============================================================================= 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 2.808 3.047 -6.216 -99.200 -91.000 HIS 6 0.900 -5.966 -3.011 -3.137 -99.200 -91.000 TYR 10 0.840 -1.115 -6.438 2.064 -99.200 -91.000 HIS 13 0.900 -4.816 -1.301 7.780 -99.200 -91.000 HIS 14 0.900 -3.467 -5.424 6.438 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bp4A8 ASP 1 HA 0.07 -0.00 0.22 -0.75 4.63 4.17 2bp4A8 ASP 1 HB2 0.06 0.02 -0.01 -0.04 2.71 2.74 2bp4A8 ASP 1 HB3 0.02 0.06 0.06 -0.04 2.70 2.80 2bp4A8 ALA 2 H 0.05 0.28 0.12 -0.55 8.40 8.30 2bp4A8 ALA 2 HA 0.07 0.06 0.22 -0.75 4.34 3.94 2bp4A8 ALA 2 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 2bp4A8 GLU 3 H 0.08 0.15 -0.18 -0.55 8.60 8.11 2bp4A8 GLU 3 HA 0.11 0.09 0.39 -0.75 4.29 4.12 2bp4A8 GLU 3 HB2 0.06 0.03 0.09 -0.04 2.09 2.23 2bp4A8 GLU 3 HB3 0.09 -0.00 0.05 -0.04 1.99 2.09 2bp4A8 GLU 3 HG2 0.06 0.00 -0.19 -0.04 2.34 2.17 2bp4A8 GLU 3 HG3 0.05 0.00 0.04 -0.04 2.34 2.39 2bp4A8 PHE 4 H 0.23 0.18 -0.20 -0.55 8.34 8.00 2bp4A8 PHE 4 HA 0.02 0.04 0.36 -0.75 4.62 4.29 2bp4A8 PHE 4 HB2 0.02 -0.01 0.10 -0.04 3.15 3.21 2bp4A8 PHE 4 HB3 0.02 0.16 0.16 -0.04 3.06 3.36 2bp4A8 PHE 4 HD2 0.02 0.01 -0.06 -0.04 7.28 7.21 2bp4A8 PHE 4 HE2 0.01 0.01 -0.04 -0.04 7.38 7.33 2bp4A8 PHE 4 HZ 0.01 0.02 -0.03 -0.04 7.32 7.28 2bp4A8 ARG 5 H 0.21 0.63 -0.09 -0.55 8.46 8.66 2bp4A8 ARG 5 HA -0.11 0.03 0.35 -0.75 4.34 3.86 2bp4A8 ARG 5 HB2 0.10 0.06 0.05 -0.04 1.90 2.07 2bp4A8 ARG 5 HB3 0.05 -0.01 -0.02 -0.04 1.80 1.78 2bp4A8 ARG 5 HG2 0.19 -0.02 0.01 -0.04 1.67 1.81 2bp4A8 ARG 5 HG3 0.25 0.07 -0.02 -0.04 1.67 1.93 2bp4A8 ARG 5 HD2 0.06 0.00 -0.03 -0.04 3.22 3.22 2bp4A8 ARG 5 HD3 0.09 -0.00 -0.03 -0.04 3.22 3.24 2bp4A8 HIS 6 H 0.12 0.53 -0.28 -0.55 8.41 8.23 2bp4A8 HIS 6 HA -0.02 0.04 0.52 -0.75 4.63 4.41 2bp4A8 HIS 6 HB2 -0.00 0.05 0.13 -0.04 3.26 3.40 2bp4A8 HIS 6 HB3 -0.01 0.11 0.20 -0.04 3.20 3.45 2bp4A8 HIS 6 HD2 0.00 -0.04 0.10 -0.04 6.97 6.98 2bp4A8 HIS 6 HE1 -0.03 -0.00 -0.02 -0.04 7.75 7.65 2bp4A8 ASP 7 H -0.04 0.60 0.02 -0.55 8.40 8.42 2bp4A8 ASP 7 HA -0.15 0.02 0.39 -0.75 4.63 4.14 2bp4A8 ASP 7 HB2 -0.12 0.09 0.22 -0.04 2.71 2.86 2bp4A8 ASP 7 HB3 -0.07 -0.03 -0.01 -0.04 2.70 2.55 2bp4A8 SER 8 H -0.28 0.70 -0.11 -0.55 8.46 8.23 2bp4A8 SER 8 HA -0.18 0.01 0.37 -0.75 4.49 3.94 2bp4A8 SER 8 HB2 -0.78 0.04 0.10 -0.04 3.95 3.27 2bp4A8 SER 8 HB3 -0.30 0.07 0.09 -0.04 3.93 3.75 2bp4A8 GLY 9 H -0.05 0.44 -0.34 -0.55 8.43 7.93 2bp4A8 GLY 