04 -0.01 -0.04 7.75 7.75 2bp4A5 GLN 15 H -0.04 0.54 -0.22 -0.55 8.47 8.21 2bp4A5 GLN 15 HA -0.03 0.08 0.72 -0.75 4.36 4.37 2bp4A5 GLN 15 HB2 -0.05 0.06 0.14 -0.04 2.15 2.25 2bp4A5 GLN 15 HB3 -0.04 -0.07 0.19 -0.04 2.02 2.06 2bp4A5 GLN 15 HG2 -0.04 -0.03 -0.03 -0.04 2.40 2.26 2bp4A5 GLN 15 HG3 -0.10 0.10 0.03 -0.04 2.39 2.38 2bp4A5 GLN 15 HE21 -0.14 0.00 -0.01 -0.04 6.97 6.78 2bp4A5 GLN 15 HE22 -0.08 -0.05 -0.02 -0.04 7.69 7.50 2bp4A5 LYS 16 H -0.04 0.26 -0.80 -0.55 8.42 7.28 2bp4A5 LYS 16 HA -0.01 0.10 0.50 -0.75 4.32 4.17 2bp4A5 LYS 16 HB2 0.02 0.18 -0.20 -0.04 1.87 1.83 2bp4A5 LYS 16 HB3 0.04 0.15 0.01 -0.04 1.79 1.95 2bp4A5 LYS 16 HG2 0.02 -0.05 0.05 -0.04 1.46 1.43 2bp4A5 LYS 16 HG3 0.01 -0.03 0.06 -0.04 1.46 1.46 2bp4A5 LYS 16 HD2 0.03 0.01 -0.03 -0.04 1.69 1.67 2bp4A5 LYS 16 HD3 0.06 -0.00 0.00 -0.04 1.68 1.70 2bp4A5 LYS 16 HE2 0.01 -0.02 0.01 -0.04 2.99 2.96 2bp4A5 LYS 16 HE3 0.02 -0.04 -0.00 -0.04 2.99 2.93