============================================================================= 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 3.430 3.385 -6.050 -99.200 -91.000 HIS 6 0.900 -5.666 -2.663 -3.533 -99.200 -91.000 TYR 10 0.840 -2.838 -6.252 1.633 -99.200 -91.000 HIS 13 0.900 -4.707 -1.891 7.711 -99.200 -91.000 HIS 14 0.900 -2.989 -5.822 5.869 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bp4A19 ASP 1 HA 0.04 0.00 0.23 -0.75 4.63 4.15 2bp4A19 ASP 1 HB2 0.03 0.02 0.00 -0.04 2.71 2.72 2bp4A19 ASP 1 HB3 0.01 0.05 0.07 -0.04 2.70 2.79 2bp4A19 ALA 2 H 0.05 0.29 0.13 -0.55 8.40 8.32 2bp4A19 ALA 2 HA 0.08 0.07 0.38 -0.75 4.34 4.11 2bp4A19 ALA 2 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 2bp4A19 GLU 3 H 0.08 0.19 -0.28 -0.55 8.60 8.05 2bp4A19 GLU 3 HA 0.11 0.08 0.30 -0.75 4.29 4.04 2bp4A19 GLU 3 HB2 0.08 0.03 0.02 -0.04 2.09 2.18 2bp4A19 GLU 3 HB3 0.05 0.04 0.02 -0.04 1.99 2.07 2bp4A19 GLU 3 HG2 0.04 0.05 0.02 -0.04 2.34 2.41 2bp4A19 GLU 3 HG3 0.06 -0.04 0.02 -0.04 2.34 2.33 2bp4A19 PHE 4 H 0.22 0.23 -0.26 -0.55 8.34 7.98 2bp4A19 PHE 4 HA 0.01 0.07 0.44 -0.75 4.62 4.38 2bp4A19 PHE 4 HB2 0.01 -0.01 0.10 -0.04 3.15 3.21 2bp4A19 PHE 4 HB3 0.02 0.23 0.16 -0.04 3.06 3.43 2bp4A19 PHE 4 HD2 0.01 0.01 -0.06 -0.04 7.28 7.20 2bp4A19 PHE 4 HE2 0.01 0.01 -0.04 -0.04 7.38 7.32 2bp4A19 PHE 4 HZ 0.01 0.02 -0.03 -0.04 7.32 7.28 2bp4A19 ARG 5 H 0.21 0.36 -0.14 -0.55 8.46 8.33 2bp4A19 ARG 5 HA -0.10 0.05 0.38 -0.75 4.34 3.92 2bp4A19 ARG 5 HB2 0.10 0.08 0.13 -0.04 1.90 2.17 2bp4A19 ARG 5 HB3 0.06 -0.01 0.03 -0.04 1.80 1.84 2bp4A19 ARG 5 HG2 0.24 -0.01 0.01 -0.04 1.67 1.87 2bp4A19 ARG 5 HG3 0.25 0.11 0.04 -0.04 1.67 2.03 2bp4A19 ARG 5 HD2 0.08 0.00 -0.00 -0.04 3.22 3.25 2bp4A19 ARG 5 HD3 0.10 0.00 -0.02 -0.04 3.22 3.26 2bp4A19 HIS 6 H 0.13 0.54 -0.19 -0.55 8.41 8.34 2bp4A19 HIS 6 HA -0.01 0.04 0.46 -0.75 4.63 4.37 2bp4A19 HIS 6 HB2 0.00 0.03 0.09 -0.04 3.26 3.35 2bp4A19 HIS 6 HB3 -0.01 0.06 0.16 -0.04 3.20 3.36 2bp4A19 HIS 6 HD2 0.04 -0.04 0.08 -0.04 6.97 7.01 2bp4A19 HIS 6 HE1 -0.02 0.00 -0.02 -0.04 7.75 7.66 2bp4A19 ASP 7 H -0.06 0.60 -0.05 -0.55 8.40 8.35 2bp4A19 ASP 7 HA -0.24 0.02 0.35 -0.75 4.63 4.02 2bp4A19 ASP 7 HB2 -0.11 0.05 0.15 -0.04 2.71 2.75 2bp4A19 ASP 7 HB3 -0.15 0.06 0.15 -0.04 2.70 2.72 2bp4A19 SER 8 H -0.26 0.63 -0.14 -0.55 8.46 8.15 2bp4A19 SER 8 HA -0.17 0.02 0.41 -0.75 4.49 3.99 2bp4A19 SER 8 HB2 -0.68 0.05 0.12 -0.04 3.95 3.40 2bp4A19 SER 8 HB3 -0.27 0.06 0.15 -0.04 3.93 3.83 2bp4A19 GLY 9 H -0.05 0.60 -0.17 -0.55 8.43 8.27 2bp4A19 