============================================================================= 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 4.174 6.431 0.543 -99.200 -91.000 TYR 11 0.840 -0.793 -1.252 7.307 -99.200 -91.000 TYR 12 0.840 4.921 -1.744 -2.218 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b45A5 GLY 1 HA2 -0.03 -0.06 0.14 -0.51 4.01 3.56 1b45A5 GLY 1 HA3 -0.03 -0.06 0.22 -0.51 4.01 3.63 1b45A5 ARG 2 H -0.05 0.66 0.30 -0.55 8.46 8.82 1b45A5 ARG 2 HA -0.02 0.11 0.37 -0.75 4.34 4.05 1b45A5 ARG 2 HB2 -0.07 -0.09 -0.03 -0.04 1.90 1.67 1b45A5 ARG 2 HB3 -0.04 0.17 0.01 -0.04 1.80 1.90 1b45A5 ARG 2 HG2 -0.05 -0.03 -0.28 -0.04 1.67 1.27 1b45A5 ARG 2 HG3 -0.08 -0.06 -0.32 -0.04 1.67 1.17 1b45A5 ARG 2 HD2 -0.07 -0.03 -0.12 -0.04 3.22 2.96 1b45A5 ARG 2 HD3 -0.10 -0.04 -0.19 -0.04 3.22 2.84 1b45A5 CYS 3 H -0.07 0.36 0.29 -0.55 8.50 8.54 1b45A5 CYS 3 HA -0.14 0.15 0.76 -0.75 4.58 4.60 1b45A5 CYS 3 HB2 -0.00 0.05 -0.06 -0.04 2.97 2.91 1b45A5 CYS 3 HB3 0.06 0.21 0.03 -0.04 2.97 3.24 1b45A5 CYS 4 H -0.23 0.20 -0.03 -0.55 8.50 7.89 1b45A5 CYS 4 HA -0.45 0.07 0.69 -0.75 4.58 4.14 1b45A5 CYS 4 HB2 -0.23 0.01 -0.30 -0.04 2.97 2.41 1b45A5 CYS 4 HB3 -0.14 0.02 0.11 -0.04 2.97 2.93 1b45A5 HIS 5 H 0.36 0.66 0.29 -0.55 8.41 9.18 1b45A5 HIS 5 HA 0.15 0.17 0.27 -0.75 4.63 4.46 1b45A5 HIS 5 HB2 0.06 0.04 0.17 -0.04 3.26 3.50 1b45A5 HIS 5 HB3 0.05 0.19 0.19 -0.04 3.20 3.58 1b45A5 HIS 5 HD2 0.09 -0.10 -0.00 -0.04 6.97 6.91 1b45A5 HIS 5 HE1 0.02 0.06 -0.04 -0.04 7.75 7.75 1b45A5 PRO 6 HA 0.09 0.24 0.27 -0.51 4.44 4.54 1b45A5 PRO 6 HB2 -0.02 0.04 0.10 -0.04 2.28 2.36 1b45A5 PRO 6 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 1b45A5 PRO 6 HG2 -0.01 0.04 0.01 -0.04 2.03 2.02 1b45A5 PRO 6 HG3 0.02 0.07 0.06 -0.04 2.03 2.13 1b45A5 PRO 6 HD2 0.09 0.12 0.21 -0.04 3.68 4.06 1b45A5 PRO 6 HD3 0.14 0.16 0.15 -0.04 3.65 4.06 1b45A5 ALA 7 H -0.20 0.04 -0.61 -0.55 8.40 7.09 1b45A5 ALA 7 HA -0.06 0.15 0.61 -0.75 4.34 4.28 1b45A5 ALA 7 HB3 -0.37 0.00 0.01 -0.04 1.41 1.01 1b45A5 CYS 8 H 0.23 0.39 -0.16 -0.55 8.50 8.41 1b45A5 CYS 8 HA 0.22 0.10 0.76 -0.75 4.58 4.91 1b45A5 CYS 8 HB2 0.33 0.06 0.04 -0.04 2.97 3.35 1b45A5 CYS 8 HB3 0.27 -0.07 -0.47 -0.04 2.97 2.65 1b45A5 GLY 9 H 0.16 0.17 -0.00 -0.55 8.43 8.21 1b45A5 GLY 9 HA2 0.03 0.24 0.55 -0.51 4.01 4.31 1b45A5 GLY 9 HA3 0.02 0.04 0.35 -0.51 4.01 3.90 1b45A5 LYS 10 H -0.16 0.17 0.12 -0.55 8.42 8.00 1b45A5 LYS 10 HA -0.09 0.24 0.57 -0.75 4.32 4.28 1b45A5 LYS 10 HB2 -0.49 -0.00 0.05 -0.04 1.87 1.39 1b45A5 LYS 10 HB3 -0.22 0.06 0.16 -0.04 1.79 1.75 1b45A5 LYS 10 HG2 -0.12 -0.07 0.04 -0.04 1.46 1.27 1b45A5 LYS 10 HG3 -0.12 0.03 0.03 -0.04 1.46 1.36 1b45A5 LYS 10 HD2 -0.07 0.01 -0.17 -0.04 1.69 1.42 1b45A5 LYS 10 HD3 -0.06 0.01 -0.03 -0.04 1.68 1.56 1b45A5 LYS 10 HE2 -0.06 -0.01 0.01 -0.04 2.99 2.89 1b45A5 LYS 10 HE3 -0.07 0.04 0.04 -0.04 2.99 2.95 1b45A5 TYR 11 H -0.01 -0.04 -0.77 -0.55 8.29 6.92 1b45A5 TYR 11 HA 0.05 0.25 0.63 -0.75 4.56 4.73 1b45A5 TYR 11 HB2 0.07 -0.09 -0.06 -0.04 3.06 2.93 1b45A5 TYR 11 HB3 0.04 0.04 0.06 -0.04 2.98 3.08 1b45A5 TYR 11 HD2 0.03 -0.01 -0.01 -0.04 7.15 7.12 1b45A5 TYR 11 HE2 0.02 0.02 -0.03 -0.04 6.85 6.82 1b45A5 TYR 12 H 0.19 0.26 -0.56 -0.55 8.29 7.63 1b45A5 TYR 12 HA 0.07 -0.00 0.45 -0.75 4.56 4.33 1b45A5 TYR 12 HB2 0.05 0.29 0.11 -0.04 3.06 3.47 1b45A5 TYR 12 HB3 0.01 0.06 0.17 -0.04 2.98 3.18 1b45A5 TYR 12 HD2 0.04 0.04 -0.07 -0.04 7.15 7.13 1b45A5 TYR 12 HE2 0.03 0.00 -0.11 -0.04 6.85 6.73 1b45A5 SER 13 H -0.14 0.67 0.41 -0.55 8.46 8.85 1b45A5 SER 13 HA 0.01 0.19 0.51 -0.75 4.49 4.45 1b45A5 SER 13 HB2 -0.02 -0.18 0.20 -0.04 3.95 3.90 1b45A5 SER 13 HB3 0.00 0.01 0.17 -0.04 3.93 4.07 1b45A5 CYS 14 H -0.41 0.13 -0.16 -0.55 8.50 7.51 1b45A5 CYS 14 HA -0.11 0.21 0.57 -0.75 4.58 4.50 1b45A5 CYS 14 HB2 -0.16 0.02 0.04 -0.04 2.97 2.83 1b45A5 CYS 14 HB3 -0.21 0.01 -0.03 -0.04 2.97 2.70