9 HA2 0.03 0.08 0.34 -0.51 4.01 3.95 2bp4A8 GLY 9 HA3 -0.03 0.00 0.43 -0.51 4.01 3.90 2bp4A8 TYR 10 H 0.08 0.54 -0.12 -0.55 8.29 8.24 2bp4A8 TYR 10 HA -0.21 0.00 0.43 -0.75 4.56 4.03 2bp4A8 TYR 10 HB2 -0.17 -0.02 0.11 -0.04 3.06 2.94 2bp4A8 TYR 10 HB3 -0.16 0.15 0.22 -0.04 2.98 3.15 2bp4A8 TYR 10 HD2 -0.10 0.01 -0.02 -0.04 7.15 7.00 2bp4A8 TYR 10 HE2 0.12 -0.02 -0.03 -0.04 6.85 6.88 2bp4A8 GLU 11 H 0.01 0.61 -0.11 -0.55 8.60 8.56 2bp4A8 GLU 11 HA -0.27 0.04 0.23 -0.75 4.29 3.54 2bp4A8 GLU 11 HB2 -0.05 0.08 0.13 -0.04 2.09 2.20 2bp4A8 GLU 11 HB3 -0.05 -0.06 -0.03 -0.04 1.99 1.80 2bp4A8 GLU 11 HG2 0.13 0.07 0.05 -0.04 2.34 2.55 2bp4A8 GLU 11 HG3 0.01 -0.06 -0.03 -0.04 2.34 2.22 2bp4A8 VAL 12 H -0.08 0.38 -0.43 -0.55 8.24 7.56 2bp4A8 VAL 12 HA -0.05 0.02 0.44 -0.75 4.13 3.79 2bp4A8 VAL 12 HB -0.04 0.11 0.18 -0.04 2.12 2.33 2bp4A8 VAL 12 HG13 -0.02 -0.02 -0.10 -0.04 0.97 0.79 2bp4A8 VAL 12 HG23 -0.04 -0.01 0.01 -0.04 0.95 0.87 2bp4A8 HIS 13 H -0.04 0.54 -0.02 -0.55 8.41 8.35 2bp4A8 HIS 13 HA -0.06 -0.01 0.33 -0.75 4.63 4.14 2bp4A8 HIS 13 HB2 -0.13 0.02 0.15 -0.04 3.26 3.26 2bp4A8 HIS 13 HB3 -0.43 0.01 0.16 -0.04 3.20 2.90 2bp4A8 HIS 13 HD2 0.03 0.01 0.13 -0.04 6.97 7.10 2bp4A8 HIS 13 HE1 0.12 -0.03 -0.01 -0.04 7.75 7.78 2bp4A8 HIS 14 H -0.32 0.70 -0.17 -0.55 8.41 8.07 2bp4A8 HIS 14 HA -0.23 0.14 0.82 -0.75 4.63 4.61 2bp4A8 HIS 14 HB2 -0.74 0.05 0.12 -0.04 3.26 2.65 2bp4A8 HIS 14 HB3 -0.28 -0.04 0.08 -0.04 3.20 2.92 2bp4A8 HIS 14 HD2 -0.74 0.15 -0.43 -0.04 6.97 5.91 2bp4A8 HIS 14 HE1 0.07 -0.04 -0.02 -0.04 7.75 7.72 2bp4A8 GLN 15 H -0.03 0.27 -0.37 -0.55 8.47 7.79 2bp4A8 GLN 15 HA -0.08 0.22 0.32 -0.75 4.36 4.06 2bp4A8 GLN 15 HB2 -0.03 -0.10 0.02 -0.04 2.15 2.00 2bp4A8 GLN 15 HB3 -0.03 0.15 0.14 -0.04 2.02 2.24 2bp4A8 GLN 15 HG2 -0.00 0.05 0.08 -0.04 2.40 2.49 2bp4A8 GLN 15 HG3 -0.02 -0.05 0.12 -0.04 2.39 2.40 2bp4A8 GLN 15 HE21 -0.03 0.04 -0.07 -0.04 6.97 6.87 2bp4A8 GLN 15 HE22 -0.02 -0.04 -0.05 -0.04 7.69 7.54 2bp4A8 LYS 16 H -0.05 0.06 0.14 -0.55 8.42 8.01 2bp4A8 LYS 16 HA -0.03 0.13 0.55 -0.75 4.32 4.21 2bp4A8 LYS 16 HB2 -0.02 -0.08 0.05 -0.04 1.87 1.77 2bp4A8 LYS 16 HB3 -0.05 0.17 -0.28 -0.04 1.79 1.59 2bp4A8 LYS 16 HG2 -0.07 0.05 -0.01 -0.04 1.46 1.38 2bp4A8 LYS 16 HG3 -0.08 0.01 0.08 -0.04 1.46 1.43 2bp4A8 LYS 16 HD2 -0.00 -0.04 0.05 -0.04 1.69 1.65 2bp4A8 LYS 16 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 2bp4A8 LYS 16 HE2 0.05 -0.05 0.01 -0.04 2.99 2.96 2bp4A8 LYS 16 HE3 0.05 0.02 0.00 -0.04 2.99 3.03