============================================================================= 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 2.962 4.183 -6.195 -99.200 -91.000 HIS 6 0.900 -5.501 -2.684 -3.554 -99.200 -91.000 TYR 10 0.840 -3.339 -6.078 1.263 -99.200 -91.000 HIS 13 0.900 -3.635 1.205 6.447 -99.200 -91.000 HIS 14 0.900 -2.400 -6.137 5.096 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bp4A11 ASP 1 HA 0.02 0.05 0.23 -0.75 4.63 4.17 2bp4A11 ASP 1 HB2 0.02 -0.20 0.18 -0.04 2.71 2.66 2bp4A11 ASP 1 HB3 0.02 0.06 0.01 -0.04 2.70 2.74 2bp4A11 ALA 2 H 0.03 0.15 0.16 -0.55 8.40 8.20 2bp4A11 ALA 2 HA 0.07 0.21 0.71 -0.75 4.34 4.57 2bp4A11 ALA 2 HB3 0.02 0.03 0.07 -0.04 1.41 1.49 2bp4A11 GLU 3 H 0.06 0.20 0.02 -0.55 8.60 8.34 2bp4A11 GLU 3 HA 0.06 0.08 0.11 -0.75 4.29 3.78 2bp4A11 GLU 3 HB2 0.07 0.05 0.10 -0.04 2.09 2.26 2bp4A11 GLU 3 HB3 0.04 0.05 0.03 -0.04 1.99 2.07 2bp4A11 GLU 3 HG2 0.00 0.07 0.05 -0.04 2.34 2.41 2bp4A11 GLU 3 HG3 -0.00 -0.05 0.06 -0.04 2.34 2.31 2bp4A11 PHE 4 H 0.22 0.18 -0.14 -0.55 8.34 8.04 2bp4A11 PHE 4 HA 0.02 0.08 0.35 -0.75 4.62 4.31 2bp4A11 PHE 4 HB2 0.01 0.03 0.07 -0.04 3.15 3.22 2bp4A11 PHE 4 HB3 0.02 0.04 0.01 -0.04 3.06 3.08 2bp4A11 PHE 4 HD2 0.01 -0.00 -0.11 -0.04 7.28 7.14 2bp4A11 PHE 4 HE2 0.00 0.02 -0.04 -0.04 7.38 7.32 2bp4A11 PHE 4 HZ -0.00 0.02 -0.03 -0.04 7.32 7.27 2bp4A11 ARG 5 H 0.22 0.18 -0.34 -0.55 8.46 7.97 2bp4A11 ARG 5 HA -0.05 0.08 0.38 -0.75 4.34 3.99 2bp4A11 ARG 5 HB2 0.13 0.10 0.11 -0.04 1.90 2.20 2bp4A11 ARG 5 HB3 0.08 0.00 0.02 -0.04 1.80 1.86 2bp4A11 ARG 5 HG2 0.21 0.00 0.02 -0.04 1.67 1.85 2bp4A11 ARG 5 HG3 0.36 -0.04 0.00 -0.04 1.67 1.95 2bp4A11 ARG 5 HD2 0.09 -0.01 0.02 -0.04 3.22 3.28 2bp4A11 ARG 5 HD3 0.11 -0.00 0.02 -0.04 3.22 3.30 2bp4A11 HIS 6 H 0.15 0.50 -0.11 -0.55 8.41 8.41 2bp4A11 HIS 6 HA 0.03 0.05 0.46 -0.75 4.63 4.42 2bp4A11 HIS 6 HB2 0.03 0.00 0.07 -0.04 3.26 3.32 2bp4A11 HIS 6 HB3 0.00 0.04 0.15 -0.04 3.20 3.34 2bp4A11 HIS 6 HD2 -0.07 0.01 -0.11 -0.04 6.97 6.74 2bp4A11 HIS 6 HE1 0.09 0.01 -0.02 -0.04 7.75 7.79 2bp4A11 ASP 7 H 0.05 0.71 0.04 -0.55 8.40 8.64 2bp4A11 ASP 7 HA -0.16 0.02 0.31 -0.75 4.63 4.05 2bp4A11 ASP 7 HB2 -0.09 0.07 0.10 -0.04 2.71 2.75 2bp4A11 ASP 7 HB3 -0.09 -0.02 0.02 -0.04 2.70 2.57 2bp4A11 SER 8 H -0.21 0.42 -0.31 -0.55 8.46 7.81 2bp4A11 SER 8 HA -0.19 0.02 0.44 -0.75 4.49 4.01 2bp4A11 SER 8 HB2 -0.60 0.07 0.14 -0.04 3.95 3.52 2bp4A11 SER 8 HB3 -0.28 0.04 0.20 -0.04 3.93 3.85 2bp4A11 GLY 9 H -0.11 0.63 -0.09 -0.55 8.43 8.31 2bp4A11 GLY 9 HA2 -0.06 0.08 0.34 -0.51 4.01 3.87 2bp4A11 GLY 9 HA3 -0.16 -0.00 0.35 -0.51 4.01 3.69 2bp4A11 TYR 10 H -0.06 0.63 -0.14 -0.55 8.29 8.17 2bp4A11 TYR 10 HA -0.10 0.00 0.40 -0.75 4.56 4.11 2bp4A11 TYR 10 HB2 -0.42 0.14 0.14 -0.04 3.06 2.88 2bp4A11 TYR 10 HB3 -0.28 0.10 0.13 -0.04 2.98 2.90 2bp4A11 TYR 10 HD2 -0.41 0.01 -0.11 -0.04 7.15 6.60 2bp4A11 TYR 10 HE2 -0.21 -0.01 -0.02 -0.04 6.85 6.57 2bp4A11 GLU 11 H -0.01 0.53 -0.15 -0.55 8.60 8.42 2bp4A11 GLU 11 HA 0.03 -0.00 0.35 -0.75 4.29 3.92 2bp4A11 GLU 11 HB2 -0.05 0.19 0.21 -0.04 2.09 2.40 2bp4A11 GLU 11 HB3 -0.03 -0.01 -0.02 -0.04 1.99 1.89 2bp4A11 GLU 11 HG2 0.00 -0.03 0.04 -0.04 2.34 2.30 2bp4A11 GLU 11 HG3 -0.03 -0.02 0.03 -0.04 2.34 2.27 2bp4A11 VAL 12 H -0.09 0.57 -0.14 -0.55 8.24 8.03 2bp4A11 VAL 12 HA -0.07 0.03 0.31 -0.75 4.13 3.65 2bp4A11 VAL 12 HB -0.24 0.09 0.16 -0.04 2.12 2.09 2bp4A11 VAL 12 HG13 -0.24 -0.02 -0.12 -0.04 0.97 0.55 2bp4A11 VAL 12 HG23 -0.11 -0.01 0.01 -0.04 0.95 0.80 2bp4A11 HIS 13 H -0.05 0.48 -0.26 -0.55 8.41 8.03 2bp4A11 HIS 13 HA -0.01 0.05 0.44 -0.75 4.63 4.35 2bp4A11 HIS 13 HB2 -0.00 0.13 0.16 -0.04 3.26 3.51 2bp4A11 HIS 13 HB3 -0.03 -0.07 0.00 -0.04 3.20 3.06 2bp4A11 HIS 13 HD2 -0.04 -0.02 -0.07 -0.04 6.97 6.79 2bp4A11 HIS 13 HE1 -0.02 -0.03 -0.02 -0.04 7.75 7.64 2bp4A11 HIS 14 H 0.18 0.46 -0.11 -0.55 8.41 8.40 2bp4A11 HIS 14 HA -0.05 -0.00 0.26 -0.75 4.63 4.09 2bp4A11 HIS 14 HB2 -0.00 0.07 0.16 -0.04 3.26 3.45 2bp4A11 HIS 14 HB3 -0.01 -0.07 0.04 -0.04 3.20 3.12 2bp4A11 HIS 14 HD2 0.04 -0.03 0.00 -0.04 6.97 6.94 2bp4A11 HIS 14 HE1 -0.78 -0.05 0.01 -0.04 7.75 6.89 2bp4A11 GLN 15 H 0.07 0.50 -0.40 -0.55 8.47 8.09 2bp4A11 GLN 15 HA 0.04 0.02 0.36 -0.75 4.36 4.03 2bp4A11 GLN 15 HB2 0.01 0.12 0.13 -0.04 2.15 2.37 2bp4A11 GLN 15 HB3 0.01 -0.07 0.18 -0.04 2.02 2.11 2bp4A11 GLN 15 HG2 0.05 -0.02 0.03 -0.04 2.40 2.43 2bp4A11 GLN 15 HG3 0.01 -0.08 0.00 -0.04 2.39 2.29 2bp4A11 GLN 15 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.92 2bp4A11 GLN 15 HE22 0.02 -0.04 -0.02 -0.04 7.69 7.62 2bp4A11 LYS 16 H 0.01 0.40 -0.75 -0.55 8.42 7.53 2bp4A11 LYS 16 HA -0.00 0.03 0.16 -0.75 4.32 3.75 2bp4A11 LYS 16 HB2 0.00 0.22 -0.16 -0.04 1.87 1.88 2bp4A11 LYS 16 HB3 -0.00 -0.06 0.05 -0.04 1.79 1.74 2bp4A11 LYS 16 HG2 -0.00 -0.04 -0.02 -0.04 1.46 1.35 2bp4A11 LYS 16 HG3 -0.00 0.10 -0.03 -0.04 1.46 1.48 2bp4A11 LYS 16 HD2 0.00 -0.02 -0.08 -0.04 1.69 1.56 2bp4A11 LYS 16 HD3 0.00 -0.04 -0.05 -0.04 1.68 1.56 2bp4A11 LYS 16 HE2 0.02 0.02 -0.09 -0.04 2.99 2.89 2bp4A11 LYS 16 HE3 0.01 0.33 -0.45 -0.04 2.99 2.84