============================================================================= 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 4.081 6.739 -1.988 -99.200 -91.000 TYR 11 0.840 -2.127 -2.587 6.724 -99.200 -91.000 TYR 12 0.840 4.267 -1.719 -2.463 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b45A21 GLY 1 HA2 -0.03 -0.06 0.20 -0.51 4.01 3.61 1b45A21 GLY 1 HA3 -0.04 -0.05 0.13 -0.51 4.01 3.55 1b45A21 ARG 2 H -0.06 0.64 0.30 -0.55 8.46 8.79 1b45A21 ARG 2 HA -0.06 0.13 0.43 -0.75 4.34 4.08 1b45A21 ARG 2 HB2 -0.10 -0.07 -0.16 -0.04 1.90 1.53 1b45A21 ARG 2 HB3 -0.13 -0.07 -0.06 -0.04 1.80 1.51 1b45A21 ARG 2 HG2 -0.05 0.13 0.04 -0.04 1.67 1.75 1b45A21 ARG 2 HG3 -0.05 -0.03 -0.36 -0.04 1.67 1.18 1b45A21 ARG 2 HD2 -0.08 0.21 -0.04 -0.04 3.22 3.27 1b45A21 ARG 2 HD3 -0.05 -0.02 -0.03 -0.04 3.22 3.08 1b45A21 CYS 3 H -0.13 0.26 0.21 -0.55 8.50 8.29 1b45A21 CYS 3 HA -0.15 0.14 0.92 -0.75 4.58 4.73 1b45A21 CYS 3 HB2 -0.03 0.05 -0.01 -0.04 2.97 2.94 1b45A21 CYS 3 HB3 -0.02 0.22 0.18 -0.04 2.97 3.31 1b45A21 CYS 4 H -0.41 0.21 0.08 -0.55 8.50 7.83 1b45A21 CYS 4 HA -0.46 0.11 0.82 -0.75 4.58 4.30 1b45A21 CYS 4 HB2 -0.25 0.02 0.10 -0.04 2.97 2.79 1b45A21 CYS 4 HB3 -0.07 0.06 0.18 -0.04 2.97 3.09 1b45A21 HIS 5 H 0.08 0.31 0.03 -0.55 8.41 8.28 1b45A21 HIS 5 HA 0.14 0.31 0.92 -0.75 4.63 5.24 1b45A21 HIS 5 HB2 0.07 -0.10 0.03 -0.04 3.26 3.23 1b45A21 HIS 5 HB3 0.06 0.06 0.08 -0.04 3.20 3.37 1b45A21 HIS 5 HD2 0.03 0.01 -0.01 -0.04 6.97 6.96 1b45A21 HIS 5 HE1 0.02 0.04 -0.03 -0.04 7.75 7.74 1b45A21 PRO 6 HA 0.09 0.28 0.33 -0.51 4.44 4.63 1b45A21 PRO 6 HB2 0.00 0.04 0.07 -0.04 2.28 2.35 1b45A21 PRO 6 HB3 -0.05 0.05 0.06 -0.04 2.02 2.04 1b45A21 PRO 6 HG2 0.04 0.03 -0.04 -0.04 2.03 2.03 1b45A21 PRO 6 HG3 0.01 0.07 0.04 -0.04 2.03 2.10 1b45A21 PRO 6 HD2 0.15 0.10 0.21 -0.04 3.68 4.09 1b45A21 PRO 6 HD3 0.12 0.20 0.11 -0.04 3.65 4.03 1b45A21 ALA 7 H 0.17 -0.03 -0.79 -0.55 8.40 7.20 1b45A21 ALA 7 HA 0.06 0.11 0.53 -0.75 4.34 4.29 1b45A21 ALA 7 HB3 0.10 0.00 -0.01 -0.04 1.41 1.46 1b45A21 CYS 8 H 0.17 0.41 -0.22 -0.55 8.50 8.31 1b45A21 CYS 8 HA 0.12 0.13 0.78 -0.75 4.58 4.85 1b45A21 CYS 8 HB2 0.17 0.03 0.07 -0.04 2.97 3.20 1b45A21 CYS 8 HB3 0.16 0.03 -0.34 -0.04 2.97 2.78 1b45A21 GLY 9 H 0.07 0.30 -0.04 -0.55 8.43 8.22 1b45A21 GLY 9 HA2 0.04 0.11 0.58 -0.51 4.01 4.23 1b45A21 GLY 9 HA3 0.03 0.03 0.26 -0.51 4.01 3.82 1b45A21 LYS 10 H 0.06 0.47 0.02 -0.55 8.42 8.42 1b45A21 LYS 10 HA -0.11 0.15 0.55 -0.75 4.32 4.16 1b45A21 LYS 10 HB2 -0.07 -0.00 0.03 -0.04 1.87 1.79 1b45A21 LYS 10 HB3 -0.52 0.01 0.06 -0.04 1.79 1.30 1b45A21 LYS 10 HG2 -0.04 -0.05 -0.19 -0.04 1.46 1.14 1b45A21 LYS 10 HG3 -0.08 0.01 -0.01 -0.04 1.46 1.34 1b45A21 LYS 10 HD2 -0.14 -0.02 0.05 -0.04 1.69 1.54 1b45A21 LYS 10 HD3 -0.08 0.17 0.13 -0.04 1.68 1.86 1b45A21 LYS 10 HE2 -0.05 0.00 0.01 -0.04 2.99 2.92 1b45A21 LYS 10 HE3 -0.03 0.00 -0.05 -0.04 2.99 2.87 1b45A21 TYR 11 H -0.23 0.22 0.03 -0.55 8.29 7.75 1b45A21 TYR 11 HA 0.01 0.08 0.18 -0.75 4.56 4.07 1b45A21 TYR 11 HB2 0.01 0.13 0.08 -0.04 3.06 3.25 1b45A21 TYR 11 HB3 -0.01 -0.01 0.13 -0.04 2.98 3.06 1b45A21 TYR 11 HD2 0.01 0.06 -0.12 -0.04 7.15 7.05 1b45A21 TYR 11 HE2 0.01 0.01 -0.04 -0.04 6.85 6.79 1b45A21 TYR 12 H 0.15 0.05 -0.46 -0.55 8.29 7.47 1b45A21 TYR 12 HA 0.03 0.10 0.66 -0.75 4.56 4.59 1b45A21 TYR 12 HB2 0.01 0.36 0.05 -0.04 3.06 3.44 1b45A21 TYR 12 HB3 -0.00 -0.05 0.05 -0.04 2.98 2.94 1b45A21 TYR 12 HD2 0.01 0.04 -0.23 -0.04 7.15 6.93 1b45A21 TYR 12 HE2 -0.00 0.04 -0.22 -0.04 6.85 6.62 1b45A21 SER 13 H -0.47 0.69 0.42 -0.55 8.46 8.55 1b45A21 SER 13 HA -0.09 0.17 0.67 -0.75 4.49 4.49 1b45A21 SER 13 HB2 -0.07 0.01 0.15 -0.04 3.95 4.00 1b45A21 SER 13 HB3 -0.01 0.01 -0.08 -0.04 3.93 3.82 1b45A21 CYS 14 H -0.96 0.16 -0.01 -0.55 8.50 7.15 1b45A21 CYS 14 HA -0.15 0.24 0.60 -0.75 4.58 4.52 1b45A21 CYS 14 HB2 -0.38 -0.00 0.07 -0.04 2.97 2.62 1b45A21 CYS 14 HB3 -0.12 0.04 0.02 -0.04 2.97 2.87