============================================================================= 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 3.661 6.061 0.235 -99.200 -91.000 TYR 11 0.840 -0.515 -0.385 7.425 -99.200 -91.000 TYR 12 0.840 5.427 -1.737 -1.343 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b45A11 GLY 1 HA2 -0.01 -0.06 0.15 -0.51 4.01 3.58 1b45A11 GLY 1 HA3 -0.01 -0.06 0.21 -0.51 4.01 3.64 1b45A11 ARG 2 H -0.01 0.59 0.29 -0.55 8.46 8.77 1b45A11 ARG 2 HA -0.02 0.11 0.46 -0.75 4.34 4.14 1b45A11 ARG 2 HB2 -0.05 0.21 0.13 -0.04 1.90 2.15 1b45A11 ARG 2 HB3 -0.03 0.09 0.07 -0.04 1.80 1.89 1b45A11 ARG 2 HG2 -0.02 -0.06 -0.17 -0.04 1.67 1.37 1b45A11 ARG 2 HG3 -0.03 -0.07 -0.18 -0.04 1.67 1.36 1b45A11 ARG 2 HD2 -0.03 0.03 -0.04 -0.04 3.22 3.14 1b45A11 ARG 2 HD3 -0.02 -0.04 -0.06 -0.04 3.22 3.06 1b45A11 CYS 3 H -0.04 0.35 0.19 -0.55 8.50 8.44 1b45A11 CYS 3 HA -0.10 0.13 0.81 -0.75 4.58 4.67 1b45A11 CYS 3 HB2 -0.00 0.05 -0.07 -0.04 2.97 2.90 1b45A11 CYS 3 HB3 0.02 0.21 0.07 -0.04 2.97 3.23 1b45A11 CYS 4 H -0.23 0.23 -0.12 -0.55 8.50 7.84 1b45A11 CYS 4 HA -0.12 0.06 0.73 -0.75 4.58 4.49 1b45A11 CYS 4 HB2 -0.12 0.10 -0.37 -0.04 2.97 2.53 1b45A11 CYS 4 HB3 -0.04 0.03 0.04 -0.04 2.97 2.96 1b45A11 HIS 5 H 0.04 0.69 0.18 -0.55 8.41 8.79 1b45A11 HIS 5 HA 0.16 0.16 0.17 -0.75 4.63 4.37 1b45A11 HIS 5 HB2 0.06 -0.00 0.13 -0.04 3.26 3.40 1b45A11 HIS 5 HB3 0.06 0.17 0.23 -0.04 3.20 3.62 1b45A11 HIS 5 HD2 0.06 -0.23 -0.24 -0.04 6.97 6.52 1b45A11 HIS 5 HE1 0.04 0.08 -0.06 -0.04 7.75 7.77 1b45A11 PRO 6 HA -0.45 0.12 0.21 -0.51 4.44 3.81 1b45A11 PRO 6 HB2 -0.04 0.05 0.04 -0.04 2.28 2.28 1b45A11 PRO 6 HB3 -0.18 0.08 0.11 -0.04 2.02 1.99 1b45A11 PRO 6 HG2 0.00 0.09 0.07 -0.04 2.03 2.15 1b45A11 PRO 6 HG3 -0.02 0.07 0.04 -0.04 2.03 2.08 1b45A11 PRO 6 HD2 0.10 0.14 0.21 -0.04 3.68 4.09 1b45A11 PRO 6 HD3 0.15 0.17 0.15 -0.04 3.65 4.08 1b45A11 ALA 7 H 0.21 0.12 -0.35 -0.55 8.40 7.83 1b45A11 ALA 7 HA 0.04 0.12 0.33 -0.75 4.34 4.08 1b45A11 ALA 7 HB3 0.12 0.02 0.02 -0.04 1.41 1.53 1b45A11 CYS 8 H 0.12 0.29 -0.55 -0.55 8.50 7.81 1b45A11 CYS 8 HA 0.18 0.12 0.44 -0.75 4.58 4.55 1b45A11 CYS 8 HB2 0.20 0.04 -0.19 -0.04 2.97 2.98 1b45A11 CYS 8 HB3 0.14 0.02 -0.43 -0.04 2.97 2.67 1b45A11 GLY 9 H -0.07 0.41 -0.23 -0.55 8.43 7.99 1b45A11 GLY 9 HA2 -0.13 0.11 0.37 -0.51 4.01 3.85 1b45A11 GLY 9 HA3 -0.12 0.06 0.22 -0.51 4.01 3.66 1b45A11 LYS 10 H -0.48 0.31 0.34 -0.55 8.42 8.04 1b45A11 LYS 10 HA -0.16 0.16 0.59 -0.75 4.32 4.15 1b45A11 LYS 10 HB2 -0.80 0.04 0.07 -0.04 1.87 1.14 1b45A11 LYS 10 HB3 -0.25 0.02 0.17 -0.04 1.79 1.69 1b45A11 LYS 10 HG2 -0.14 0.02 0.00 -0.04 1.46 1.30 1b45A11 LYS 10 HG3 -0.23 -0.05 0.05 -0.04 1.46 1.18 1b45A11 LYS 10 HD2 -0.10 0.01 0.03 -0.04 1.69 1.59 1b45A11 LYS 10 HD3 -0.09 -0.01 0.01 -0.04 1.68 1.55 1b45A11 LYS 10 HE2 -0.13 -0.00 0.02 -0.04 2.99 2.84 1b45A11 LYS 10 HE3 -0.20 0.02 0.02 -0.04 2.99 2.79 1b45A11 TYR 11 H -0.27 0.36 -0.45 -0.55 8.29 7.38 1b45A11 TYR 11 HA 0.02 0.20 0.70 -0.75 4.56 4.73 1b45A11 TYR 11 HB2 0.02 -0.02 0.00 -0.04 3.06 3.02 1b45A11 TYR 11 HB3 0.01 -0.01 0.10 -0.04 2.98 3.03 1b45A11 TYR 11 HD2 0.02 0.07 -0.01 -0.04 7.15 7.18 1b45A11 TYR 11 HE2 0.01 0.00 -0.02 -0.04 6.85 6.80 1b45A11 TYR 12 H 0.11 0.21 -0.57 -0.55 8.29 7.48 1b45A11 TYR 12 HA -0.04 0.02 0.27 -0.75 4.56 4.06 1b45A11 TYR 12 HB2 -0.04 -0.00 -0.03 -0.04 3.06 2.94 1b45A11 TYR 12 HB3 -0.04 0.07 0.12 -0.04 2.98 3.09 1b45A11 TYR 12 HD2 -0.04 0.02 -0.03 -0.04 7.15 7.06 1b45A11 TYR 12 HE2 -0.01 -0.06 -0.19 -0.04 6.85 6.55 1b45A11 SER 13 H -0.13 0.81 0.35 -0.55 8.46 8.95 1b45A11 SER 13 HA -0.11 0.13 0.74 -0.75 4.49 4.50 1b45A11 SER 13 HB2 -0.04 -0.02 0.21 -0.04 3.95 4.06 1b45A11 SER 13 HB3 -0.00 0.06 -0.12 -0.04 3.93 3.82 1b45A11 CYS 14 H -0.51 0.18 -0.16 -0.55 8.50 7.46 1b45A11 CYS 14 HA -0.18 0.16 0.46 -0.75 4.58 4.26 1b45A11 CYS 14 HB2 -0.37 0.03 0.03 -0.04 2.97 2.62 1b45A11 CYS 14 HB3 -0.18 0.03 0.04 -0.04 2.97 2.82