============================================================================= 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 3.707 3.121 -6.169 -99.200 -91.000 HIS 6 0.900 -6.536 -0.733 -3.173 -99.200 -91.000 TYR 10 0.840 -3.646 -5.710 1.337 -99.200 -91.000 HIS 13 0.900 -4.697 -1.741 7.595 -99.200 -91.000 HIS 14 0.900 -1.743 -6.619 5.244 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bp4A10 ASP 1 HA 0.03 0.03 0.20 -0.75 4.63 4.13 2bp4A10 ASP 1 HB2 0.13 -0.19 0.02 -0.04 2.71 2.63 2bp4A10 ASP 1 HB3 0.07 -0.16 0.12 -0.04 2.70 2.68 2bp4A10 ALA 2 H 0.05 0.15 0.14 -0.55 8.40 8.18 2bp4A10 ALA 2 HA 0.07 0.19 0.76 -0.75 4.34 4.60 2bp4A10 ALA 2 HB3 0.03 0.03 0.11 -0.04 1.41 1.53 2bp4A10 GLU 3 H 0.07 0.10 0.04 -0.55 8.60 8.27 2bp4A10 GLU 3 HA 0.10 0.11 0.34 -0.75 4.29 4.08 2bp4A10 GLU 3 HB2 0.07 0.02 0.07 -0.04 2.09 2.21 2bp4A10 GLU 3 HB3 0.04 0.07 0.04 -0.04 1.99 2.09 2bp4A10 GLU 3 HG2 0.05 -0.08 0.12 -0.04 2.34 2.39 2bp4A10 GLU 3 HG3 0.03 0.08 0.05 -0.04 2.34 2.46 2bp4A10 PHE 4 H 0.22 0.10 -0.29 -0.55 8.34 7.82 2bp4A10 PHE 4 HA 0.01 0.05 0.32 -0.75 4.62 4.25 2bp4A10 PHE 4 HB2 0.01 -0.01 0.07 -0.04 3.15 3.18 2bp4A10 PHE 4 HB3 0.01 0.20 0.03 -0.04 3.06 3.26 2bp4A10 PHE 4 HD2 0.01 0.02 -0.08 -0.04 7.28 7.19 2bp4A10 PHE 4 HE2 0.01 0.01 -0.04 -0.04 7.38 7.32 2bp4A10 PHE 4 HZ 0.01 0.01 -0.02 -0.04 7.32 7.28 2bp4A10 ARG 5 H 0.20 0.28 -0.43 -0.55 8.46 7.95 2bp4A10 ARG 5 HA -0.07 0.06 0.35 -0.75 4.34 3.93 2bp4A10 ARG 5 HB2 0.10 0.11 0.17 -0.04 1.90 2.23 2bp4A10 ARG 5 HB3 0.06 -0.03 0.02 -0.04 1.80 1.81 2bp4A10 ARG 5 HG2 0.18 -0.04 0.04 -0.04 1.67 1.81 2bp4A10 ARG 5 HG3 0.30 0.13 0.08 -0.04 1.67 2.14 2bp4A10 ARG 5 HD2 0.07 -0.04 0.03 -0.04 3.22 3.23 2bp4A10 ARG 5 HD3 0.10 -0.02 0.02 -0.04 3.22 3.28 2bp4A10 HIS 6 H 0.12 0.46 -0.18 -0.55 8.41 8.26 2bp4A10 HIS 6 HA -0.02 0.05 0.47 -0.75 4.63 4.37 2bp4A10 HIS 6 HB2 -0.01 0.04 0.10 -0.04 3.26 3.36 2bp4A10 HIS 6 HB3 -0.03 0.06 0.16 -0.04 3.20 3.35 2bp4A10 HIS 6 HD2 0.01 -0.04 0.09 -0.04 6.97 6.99 2bp4A10 HIS 6 HE1 -0.03 0.00 -0.02 -0.04 7.75 7.66 2bp4A10 ASP 7 H -0.05 0.63 -0.03 -0.55 8.40 8.41 2bp4A10 ASP 7 HA -0.19 0.03 0.39 -0.75 4.63 4.10 2bp4A10 ASP 7 HB2 -0.15 0.10 0.14 -0.04 2.71 2.76 2bp4A10 ASP 7 HB3 -0.12 -0.02 -0.01 -0.04 2.70 2.51 2bp4A10 SER 8 H -0.24 0.56 -0.20 -0.55 8.46 8.04 2bp4A10 SER 8 HA -0.18 0.01 0.40 -0.75 4.49 3.97 2bp4A10 SER 8 HB2 -0.24 0.08 0.17 -0.04 3.95 3.93 2bp4A10 SER 8 HB3 -0.20 -0.04 0.02 -0.04 3.93 3.67 2bp4A10 GLY 9 H -0.02 0.61 -0.15 -0.55 8.43 8.33 2bp4A10 GLY 9 