============================================================================= 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 3.069 2.897 -6.532 -99.200 -91.000 HIS 6 0.900 -6.141 -2.553 -3.174 -99.200 -91.000 TYR 10 0.840 -1.670 -6.360 2.007 -99.200 -91.000 HIS 13 0.900 -4.760 -1.781 7.690 -99.200 -91.000 HIS 14 0.900 -3.228 -5.991 6.614 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bp4A14 ASP 1 HA 0.03 0.05 0.22 -0.75 4.63 4.18 2bp4A14 ASP 1 HB2 0.01 0.07 0.08 -0.04 2.71 2.83 2bp4A14 ASP 1 HB3 0.03 -0.16 0.17 -0.04 2.70 2.70 2bp4A14 ALA 2 H 0.05 0.20 0.13 -0.55 8.40 8.23 2bp4A14 ALA 2 HA 0.07 0.10 0.38 -0.75 4.34 4.14 2bp4A14 ALA 2 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 2bp4A14 GLU 3 H 0.08 0.17 -0.08 -0.55 8.60 8.22 2bp4A14 GLU 3 HA 0.12 0.08 0.34 -0.75 4.29 4.07 2bp4A14 GLU 3 HB2 0.06 0.02 0.10 -0.04 2.09 2.23 2bp4A14 GLU 3 HB3 0.08 0.05 0.04 -0.04 1.99 2.12 2bp4A14 GLU 3 HG2 0.04 0.00 -0.14 -0.04 2.34 2.20 2bp4A14 GLU 3 HG3 0.04 -0.01 0.05 -0.04 2.34 2.38 2bp4A14 PHE 4 H 0.23 0.21 -0.35 -0.55 8.34 7.88 2bp4A14 PHE 4 HA 0.02 0.05 0.33 -0.75 4.62 4.26 2bp4A14 PHE 4 HB2 0.02 0.01 0.08 -0.04 3.15 3.21 2bp4A14 PHE 4 HB3 0.02 0.23 0.12 -0.04 3.06 3.38 2bp4A14 PHE 4 HD2 0.02 0.02 -0.05 -0.04 7.28 7.22 2bp4A14 PHE 4 HE2 0.01 0.01 -0.04 -0.04 7.38 7.32 2bp4A14 PHE 4 HZ 0.01 0.01 -0.03 -0.04 7.32 7.28 2bp4A14 ARG 5 H 0.21 0.41 -0.16 -0.55 8.46 8.37 2bp4A14 ARG 5 HA -0.15 0.05 0.41 -0.75 4.34 3.90 2bp4A14 ARG 5 HB2 0.09 0.10 0.13 -0.04 1.90 2.18 2bp4A14 ARG 5 HB3 0.05 -0.02 0.04 -0.04 1.80 1.82 2bp4A14 ARG 5 HG2 0.24 -0.03 0.02 -0.04 1.67 1.87 2bp4A14 ARG 5 HG3 0.27 0.18 0.08 -0.04 1.67 2.16 2bp4A14 ARG 5 HD2 0.07 -0.01 -0.01 -0.04 3.22 3.23 2bp4A14 ARG 5 HD3 0.08 -0.01 0.00 -0.04 3.22 3.25 2bp4A14 HIS 6 H 0.12 0.45 -0.26 -0.55 8.41 8.18 2bp4A14 HIS 6 HA -0.01 0.04 0.48 -0.75 4.63 4.38 2bp4A14 HIS 6 HB2 -0.00 0.06 0.10 -0.04 3.26 3.38 2bp4A14 HIS 6 HB3 -0.02 0.09 0.18 -0.04 3.20 3.41 2bp4A14 HIS 6 HD2 0.01 -0.05 0.10 -0.04 6.97 6.98 2bp4A14 HIS 6 HE1 -0.03 0.00 -0.02 -0.04 7.75 7.66 2bp4A14 ASP 7 H -0.03 0.65 0.01 -0.55 8.40 8.49 2bp4A14 ASP 7 HA -0.13 0.03 0.39 -0.75 4.63 4.17 2bp4A14 ASP 7 HB2 -0.11 0.10 0.17 -0.04 2.71 2.84 2bp4A14 ASP 7 HB3 -0.06 -0.02 -0.01 -0.04 2.70 2.56 2bp4A14 SER 8 H -0.23 0.58 -0.17 -0.55 8.46 8.09 2bp4A14 SER 8 HA -0.14 0.02 0.39 -0.75 4.49 4.01 2bp4A14 SER 8 HB2 -0.64 0.08 0.12 -0.04 3.95 3.47 2bp4A14 SER 8 HB3 -0.25 0.07 0.13 -0.04 3.93 3.83 2bp4A14 GLY 9 H -0.02 0.53 -0.25 -0.55 8.43 8.15 2bp4A14 