============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 5 0.900 4.929 5.892 0.259 -99.200 -91.000 TYR 11 0.840 -2.747 0.447 6.472 -99.200 -91.000 TYR 12 0.840 4.940 -1.405 -1.450 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b45A34 GLY 1 HA2 0.03 -0.05 0.19 -0.51 4.01 3.67 1b45A34 GLY 1 HA3 -0.04 -0.09 0.21 -0.51 4.01 3.58 1b45A34 ARG 2 H -0.03 0.28 0.16 -0.55 8.46 8.32 1b45A34 ARG 2 HA 0.01 0.17 0.86 -0.75 4.34 4.62 1b45A34 ARG 2 HB2 -0.01 -0.00 -0.02 -0.04 1.90 1.83 1b45A34 ARG 2 HB3 -0.02 -0.05 0.08 -0.04 1.80 1.76 1b45A34 ARG 2 HG2 -0.01 -0.05 -0.04 -0.04 1.67 1.53 1b45A34 ARG 2 HG3 -0.01 -0.06 -0.17 -0.04 1.67 1.39 1b45A34 ARG 2 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.11 1b45A34 ARG 2 HD3 -0.01 0.10 0.10 -0.04 3.22 3.37 1b45A34 CYS 3 H 0.03 0.67 0.34 -0.55 8.50 8.98 1b45A34 CYS 3 HA -0.07 0.04 0.20 -0.75 4.58 4.00 1b45A34 CYS 3 HB2 -0.02 0.16 0.13 -0.04 2.97 3.21 1b45A34 CYS 3 HB3 0.08 0.16 -0.08 -0.04 2.97 3.09 1b45A34 CYS 4 H -0.18 0.18 0.07 -0.55 8.50 8.02 1b45A34 CYS 4 HA 0.22 0.11 0.76 -0.75 4.58 4.92 1b45A34 CYS 4 HB2 0.02 -0.00 -0.29 -0.04 2.97 2.65 1b45A34 CYS 4 HB3 0.02 0.02 0.04 -0.04 2.97 3.01 1b45A34 HIS 5 H 0.03 0.41 0.13 -0.55 8.41 8.44 1b45A34 HIS 5 HA -0.10 0.26 0.52 -0.75 4.63 4.56 1b45A34 HIS 5 HB2 -0.08 0.03 0.13 -0.04 3.26 3.29 1b45A34 HIS 5 HB3 -0.02 0.15 0.04 -0.04 3.20 3.32 1b45A34 HIS 5 HD2 -0.00 0.07 -0.05 -0.04 6.97 6.95 1b45A34 HIS 5 HE1 0.01 0.10 -0.15 -0.04 7.75 7.66 1b45A34 PRO 6 HA -1.26 0.14 0.24 -0.51 4.44 3.04 1b45A34 PRO 6 HB2 -0.22 0.06 0.07 -0.04 2.28 2.15 1b45A34 PRO 6 HB3 -0.55 0.09 0.09 -0.04 2.02 1.60 1b45A34 PRO 6 HG2 -0.17 0.04 0.04 -0.04 2.03 1.90 1b45A34 PRO 6 HG3 -0.15 0.10 0.06 -0.04 2.03 1.99 1b45A34 PRO 6 HD2 -0.13 0.12 0.23 -0.04 3.68 3.86 1b45A34 PRO 6 HD3 -0.30 0.22 0.14 -0.04 3.65 3.66 1b45A34 ALA 7 H -0.08 0.10 -0.45 -0.55 8.40 7.43 1b45A34 ALA 7 HA -0.06 0.14 0.46 -0.75 4.34 4.12 1b45A34 ALA 7 HB3 -0.24 0.02 0.03 -0.04 1.41 1.18 1b45A34 CYS 8 H 0.17 0.26 -0.41 -0.55 8.50 7.97 1b45A34 CYS 8 HA 0.16 0.16 0.58 -0.75 4.58 4.73 1b45A34 CYS 8 HB2 0.14 0.10 -0.08 -0.04 2.97 3.10 1b45A34 CYS 8 HB3 0.20 -0.00 -0.34 -0.04 2.97 2.78 1b45A34 GLY 9 H 0.03 0.39 -0.43 -0.55 8.43 7.88 1b45A34 GLY 9 HA2 0.03 0.12 0.35 -0.51 4.01 4.00 1b45A34 GLY 9 HA3 0.01 0.03 0.13 -0.51 4.01 3.67 1b45A34 LYS 10 H -0.13 0.24 0.26 -0.55 8.42 8.24 1b45A34 LYS 10 HA -0.04 0.18 0.66 -0.75 4.32 4.35 1b45A34 LYS 10 HB2 -0.40 0.02 0.08 -0.04 1.87 1.54 1b45A34 LYS 10 HB3 -0.19 0.03 0.18 -0.04 1.79 1.77 1b45A34 LYS 10 HG2 -0.06 0.03 -0.03 -0.04 1.46 1.36 1b45A34 LYS 10 HG3 -0.09 -0.07 -0.01 -0.04 1.46 1.25 1b45A34 LYS 10 HD2 -0.06 -0.01 0.00 -0.04 1.69 1.57 1b45A34 LYS 10 HD3 -0.13 0.01 0.02 -0.04 1.68 1.54 1b45A34 LYS 10 HE2 -0.11 0.02 0.03 -0.04 2.99 2.90 1b45A34 LYS 10 HE3 -0.06 0.00 0.02 -0.04 2.99 2.91 1b45A34 TYR 11 H 0.05 0.38 -0.39 -0.55 8.29 7.78 1b45A34 TYR 11 HA 0.03 0.25 0.61 -0.75 4.56 4.70 1b45A34 TYR 11 HB2 0.04 0.00 -0.02 -0.04 3.06 3.04 1b45A34 TYR 11 HB3 0.02 0.06 0.02 -0.04 2.98 3.05 1b45A34 TYR 11 HD2 0.02 0.08 0.01 -0.04 7.15 7.22 1b45A34 TYR 11 HE2 0.01 -0.03 -0.02 -0.04 6.85 6.77 1b45A34 TYR 12 H 0.19 0.24 -0.51 -0.55 8.29 7.66 1b45A34 TYR 12 HA 0.03 0.01 0.36 -0.75 4.56 4.21 1b45A34 TYR 12 HB2 0.06 -0.17 -0.19 -0.04 3.06 2.72 1b45A34 TYR 12 HB3 0.02 0.28 0.05 -0.04 2.98 3.30 1b45A34 TYR 12 HD2 0.02 0.04 -0.13 -0.04 7.15 7.04 1b45A34 TYR 12 HE2 0.03 0.06 -0.20 -0.04 6.85 6.70 1b45A34 SER 13 H 0.05 0.66 0.19 -0.55 8.46 8.82 1b45A34 SER 13 HA -0.15 0.16 0.70 -0.75 4.49 4.44 1b45A34 SER 13 HB2 -0.01 -0.11 0.23 -0.04 3.95 4.01 1b45A34 SER 13 HB3 -0.04 -0.05 0.19 -0.04 3.93 4.00 1b45A34 CYS 14 H -0.76 0.10 -0.30 -0.55 8.50 7.00 1b45A34 CYS 14 HA -0.13 0.22 0.46 -0.75 4.58 4.37 1b45A34 CYS 14 HB2 0.16 -0.08 0.01 -0.04 2.97 3.02 1b45A34 CYS 14 HB3 0.03 0.02 0.06 -0.04 2.97 3.04