============================================================================= 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 3.653 5.795 -0.534 -99.200 -91.000 TYR 11 0.840 1.229 -7.432 5.985 -99.200 -91.000 TYR 12 0.840 4.109 -1.411 -0.266 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b45A8 GLY 1 HA2 0.01 -0.05 0.20 -0.51 4.01 3.66 1b45A8 GLY 1 HA3 0.02 -0.06 0.23 -0.51 4.01 3.69 1b45A8 ARG 2 H 0.02 0.66 0.30 -0.55 8.46 8.88 1b45A8 ARG 2 HA 0.01 0.12 0.47 -0.75 4.34 4.19 1b45A8 ARG 2 HB2 0.01 -0.03 -0.09 -0.04 1.90 1.76 1b45A8 ARG 2 HB3 0.01 -0.07 0.04 -0.04 1.80 1.74 1b45A8 ARG 2 HG2 0.00 0.04 0.07 -0.04 1.67 1.75 1b45A8 ARG 2 HG3 0.01 0.03 -0.32 -0.04 1.67 1.34 1b45A8 ARG 2 HD2 0.00 0.01 -0.03 -0.04 3.22 3.16 1b45A8 ARG 2 HD3 0.01 -0.03 -0.07 -0.04 3.22 3.09 1b45A8 CYS 3 H 0.02 0.22 0.18 -0.55 8.50 8.37 1b45A8 CYS 3 HA -0.12 0.18 0.83 -0.75 4.58 4.73 1b45A8 CYS 3 HB2 -0.05 0.13 -0.04 -0.04 2.97 2.98 1b45A8 CYS 3 HB3 0.03 -0.10 0.17 -0.04 2.97 3.03 1b45A8 CYS 4 H -0.20 0.25 -0.02 -0.55 8.50 7.98 1b45A8 CYS 4 HA 0.21 0.05 0.70 -0.75 4.58 4.79 1b45A8 CYS 4 HB2 0.04 0.00 -0.21 -0.04 2.97 2.76 1b45A8 CYS 4 HB3 0.07 0.03 0.09 -0.04 2.97 3.11 1b45A8 HIS 5 H -0.35 0.55 0.10 -0.55 8.41 8.17 1b45A8 HIS 5 HA -0.01 0.20 0.27 -0.75 4.63 4.33 1b45A8 HIS 5 HB2 -0.07 0.03 0.10 -0.04 3.26 3.28 1b45A8 HIS 5 HB3 -0.02 0.16 0.17 -0.04 3.20 3.46 1b45A8 HIS 5 HD2 0.01 0.09 -0.17 -0.04 6.97 6.85 1b45A8 HIS 5 HE1 -0.03 0.11 -0.08 -0.04 7.75 7.70 1b45A8 PRO 6 HA -1.35 0.13 0.37 -0.51 4.44 3.08 1b45A8 PRO 6 HB2 -0.13 0.04 0.02 -0.04 2.28 2.16 1b45A8 PRO 6 HB3 -0.20 0.06 0.12 -0.04 2.02 1.96 1b45A8 PRO 6 HG2 -0.03 0.06 0.04 -0.04 2.03 2.06 1b45A8 PRO 6 HG3 -0.02 0.08 -0.00 -0.04 2.03 2.05 1b45A8 PRO 6 HD2 -0.04 0.14 0.15 -0.04 3.68 3.89 1b45A8 PRO 6 HD3 -0.00 0.15 0.12 -0.04 3.65 3.88 1b45A8 ALA 7 H 0.09 0.11 -0.68 -0.55 8.40 7.36 1b45A8 ALA 7 HA -0.04 0.15 0.38 -0.75 4.34 4.09 1b45A8 ALA 7 HB3 0.04 0.01 0.04 -0.04 1.41 1.46 1b45A8 CYS 8 H -0.19 0.05 -0.57 -0.55 8.50 7.24 1b45A8 CYS 8 HA 0.01 0.14 0.80 -0.75 4.58 4.77 1b45A8 CYS 8 HB2 -0.09 -0.00 0.16 -0.04 2.97 2.99 1b45A8 CYS 8 HB3 0.02 0.03 0.02 -0.04 2.97 3.00 1b45A8 GLY 9 H -0.10 0.61 0.23 -0.55 8.43 8.63 1b45A8 GLY 9 HA2 -0.01 0.08 0.30 -0.51 4.01 3.87 1b45A8 GLY 9 HA3 0.05 0.08 0.38 -0.51 4.01 4.01 1b45A8 LYS 10 H -0.04 0.17 0.09 -0.55 8.42 8.09 1b45A8 LYS 10 HA 0.10 0.15 0.68 -0.75 4.32 4.49 1b45A8 LYS 10 HB2 -0.24 0.01 0.13 -0.04 1.87 1.73 1b45A8 LYS 10 HB3 -0.14 0.01 0.19 -0.04 1.79 1.81 1b45A8 LYS 10 HG2 -0.03 0.05 -0.06 -0.04 1.46 1.38 1b45A8 LYS 10 HG3 -0.05 -0.03 -0.04 -0.04 1.46 1.30 1b45A8 LYS 10 HD2 -0.07 -0.00 0.02 -0.04 1.69 1.60 1b45A8 LYS 10 HD3 -0.05 0.00 0.02 -0.04 1.68 1.61 1b45A8 LYS 10 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 1b45A8 LYS 10 HE3 -0.03 -0.01 -0.00 -0.04 2.99 2.92 1b45A8 TYR 11 H 0.20 0.67 -0.51 -0.55 8.29 8.11 1b45A8 TYR 11 HA 0.01 0.11 0.38 -0.75 4.56 4.31 1b45A8 TYR 11 HB2 0.04 -0.04 0.03 -0.04 3.06 3.06 1b45A8 TYR 11 HB3 0.01 0.03 0.04 -0.04 2.98 3.02 1b45A8 TYR 11 HD2 0.01 -0.02 0.02 -0.04 7.15 7.12 1b45A8 TYR 11 HE2 0.01 -0.02 0.00 -0.04 6.85 6.80 1b45A8 TYR 12 H -0.05 0.75 0.26 -0.55 8.29 8.70 1b45A8 TYR 12 HA 0.02 0.10 0.22 -0.75 4.56 4.14 1b45A8 TYR 12 HB2 -0.08 -0.02 0.16 -0.04 3.06 3.08 1b45A8 TYR 12 HB3 -0.03 0.14 0.19 -0.04 2.98 3.24 1b45A8 TYR 12 HD2 -0.06 -0.01 -0.34 -0.04 7.15 6.69 1b45A8 TYR 12 HE2 -0.03 0.05 -0.17 -0.04 6.85 6.65 1b45A8 SER 13 H 0.05 0.68 0.33 -0.55 8.46 8.98 1b45A8 SER 13 HA -0.10 0.14 0.30 -0.75 4.49 4.08 1b45A8 SER 13 HB2 -0.01 0.06 0.05 -0.04 3.95 4.01 1b45A8 SER 13 HB3 -0.03 0.03 0.16 -0.04 3.93 4.06 1b45A8 CYS 14 H -0.66 0.06 -0.45 -0.55 8.50 6.90 1b45A8 CYS 14 HA -0.15 0.22 0.49 -0.75 4.58 4.39 1b45A8 CYS 14 HB2 0.15 -0.09 -0.04 -0.04 2.97 2.95 1b45A8 CYS 14 HB3 0.02 0.04 0.02 -0.04 2.97 3.01