GLY 9 HA2 0.04 0.07 0.34 -0.51 4.01 3.96 2bp4A14 GLY 9 HA3 -0.00 0.01 0.40 -0.51 4.01 3.90 2bp4A14 TYR 10 H 0.12 0.58 -0.12 -0.55 8.29 8.32 2bp4A14 TYR 10 HA -0.11 0.00 0.44 -0.75 4.56 4.13 2bp4A14 TYR 10 HB2 -0.16 -0.02 0.12 -0.04 3.06 2.96 2bp4A14 TYR 10 HB3 -0.14 0.14 0.21 -0.04 2.98 3.15 2bp4A14 TYR 10 HD2 -0.17 0.02 -0.03 -0.04 7.15 6.93 2bp4A14 TYR 10 HE2 0.02 -0.01 -0.03 -0.04 6.85 6.78 2bp4A14 GLU 11 H 0.05 0.54 -0.20 -0.55 8.60 8.44 2bp4A14 GLU 11 HA -0.21 0.07 0.25 -0.75 4.29 3.64 2bp4A14 GLU 11 HB2 -0.02 0.10 0.15 -0.04 2.09 2.28 2bp4A14 GLU 11 HB3 -0.03 -0.05 -0.06 -0.04 1.99 1.82 2bp4A14 GLU 11 HG2 0.16 0.02 0.02 -0.04 2.34 2.51 2bp4A14 GLU 11 HG3 0.03 -0.06 -0.01 -0.04 2.34 2.25 2bp4A14 VAL 12 H -0.04 0.42 -0.30 -0.55 8.24 7.77 2bp4A14 VAL 12 HA -0.02 0.01 0.43 -0.75 4.13 3.80 2bp4A14 VAL 12 HB -0.01 0.11 0.18 -0.04 2.12 2.35 2bp4A14 VAL 12 HG13 -0.00 -0.02 -0.09 -0.04 0.97 0.81 2bp4A14 VAL 12 HG23 -0.02 -0.01 0.02 -0.04 0.95 0.89 2bp4A14 HIS 13 H 0.01 0.47 -0.16 -0.55 8.41 8.17 2bp4A14 HIS 13 HA -0.03 0.00 0.45 -0.75 4.63 4.30 2bp4A14 HIS 13 HB2 -0.08 0.01 0.14 -0.04 3.26 3.29 2bp4A14 HIS 13 HB3 -0.31 0.04 0.20 -0.04 3.20 3.09 2bp4A14 HIS 13 HD2 0.05 0.02 0.10 -0.04 6.97 7.09 2bp4A14 HIS 13 HE1 0.11 -0.04 -0.01 -0.04 7.75 7.76 2bp4A14 HIS 14 H -0.31 0.77 -0.03 -0.55 8.41 8.29 2bp4A14 HIS 14 HA -0.25 0.12 0.76 -0.75 4.63 4.51 2bp4A14 HIS 14 HB2 -0.77 0.05 0.14 -0.04 3.26 2.64 2bp4A14 HIS 14 HB3 -0.32 -0.05 0.14 -0.04 3.20 2.92 2bp4A14 HIS 14 HD2 -0.90 0.07 -0.43 -0.04 6.97 5.67 2bp4A14 HIS 14 HE1 0.01 -0.04 -0.01 -0.04 7.75 7.66 2bp4A14 GLN 15 H -0.02 0.31 -0.64 -0.55 8.47 7.57 2bp4A14 GLN 15 HA -0.05 0.16 0.46 -0.75 4.36 4.17 2bp4A14 GLN 15 HB2 -0.02 -0.08 0.06 -0.04 2.15 2.07 2bp4A14 GLN 15 HB3 -0.02 0.12 0.15 -0.04 2.02 2.24 2bp4A14 GLN 15 HG2 0.00 0.12 0.08 -0.04 2.40 2.56 2bp4A14 GLN 15 HG3 -0.01 -0.11 -0.10 -0.04 2.39 2.13 2bp4A14 GLN 15 HE21 0.02 0.66 0.20 -0.04 6.97 7.80 2bp4A14 GLN 15 HE22 0.01 -0.16 0.06 -0.04 7.69 7.56 2bp4A14 LYS 16 H -0.02 0.11 0.09 -0.55 8.42 8.04 2bp4A14 LYS 16 HA -0.03 0.24 0.54 -0.75 4.32 4.32 2bp4A14 LYS 16 HB2 -0.01 -0.01 0.11 -0.04 1.87 1.92 2bp4A14 LYS 16 HB3 -0.01 -0.03 0.08 -0.04 1.79 1.79 2bp4A14 LYS 16 HG2 -0.01 -0.05 0.01 -0.04 1.46 1.37 2bp4A14 LYS 16 HG3 -0.02 0.00 -0.00 -0.04 1.46 1.40 2bp4A14 LYS 16 HD2 -0.02 -0.05 -0.05 -0.04 1.69 1.53 2bp4A14 LYS 16 HD3 -0.04 0.17 -0.42 -0.04 1.68 1.35 2bp4A14 LYS 16 HE2 -0.02 -0.09 0.06 -0.04 2.99 2.90 2bp4A14 LYS 16 HE3 -0.00 -0.09 0.01 -0.04 2.99 2.87