GLY 9 HA2 0.02 0.08 0.33 -0.51 4.01 3.93 2bp4A19 GLY 9 HA3 -0.02 -0.01 0.34 -0.51 4.01 3.81 2bp4A19 TYR 10 H 0.07 0.61 -0.16 -0.55 8.29 8.26 2bp4A19 TYR 10 HA -0.21 -0.00 0.42 -0.75 4.56 4.01 2bp4A19 TYR 10 HB2 -0.23 0.08 0.14 -0.04 3.06 3.01 2bp4A19 TYR 10 HB3 -0.18 0.14 0.17 -0.04 2.98 3.07 2bp4A19 TYR 10 HD2 -0.09 0.02 -0.10 -0.04 7.15 6.94 2bp4A19 TYR 10 HE2 0.09 -0.01 -0.02 -0.04 6.85 6.87 2bp4A19 GLU 11 H 0.03 0.54 -0.17 -0.55 8.60 8.46 2bp4A19 GLU 11 HA 0.03 0.06 0.23 -0.75 4.29 3.85 2bp4A19 GLU 11 HB2 -0.01 0.11 0.14 -0.04 2.09 2.28 2bp4A19 GLU 11 HB3 0.01 -0.04 -0.04 -0.04 1.99 1.88 2bp4A19 GLU 11 HG2 0.11 0.01 0.02 -0.04 2.34 2.44 2bp4A19 GLU 11 HG3 0.02 -0.06 -0.01 -0.04 2.34 2.25 2bp4A19 VAL 12 H -0.03 0.53 -0.20 -0.55 8.24 7.98 2bp4A19 VAL 12 HA -0.01 0.02 0.49 -0.75 4.13 3.87 2bp4A19 VAL 12 HB -0.02 0.10 0.15 -0.04 2.12 2.30 2bp4A19 VAL 12 HG13 -0.00 -0.02 -0.10 -0.04 0.97 0.80 2bp4A19 VAL 12 HG23 -0.03 -0.02 -0.00 -0.04 0.95 0.86 2bp4A19 HIS 13 H -0.03 0.50 -0.17 -0.55 8.41 8.16 2bp4A19 HIS 13 HA -0.05 0.01 0.52 -0.75 4.63 4.35 2bp4A19 HIS 13 HB2 -0.14 -0.00 0.14 -0.04 3.26 3.22 2bp4A19 HIS 13 HB3 -0.49 0.10 0.19 -0.04 3.20 2.97 2bp4A19 HIS 13 HD2 0.01 0.01 0.12 -0.04 6.97 7.07 2bp4A19 HIS 13 HE1 0.07 -0.04 -0.01 -0.04 7.75 7.73 2bp4A19 HIS 14 H -0.25 0.64 -0.09 -0.55 8.41 8.16 2bp4A19 HIS 14 HA -0.24 0.12 0.68 -0.75 4.63 4.43 2bp4A19 HIS 14 HB2 -0.27 0.01 0.13 -0.04 3.26 3.09 2bp4A19 HIS 14 HB3 -0.21 -0.06 0.13 -0.04 3.20 3.01 2bp4A19 HIS 14 HD2 -0.98 0.05 -0.40 -0.04 6.97 5.60 2bp4A19 HIS 14 HE1 -0.46 -0.05 -0.00 -0.04 7.75 7.19 2bp4A19 GLN 15 H 0.02 0.29 -0.75 -0.55 8.47 7.47 2bp4A19 GLN 15 HA 0.01 0.14 0.42 -0.75 4.36 4.17 2bp4A19 GLN 15 HB2 0.01 -0.12 0.03 -0.04 2.15 2.03 2bp4A19 GLN 15 HB3 0.01 0.13 0.15 -0.04 2.02 2.26 2bp4A19 GLN 15 HG2 0.02 0.14 0.07 -0.04 2.40 2.60 2bp4A19 GLN 15 HG3 0.01 -0.10 -0.03 -0.04 2.39 2.22 2bp4A19 GLN 15 HE21 0.03 0.62 0.19 -0.04 6.97 7.76 2bp4A19 GLN 15 HE22 0.02 -0.15 0.05 -0.04 7.69 7.57 2bp4A19 LYS 16 H 0.01 0.29 0.10 -0.55 8.42 8.26 2bp4A19 LYS 16 HA -0.00 0.14 0.55 -0.75 4.32 4.25 2bp4A19 LYS 16 HB2 -0.01 -0.06 0.02 -0.04 1.87 1.78 2bp4A19 LYS 16 HB3 -0.01 0.18 -0.37 -0.04 1.79 1.55 2bp4A19 LYS 16 HG2 0.02 0.04 0.05 -0.04 1.46 1.53 2bp4A19 LYS 16 HG3 0.01 -0.08 0.03 -0.04 1.46 1.38 2bp4A19 LYS 16 HD2 0.01 -0.09 -0.01 -0.04 1.69 1.55 2bp4A19 LYS 16 HD3 0.01 0.12 -0.05 -0.04 1.68 1.72 2bp4A19 LYS 16 HE2 0.04 -0.08 0.01 -0.04 2.99 2.91 2bp4A19 LYS 16 HE3 0.06 -0.07 0.01 -0.04 2.99 2.95