============================================================================= 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 6.369 6.779 0.003 -99.200 -91.000 TYR 11 0.840 -2.758 0.236 5.900 -99.200 -91.000 TYR 12 0.840 5.188 -1.266 -1.430 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b45A29 GLY 1 HA2 -0.03 -0.06 0.25 -0.51 4.01 3.66 1b45A29 GLY 1 HA3 -0.06 -0.07 0.15 -0.51 4.01 3.53 1b45A29 ARG 2 H -0.01 0.63 0.31 -0.55 8.46 8.84 1b45A29 ARG 2 HA 0.06 0.11 0.59 -0.75 4.34 4.35 1b45A29 ARG 2 HB2 0.00 -0.07 -0.07 -0.04 1.90 1.72 1b45A29 ARG 2 HB3 0.01 0.05 0.18 -0.04 1.80 2.00 1b45A29 ARG 2 HG2 0.02 0.06 0.07 -0.04 1.67 1.78 1b45A29 ARG 2 HG3 0.01 0.00 -0.32 -0.04 1.67 1.32 1b45A29 ARG 2 HD2 -0.01 0.03 0.04 -0.04 3.22 3.23 1b45A29 ARG 2 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 1b45A29 CYS 3 H 0.09 0.74 0.32 -0.55 8.50 9.09 1b45A29 CYS 3 HA 0.08 0.18 0.77 -0.75 4.58 4.85 1b45A29 CYS 3 HB2 0.15 0.04 -0.14 -0.04 2.97 2.98 1b45A29 CYS 3 HB3 0.23 -0.07 -0.44 -0.04 2.97 2.65 1b45A29 CYS 4 H 0.18 0.18 0.00 -0.55 8.50 8.31 1b45A29 CYS 4 HA -0.08 0.03 0.53 -0.75 4.58 4.30 1b45A29 CYS 4 HB2 -0.01 0.07 -0.41 -0.04 2.97 2.58 1b45A29 CYS 4 HB3 0.05 0.01 -0.03 -0.04 2.97 2.97 1b45A29 HIS 5 H 0.42 0.45 0.09 -0.55 8.41 8.83 1b45A29 HIS 5 HA 0.13 0.25 0.79 -0.75 4.63 5.04 1b45A29 HIS 5 HB2 0.06 0.10 -0.05 -0.04 3.26 3.33 1b45A29 HIS 5 HB3 0.09 -0.08 -0.01 -0.04 3.20 3.16 1b45A29 HIS 5 HD2 0.04 0.12 -0.24 -0.04 6.97 6.85 1b45A29 HIS 5 HE1 0.01 0.02 0.01 -0.04 7.75 7.74 1b45A29 PRO 6 HA -0.73 0.09 0.10 -0.51 4.44 3.39 1b45A29 PRO 6 HB2 -0.30 0.02 -0.00 -0.04 2.28 1.95 1b45A29 PRO 6 HB3 -0.31 0.05 0.08 -0.04 2.02 1.80 1b45A29 PRO 6 HG2 -0.14 0.05 0.06 -0.04 2.03 1.96 1b45A29 PRO 6 HG3 -0.13 0.07 0.02 -0.04 2.03 1.95 1b45A29 PRO 6 HD2 -0.41 0.11 0.18 -0.04 3.68 3.52 1b45A29 PRO 6 HD3 -0.03 0.19 0.15 -0.04 3.65 3.92 1b45A29 ALA 7 H -0.77 0.09 -0.37 -0.55 8.40 6.79 1b45A29 ALA 7 HA -0.11 0.18 0.81 -0.75 4.34 4.46 1b45A29 ALA 7 HB3 0.04 -0.00 0.10 -0.04 1.41 1.51 1b45A29 CYS 8 H -0.08 0.83 -0.25 -0.55 8.50 8.46 1b45A29 CYS 8 HA 0.11 0.09 0.34 -0.75 4.58 4.37 1b45A29 CYS 8 HB2 0.26 0.00 -0.06 -0.04 2.97 3.13 1b45A29 CYS 8 HB3 0.25 -0.03 -0.08 -0.04 2.97 3.07 1b45A29 GLY 9 H 0.08 0.32 0.21 -0.55 8.43 8.49 1b45A29 GLY 9 HA2 0.03 0.22 0.62 -0.51 4.01 4.36 1b45A29 GLY 9 HA3 -0.00 0.08 0.36 -0.51 4.01 3.94 1b45A29 LYS 10 H -0.02 0.26 0.06 -0.55 8.42 8.16 1b45A29 LYS 10 HA -0.13 0.10 0.41 -0.75 4.32 3.95 1b45A29 LYS 10 HB2 -0.77 0.09 0.24 -0.04 1.87 1.39 1b45A29 LYS 10 HB3 -0.55 0.07 0.02 -0.04 1.79 1.29 1b45A29 LYS 10 HG2 -0.16 0.04 -0.00 -0.04 1.46 1.29 1b45A29 LYS 10 HG3 -0.14 -0.10 -0.27 -0.04 1.46 0.90 1b45A29 LYS 10 HD2 -0.27 0.03 -0.02 -0.04 1.69 1.39 1b45A29 LYS 10 HD3 -0.11 0.01 -0.03 -0.04 1.68 1.50 1b45A29 LYS 10 HE2 -0.06 -0.03 -0.07 -0.04 2.99 2.79 1b45A29 LYS 10 HE3 -0.28 0.03 -0.01 -0.04 2.99 2.70 1b45A29 TYR 11 H -0.20 0.63 0.25 -0.55 8.29 8.42 1b45A29 TYR 11 HA 0.03 0.16 0.26 -0.75 4.56 4.24 1b45A29 TYR 11 HB2 0.06 -0.00 -0.03 -0.04 3.06 3.05 1b45A29 TYR 11 HB3 0.04 -0.03 -0.01 -0.04 2.98 2.94 1b45A29 TYR 11 HD2 0.03 0.04 0.03 -0.04 7.15 7.21 1b45A29 TYR 11 HE2 0.02 0.01 -0.01 -0.04 6.85 6.83 1b45A29 TYR 12 H 0.19 -0.01 -0.84 -0.55 8.29 7.07 1b45A29 TYR 12 HA 0.07 0.01 0.17 -0.75 4.56 4.05 1b45A29 TYR 12 HB2 0.03 0.12 -0.21 -0.04 3.06 2.96 1b45A29 TYR 12 HB3 0.01 -0.04 -0.04 -0.04 2.98 2.86 1b45A29 TYR 12 HD2 0.01 -0.04 -0.13 -0.04 7.15 6.95 1b45A29 TYR 12 HE2 -0.00 -0.01 -0.28 -0.04 6.85 6.51 1b45A29 SER 13 H -0.18 0.77 0.38 -0.55 8.46 8.90 1b45A29 SER 13 HA -0.13 0.13 0.52 -0.75 4.49 4.26 1b45A29 SER 13 HB2 -0.06 0.03 0.20 -0.04 3.95 4.07 1b45A29 SER 13 HB3 -0.05 -0.05 0.19 -0.04 3.93 3.98 1b45A29 CYS 14 H -1.00 0.11 -0.53 -0.55 8.50 6.53 1b45A29 CYS 14 HA -0.20 0.22 0.58 -0.75 4.58 4.43 1b45A29 CYS 14 HB2 -0.48 -0.07 -0.02 -0.04 2.97 2.35 1b45A29 CYS 14 HB3 -0.13 0.02 0.03 -0.04 2.97 2.85