HA2 0.04 0.07 0.33 -0.51 4.01 3.94 2bp4A10 GLY 9 HA3 0.00 0.01 0.38 -0.51 4.01 3.89 2bp4A10 TYR 10 H 0.10 0.57 -0.17 -0.55 8.29 8.24 2bp4A10 TYR 10 HA -0.07 0.01 0.41 -0.75 4.56 4.15 2bp4A10 TYR 10 HB2 -0.19 0.09 0.16 -0.04 3.06 3.08 2bp4A10 TYR 10 HB3 -0.20 0.16 0.17 -0.04 2.98 3.07 2bp4A10 TYR 10 HD2 -0.19 0.02 -0.08 -0.04 7.15 6.86 2bp4A10 TYR 10 HE2 0.00 -0.01 -0.02 -0.04 6.85 6.78 2bp4A10 GLU 11 H 0.00 0.54 -0.20 -0.55 8.60 8.40 2bp4A10 GLU 11 HA -0.13 0.00 0.34 -0.75 4.29 3.75 2bp4A10 GLU 11 HB2 -0.04 0.17 0.20 -0.04 2.09 2.39 2bp4A10 GLU 11 HB3 -0.03 0.00 -0.01 -0.04 1.99 1.91 2bp4A10 GLU 11 HG2 0.01 -0.04 0.07 -0.04 2.34 2.34 2bp4A10 GLU 11 HG3 0.02 -0.01 0.03 -0.04 2.34 2.34 2bp4A10 VAL 12 H -0.03 0.47 -0.21 -0.55 8.24 7.92 2bp4A10 VAL 12 HA -0.01 0.10 0.42 -0.75 4.13 3.88 2bp4A10 VAL 12 HB 0.00 0.09 0.12 -0.04 2.12 2.29 2bp4A10 VAL 12 HG13 0.02 -0.00 -0.13 -0.04 0.97 0.81 2bp4A10 VAL 12 HG23 -0.01 0.00 0.01 -0.04 0.95 0.91 2bp4A10 HIS 13 H 0.02 0.47 -0.23 -0.55 8.41 8.13 2bp4A10 HIS 13 HA -0.03 0.00 0.33 -0.75 4.63 4.18 2bp4A10 HIS 13 HB2 -0.06 0.03 0.10 -0.04 3.26 3.29 2bp4A10 HIS 13 HB3 -0.21 0.13 0.15 -0.04 3.20 3.22 2bp4A10 HIS 13 HD2 -0.05 -0.01 -0.06 -0.04 6.97 6.81 2bp4A10 HIS 13 HE1 -0.00 -0.03 0.01 -0.04 7.75 7.68 2bp4A10 HIS 14 H -0.08 0.34 -0.36 -0.55 8.41 7.76 2bp4A10 HIS 14 HA -0.23 0.05 0.67 -0.75 4.63 4.37 2bp4A10 HIS 14 HB2 -0.10 0.13 0.16 -0.04 3.26 3.42 2bp4A10 HIS 14 HB3 -0.10 -0.07 0.03 -0.04 3.20 3.01 2bp4A10 HIS 14 HD2 -0.04 -0.03 -0.00 -0.04 6.97 6.86 2bp4A10 HIS 14 HE1 -0.47 -0.05 -0.02 -0.04 7.75 7.16 2bp4A10 GLN 15 H 0.01 0.53 -0.08 -0.55 8.47 8.39 2bp4A10 GLN 15 HA -0.00 0.05 0.43 -0.75 4.36 4.09 2bp4A10 GLN 15 HB2 0.00 0.06 0.21 -0.04 2.15 2.38 2bp4A10 GLN 15 HB3 0.00 -0.06 0.16 -0.04 2.02 2.07 2bp4A10 GLN 15 HG2 0.02 -0.04 -0.02 -0.04 2.40 2.31 2bp4A10 GLN 15 HG3 0.04 -0.01 0.01 -0.04 2.39 2.39 2bp4A10 GLN 15 HE21 0.00 0.35 0.06 -0.04 6.97 7.34 2bp4A10 GLN 15 HE22 0.01 -0.09 0.00 -0.04 7.69 7.57 2bp4A10 LYS 16 H -0.04 0.40 -0.38 -0.55 8.42 7.85 2bp4A10 LYS 16 HA -0.01 0.14 0.50 -0.75 4.32 4.20 2bp4A10 LYS 16 HB2 -0.05 0.01 0.06 -0.04 1.87 1.86 2bp4A10 LYS 16 HB3 -0.02 -0.07 0.06 -0.04 1.79 1.71 2bp4A10 LYS 16 HG2 -0.01 0.01 -0.06 -0.04 1.46 1.36 2bp4A10 LYS 16 HG3 -0.07 0.24 -0.12 -0.04 1.46 1.46 2bp4A10 LYS 16 HD2 -0.06 -0.02 0.03 -0.04 1.69 1.59 2bp4A10 LYS 16 HD3 -0.01 -0.08 0.01 -0.04 1.68 1.56 2bp4A10 LYS 16 HE2 0.04 -0.09 0.01 -0.04 2.99 2.91 2bp4A10 LYS 16 HE3 0.06 -0.02 -0.02 -0.04 2.99 2.97