============================================================================= 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 4.697 5.735 -0.881 -99.200 -91.000 TYR 11 0.840 -0.916 -2.136 7.291 -99.200 -91.000 TYR 12 0.840 4.304 -1.584 -0.506 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b45A1 GLY 1 HA2 0.02 -0.05 0.12 -0.51 4.01 3.60 1b45A1 GLY 1 HA3 0.02 -0.08 0.19 -0.51 4.01 3.63 1b45A1 ARG 2 H 0.02 0.23 0.04 -0.55 8.46 8.20 1b45A1 ARG 2 HA 0.01 0.13 0.86 -0.75 4.34 4.58 1b45A1 ARG 2 HB2 0.01 -0.03 0.17 -0.04 1.90 2.02 1b45A1 ARG 2 HB3 0.01 -0.02 0.04 -0.04 1.80 1.79 1b45A1 ARG 2 HG2 0.01 0.06 -0.00 -0.04 1.67 1.69 1b45A1 ARG 2 HG3 0.01 -0.03 -0.20 -0.04 1.67 1.40 1b45A1 ARG 2 HD2 0.00 0.00 -0.03 -0.04 3.22 3.16 1b45A1 ARG 2 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.16 1b45A1 CYS 3 H 0.01 0.55 0.25 -0.55 8.50 8.77 1b45A1 CYS 3 HA -0.09 0.08 0.38 -0.75 4.58 4.20 1b45A1 CYS 3 HB2 -0.02 0.20 0.02 -0.04 2.97 3.13 1b45A1 CYS 3 HB3 0.04 0.11 0.01 -0.04 2.97 3.09 1b45A1 CYS 4 H -0.48 0.20 0.01 -0.55 8.50 7.68 1b45A1 CYS 4 HA 0.20 0.02 0.63 -0.75 4.58 4.67 1b45A1 CYS 4 HB2 0.03 0.04 -0.24 -0.04 2.97 2.76 1b45A1 CYS 4 HB3 0.03 0.02 0.08 -0.04 2.97 3.06 1b45A1 HIS 5 H -0.44 0.49 0.15 -0.55 8.41 8.06 1b45A1 HIS 5 HA -0.24 0.20 0.23 -0.75 4.63 4.07 1b45A1 HIS 5 HB2 -0.14 0.00 0.10 -0.04 3.26 3.18 1b45A1 HIS 5 HB3 -0.08 0.18 0.23 -0.04 3.20 3.49 1b45A1 HIS 5 HD2 -0.02 0.16 -0.18 -0.04 6.97 6.89 1b45A1 HIS 5 HE1 -0.01 0.09 -0.05 -0.04 7.75 7.73 1b45A1 PRO 6 HA -0.91 0.20 0.29 -0.51 4.44 3.51 1b45A1 PRO 6 HB2 -0.13 0.02 0.03 -0.04 2.28 2.17 1b45A1 PRO 6 HB3 -0.14 0.12 0.16 -0.04 2.02 2.12 1b45A1 PRO 6 HG2 -0.10 0.06 0.06 -0.04 2.03 2.01 1b45A1 PRO 6 HG3 -0.28 0.09 0.03 -0.04 2.03 1.83 1b45A1 PRO 6 HD2 -0.13 0.13 0.18 -0.04 3.68 3.82 1b45A1 PRO 6 HD3 -0.28 0.16 0.11 -0.04 3.65 3.60 1b45A1 ALA 7 H 0.07 0.10 -0.65 -0.55 8.40 7.37 1b45A1 ALA 7 HA 0.01 0.14 0.49 -0.75 4.34 4.22 1b45A1 ALA 7 HB3 0.08 0.02 0.04 -0.04 1.41 1.50 1b45A1 CYS 8 H -0.04 0.21 -0.40 -0.55 8.50 7.72 1b45A1 CYS 8 HA 0.11 0.19 0.67 -0.75 4.58 4.79 1b45A1 CYS 8 HB2 0.08 -0.02 -0.23 -0.04 2.97 2.76 1b45A1 CYS 8 HB3 0.16 0.15 -0.11 -0.04 2.97 3.13 1b45A1 GLY 9 H 0.01 0.47 -0.48 -0.55 8.43 7.88 1b45A1 GLY 9 HA2 0.01 0.11 0.32 -0.51 4.01 3.94 1b45A1 GLY 9 HA3 0.01 0.02 0.28 -0.51 4.01 3.82 1b45A1 LYS 10 H -0.45 0.22 0.23 -0.55 8.42 7.87 1b45A1 LYS 10 HA -0.01 0.16 0.78 -0.75 4.32 4.49 1b45A1 LYS 10 HB2 -0.23 0.02 0.19 -0.04 1.87 1.82 1b45A1 LYS 10 HB3 -0.15 0.00 0.01 -0.04 1.79 1.61 1b45A1 LYS 10 HG2 -0.49 -0.06 0.03 -0.04 1.46 0.90 1b45A1 LYS 10 HG3 -1.11 0.06 -0.10 -0.04 1.46 0.27 1b45A1 LYS 10 HD2 -0.19 -0.00 -0.01 -0.04 1.69 1.45 1b45A1 LYS 10 HD3 -0.18 0.01 0.01 -0.04 1.68 1.49 1b45A1 LYS 10 HE2 -0.10 0.01 -0.00 -0.04 2.99 2.86 1b45A1 LYS 10 HE3 -0.09 -0.02 -0.02 -0.04 2.99 2.82 1b45A1 TYR 11 H -0.00 0.46 -0.18 -0.55 8.29 8.02 1b45A1 TYR 11 HA 0.01 0.21 0.76 -0.75 4.56 4.79 1b45A1 TYR 11 HB2 0.04 0.07 0.18 -0.04 3.06 3.32 1b45A1 TYR 11 HB3 0.02 0.06 0.16 -0.04 2.98 3.18 1b45A1 TYR 11 HD2 0.02 0.11 0.01 -0.04 7.15 7.24 1b45A1 TYR 11 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.79 1b45A1 TYR 12 H -0.00 0.34 -0.47 -0.55 8.29 7.60 1b45A1 TYR 12 HA -0.03 0.21 0.58 -0.75 4.56 4.57 1b45A1 TYR 12 HB2 -0.11 -0.10 -0.44 -0.04 3.06 2.37 1b45A1 TYR 12 HB3 -0.09 0.03 -0.20 -0.04 2.98 2.68 1b45A1 TYR 12 HD2 -0.05 -0.07 -0.36 -0.04 7.15 6.62 1b45A1 TYR 12 HE2 -0.03 0.21 -0.07 -0.04 6.85 6.92 1b45A1 SER 13 H 0.04 0.66 0.19 -0.55 8.46 8.80 1b45A1 SER 13 HA -0.11 0.19 0.30 -0.75 4.49 4.12 1b45A1 SER 13 HB2 -0.01 -0.06 0.09 -0.04 3.95 3.92 1b45A1 SER 13 HB3 -0.02 0.03 0.15 -0.04 3.93 4.05 1b45A1 CYS 14 H -0.19 0.06 -0.49 -0.55 8.50 7.33 1b45A1 CYS 14 HA -0.04 0.25 0.63 -0.75 4.58 4.66 1b45A1 CYS 14 HB2 0.29 -0.08 -0.04 -0.04 2.97 3.11 1b45A1 CYS 14 HB3 0.10 0.04 0.01 -0.04 2.97 3.07