============================================================================= 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 4.261 5.874 -0.233 -99.200 -91.000 TYR 11 0.840 0.796 -3.120 7.579 -99.200 -91.000 TYR 12 0.840 4.813 -1.629 -0.408 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b45A25 GLY 1 HA2 -0.00 -0.07 0.22 -0.51 4.01 3.66 1b45A25 GLY 1 HA3 0.00 -0.05 0.14 -0.51 4.01 3.60 1b45A25 ARG 2 H -0.01 0.63 0.32 -0.55 8.46 8.85 1b45A25 ARG 2 HA 0.01 0.14 0.51 -0.75 4.34 4.24 1b45A25 ARG 2 HB2 -0.00 -0.05 -0.09 -0.04 1.90 1.72 1b45A25 ARG 2 HB3 0.01 -0.08 0.10 -0.04 1.80 1.78 1b45A25 ARG 2 HG2 0.01 0.05 0.11 -0.04 1.67 1.79 1b45A25 ARG 2 HG3 0.00 0.09 -0.31 -0.04 1.67 1.42 1b45A25 ARG 2 HD2 0.00 0.02 -0.03 -0.04 3.22 3.17 1b45A25 ARG 2 HD3 0.00 -0.04 -0.07 -0.04 3.22 3.07 1b45A25 CYS 3 H 0.02 0.44 0.34 -0.55 8.50 8.75 1b45A25 CYS 3 HA -0.13 0.16 0.56 -0.75 4.58 4.41 1b45A25 CYS 3 HB2 -0.02 0.13 -0.07 -0.04 2.97 2.97 1b45A25 CYS 3 HB3 0.06 -0.00 0.04 -0.04 2.97 3.02 1b45A25 CYS 4 H -0.31 0.24 -0.03 -0.55 8.50 7.85 1b45A25 CYS 4 HA 0.20 -0.03 0.50 -0.75 4.58 4.50 1b45A25 CYS 4 HB2 -0.01 0.03 0.07 -0.04 2.97 3.01 1b45A25 CYS 4 HB3 0.05 0.06 0.15 -0.04 2.97 3.19 1b45A25 HIS 5 H -0.29 0.45 0.14 -0.55 8.41 8.16 1b45A25 HIS 5 HA -0.34 0.20 0.17 -0.75 4.63 3.90 1b45A25 HIS 5 HB2 -0.14 0.04 0.14 -0.04 3.26 3.26 1b45A25 HIS 5 HB3 -0.10 0.20 0.25 -0.04 3.20 3.50 1b45A25 HIS 5 HD2 -0.04 0.10 -0.04 -0.04 6.97 6.95 1b45A25 HIS 5 HE1 -0.01 0.08 -0.07 -0.04 7.75 7.71 1b45A25 PRO 6 HA -0.47 0.20 0.26 -0.51 4.44 3.92 1b45A25 PRO 6 HB2 -0.09 0.02 0.02 -0.04 2.28 2.18 1b45A25 PRO 6 HB3 -0.05 0.11 0.15 -0.04 2.02 2.18 1b45A25 PRO 6 HG2 -0.10 0.07 0.06 -0.04 2.03 2.01 1b45A25 PRO 6 HG3 -0.25 0.07 0.03 -0.04 2.03 1.84 1b45A25 PRO 6 HD2 -0.15 0.14 0.18 -0.04 3.68 3.81 1b45A25 PRO 6 HD3 -0.31 0.15 0.11 -0.04 3.65 3.56 1b45A25 ALA 7 H 0.05 0.07 -0.64 -0.55 8.40 7.33 1b45A25 ALA 7 HA -0.01 0.16 0.59 -0.75 4.34 4.32 1b45A25 ALA 7 HB3 -0.12 0.02 0.04 -0.04 1.41 1.31 1b45A25 CYS 8 H 0.17 0.29 -0.25 -0.55 8.50 8.16 1b45A25 CYS 8 HA 0.17 0.20 0.66 -0.75 4.58 4.86 1b45A25 CYS 8 HB2 0.20 -0.01 0.03 -0.04 2.97 3.15 1b45A25 CYS 8 HB3 0.20 0.03 0.02 -0.04 2.97 3.18 1b45A25 GLY 9 H 0.11 0.29 -0.76 -0.55 8.43 7.52 1b45A25 GLY 9 HA2 0.04 0.11 0.29 -0.51 4.01 3.94 1b45A25 GLY 9 HA3 0.01 -0.02 0.23 -0.51 4.01 3.72 1b45A25 LYS 10 H -0.63 0.18 0.15 -0.55 8.42 7.56 1b45A25 LYS 10 HA -0.07 0.13 0.61 -0.75 4.32 4.23 1b45A25 LYS 10 HB2 -0.13 0.00 -0.02 -0.04 1.87 1.68 1b45A25 LYS 10 HB3 -0.32 0.00 0.12 -0.04 1.79 1.56 1b45A25 LYS 10 HG2 -0.13 -0.01 0.06 -0.04 1.46 1.34 1b45A25 LYS 10 HG3 -0.23 0.03 0.15 -0.04 1.46 1.36 1b45A25 LYS 10 HD2 -0.28 -0.00 0.07 -0.04 1.69 1.43 1b45A25 LYS 10 HD3 -0.01 0.00 0.05 -0.04 1.68 1.68 1b45A25 LYS 10 HE2 -0.05 -0.00 -0.00 -0.04 2.99 2.90 1b45A25 LYS 10 HE3 -0.07 -0.01 0.01 -0.04 2.99 2.87 1b45A25 TYR 11 H 0.01 0.66 0.18 -0.55 8.29 8.58 1b45A25 TYR 11 HA -0.03 0.19 0.79 -0.75 4.56 4.75 1b45A25 TYR 11 HB2 0.05 0.10 0.04 -0.04 3.06 3.21 1b45A25 TYR 11 HB3 0.02 -0.01 0.14 -0.04 2.98 3.09 1b45A25 TYR 11 HD2 0.02 0.07 -0.07 -0.04 7.15 7.13 1b45A25 TYR 11 HE2 0.01 0.02 -0.04 -0.04 6.85 6.80 1b45A25 TYR 12 H 0.03 0.02 -0.30 -0.55 8.29 7.48 1b45A25 TYR 12 HA 0.02 0.13 0.64 -0.75 4.56 4.60 1b45A25 TYR 12 HB2 -0.03 -0.10 -0.30 -0.04 3.06 2.59 1b45A25 TYR 12 HB3 0.01 0.04 -0.08 -0.04 2.98 2.91 1b45A25 TYR 12 HD2 -0.01 -0.05 -0.35 -0.04 7.15 6.71 1b45A25 TYR 12 HE2 -0.01 0.18 -0.04 -0.04 6.85 6.93 1b45A25 SER 13 H 0.11 0.73 0.39 -0.55 8.46 9.14 1b45A25 SER 13 HA -0.04 0.17 -0.03 -0.75 4.49 3.84 1b45A25 SER 13 HB2 0.03 -0.01 0.08 -0.04 3.95 4.00 1b45A25 SER 13 HB3 0.01 0.03 0.14 -0.04 3.93 4.06 1b45A25 CYS 14 H 0.13 0.04 -0.39 -0.55 8.50 7.73 1b45A25 CYS 14 HA 0.02 0.22 0.59 -0.75 4.58 4.66 1b45A25 CYS 14 HB2 0.29 -0.07 -0.00 -0.04 2.97 3.15 1b45A25 CYS 14 HB3 0.12 0.04 0.02 -0.04 2.97 3.11