============================================================================= 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 2.655 5.948 -0.215 -99.200 -91.000 TYR 11 0.840 -1.369 -5.594 6.820 -99.200 -91.000 TYR 12 0.840 4.839 -1.668 -1.431 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b45A9 GLY 1 HA2 0.01 -0.05 0.18 -0.51 4.01 3.64 1b45A9 GLY 1 HA3 0.02 -0.05 0.24 -0.51 4.01 3.70 1b45A9 ARG 2 H 0.02 0.66 0.29 -0.55 8.46 8.88 1b45A9 ARG 2 HA -0.01 0.10 0.26 -0.75 4.34 3.93 1b45A9 ARG 2 HB2 -0.02 -0.09 0.09 -0.04 1.90 1.84 1b45A9 ARG 2 HB3 -0.01 0.18 0.04 -0.04 1.80 1.97 1b45A9 ARG 2 HG2 -0.00 -0.01 -0.19 -0.04 1.67 1.42 1b45A9 ARG 2 HG3 -0.02 -0.10 -0.33 -0.04 1.67 1.18 1b45A9 ARG 2 HD2 -0.04 0.04 -0.12 -0.04 3.22 3.07 1b45A9 ARG 2 HD3 -0.02 0.04 -0.06 -0.04 3.22 3.14 1b45A9 CYS 3 H -0.02 0.18 0.00 -0.55 8.50 8.11 1b45A9 CYS 3 HA -0.22 0.22 0.87 -0.75 4.58 4.71 1b45A9 CYS 3 HB2 -0.01 0.04 -0.04 -0.04 2.97 2.93 1b45A9 CYS 3 HB3 0.02 -0.09 0.17 -0.04 2.97 3.02 1b45A9 CYS 4 H -0.26 0.34 -0.18 -0.55 8.50 7.85 1b45A9 CYS 4 HA 0.13 0.06 0.82 -0.75 4.58 4.84 1b45A9 CYS 4 HB2 -0.03 -0.00 -0.21 -0.04 2.97 2.69 1b45A9 CYS 4 HB3 0.01 0.04 0.08 -0.04 2.97 3.06 1b45A9 HIS 5 H -0.04 0.80 0.07 -0.55 8.41 8.69 1b45A9 HIS 5 HA 0.11 0.13 0.12 -0.75 4.63 4.24 1b45A9 HIS 5 HB2 -0.00 -0.14 0.06 -0.04 3.26 3.14 1b45A9 HIS 5 HB3 0.03 0.11 0.21 -0.04 3.20 3.51 1b45A9 HIS 5 HD2 0.04 0.19 -0.14 -0.04 6.97 7.02 1b45A9 HIS 5 HE1 0.02 0.06 -0.03 -0.04 7.75 7.76 1b45A9 PRO 6 HA -0.70 0.17 0.66 -0.51 4.44 4.06 1b45A9 PRO 6 HB2 -0.14 0.05 0.08 -0.04 2.28 2.23 1b45A9 PRO 6 HB3 -0.22 0.05 0.10 -0.04 2.02 1.91 1b45A9 PRO 6 HG2 -0.02 0.05 0.02 -0.04 2.03 2.04 1b45A9 PRO 6 HG3 -0.00 0.07 0.05 -0.04 2.03 2.10 1b45A9 PRO 6 HD2 0.09 0.13 0.21 -0.04 3.68 4.06 1b45A9 PRO 6 HD3 0.09 0.16 0.07 -0.04 3.65 3.93 1b45A9 ALA 7 H 0.08 0.05 -0.41 -0.55 8.40 7.57 1b45A9 ALA 7 HA -0.01 0.15 0.54 -0.75 4.34 4.27 1b45A9 ALA 7 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 1b45A9 CYS 8 H -0.08 0.37 -0.91 -0.55 8.50 7.34 1b45A9 CYS 8 HA 0.05 0.12 0.78 -0.75 4.58 4.78 1b45A9 CYS 8 HB2 -0.13 0.05 0.22 -0.04 2.97 3.06 1b45A9 CYS 8 HB3 0.01 0.08 0.14 -0.04 2.97 3.17 1b45A9 GLY 9 H -0.09 0.63 0.36 -0.55 8.43 8.78 1b45A9 GLY 9 HA2 -0.06 0.06 0.39 -0.51 4.01 3.90 1b45A9 GLY 9 HA3 -0.03 0.05 0.38 -0.51 4.01 3.90 1b45A9 LYS 10 H -0.10 0.18 0.08 -0.55 8.42 8.03 1b45A9 LYS 10 HA 0.01 0.15 0.64 -0.75 4.32 4.37 1b45A9 LYS 10 HB2 -0.12 0.00 0.16 -0.04 1.87 1.88 1b45A9 LYS 10 HB3 -0.03 0.02 0.20 -0.04 1.79 1.93 1b45A9 LYS 10 HG2 -0.02 0.04 -0.01 -0.04 1.46 1.42 1b45A9 LYS 10 HG3 -0.05 -0.06 -0.07 -0.04 1.46 1.23 1b45A9 LYS 10 HD2 -0.04 0.01 0.00 -0.04 1.69 1.63 1b45A9 LYS 10 HD3 -0.06 -0.00 0.03 -0.04 1.68 1.61 1b45A9 LYS 10 HE2 -0.03 0.00 0.05 -0.04 2.99 2.96 1b45A9 LYS 10 HE3 -0.01 0.01 0.02 -0.04 2.99 2.96 1b45A9 TYR 11 H 0.13 0.83 -0.60 -0.55 8.29 8.09 1b45A9 TYR 11 HA 0.05 0.09 0.34 -0.75 4.56 4.30 1b45A9 TYR 11 HB2 0.02 -0.04 0.01 -0.04 3.06 3.00 1b45A9 TYR 11 HB3 0.03 0.02 -0.02 -0.04 2.98 2.96 1b45A9 TYR 11 HD2 0.02 0.04 0.10 -0.04 7.15 7.26 1b45A9 TYR 11 HE2 0.01 -0.00 0.01 -0.04 6.85 6.83 1b45A9 TYR 12 H 0.20 0.46 0.12 -0.55 8.29 8.52 1b45A9 TYR 12 HA 0.00 0.20 0.85 -0.75 4.56 4.85 1b45A9 TYR 12 HB2 0.03 0.16 -0.19 -0.04 3.06 3.02 1b45A9 TYR 12 HB3 0.03 -0.02 0.01 -0.04 2.98 2.96 1b45A9 TYR 12 HD2 -0.02 0.08 0.13 -0.04 7.15 7.30 1b45A9 TYR 12 HE2 -0.01 -0.08 -0.09 -0.04 6.85 6.62 1b45A9 SER 13 H 0.12 0.89 0.32 -0.55 8.46 9.24 1b45A9 SER 13 HA -0.06 0.18 0.73 -0.75 4.49 4.58 1b45A9 SER 13 HB2 -0.04 0.00 -0.21 -0.04 3.95 3.66 1b45A9 SER 13 HB3 -0.05 0.07 0.14 -0.04 3.93 4.05 1b45A9 CYS 14 H -0.67 0.06 -0.44 -0.55 8.50 6.90 1b45A9 CYS 14 HA -0.28 0.23 0.45 -0.75 4.58 4.22 1b45A9 CYS 14 HB2 -0.58 -0.05 -0.02 -0.04 2.97 2.28 1b45A9 CYS 14 HB3 -0.29 0.03 0.02 -0.04 2.97 2.69