============================================================================= 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 4.363 6.290 0.676 -99.200 -91.000 TYR 11 0.840 -1.746 0.520 6.689 -99.200 -91.000 TYR 12 0.840 4.355 -1.598 -2.405 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b45A41 GLY 1 HA2 -0.01 -0.07 0.15 -0.51 4.01 3.57 1b45A41 GLY 1 HA3 0.00 -0.06 0.24 -0.51 4.01 3.68 1b45A41 ARG 2 H -0.03 0.70 0.33 -0.55 8.46 8.91 1b45A41 ARG 2 HA -0.04 0.17 0.35 -0.75 4.34 4.06 1b45A41 ARG 2 HB2 -0.12 -0.11 0.02 -0.04 1.90 1.65 1b45A41 ARG 2 HB3 -0.06 0.19 0.04 -0.04 1.80 1.93 1b45A41 ARG 2 HG2 -0.05 -0.04 -0.28 -0.04 1.67 1.26 1b45A41 ARG 2 HG3 -0.08 -0.08 -0.31 -0.04 1.67 1.16 1b45A41 ARG 2 HD2 -0.07 -0.03 -0.12 -0.04 3.22 2.95 1b45A41 ARG 2 HD3 -0.05 0.07 -0.11 -0.04 3.22 3.08 1b45A41 CYS 3 H -0.18 0.49 0.35 -0.55 8.50 8.61 1b45A41 CYS 3 HA -0.17 0.10 0.36 -0.75 4.58 4.11 1b45A41 CYS 3 HB2 -0.09 0.18 -0.04 -0.04 2.97 2.97 1b45A41 CYS 3 HB3 -0.05 -0.00 -0.29 -0.04 2.97 2.59 1b45A41 CYS 4 H -0.21 0.19 0.14 -0.55 8.50 8.07 1b45A41 CYS 4 HA -0.63 0.11 0.86 -0.75 4.58 4.17 1b45A41 CYS 4 HB2 -0.03 0.02 0.04 -0.04 2.97 2.97 1b45A41 CYS 4 HB3 -0.05 0.07 0.21 -0.04 2.97 3.16 1b45A41 HIS 5 H -0.01 0.15 0.13 -0.55 8.41 8.14 1b45A41 HIS 5 HA 0.14 0.34 1.00 -0.75 4.63 5.36 1b45A41 HIS 5 HB2 0.05 0.07 0.12 -0.04 3.26 3.46 1b45A41 HIS 5 HB3 0.05 0.06 -0.01 -0.04 3.20 3.26 1b45A41 HIS 5 HD2 0.02 0.06 0.00 -0.04 6.97 7.00 1b45A41 HIS 5 HE1 0.01 0.07 -0.07 -0.04 7.75 7.72 1b45A41 PRO 6 HA 0.09 0.12 -0.03 -0.51 4.44 4.11 1b45A41 PRO 6 HB2 0.00 0.06 0.07 -0.04 2.28 2.37 1b45A41 PRO 6 HB3 -0.03 0.06 0.05 -0.04 2.02 2.06 1b45A41 PRO 6 HG2 0.03 0.04 0.00 -0.04 2.03 2.06 1b45A41 PRO 6 HG3 0.02 0.08 0.06 -0.04 2.03 2.15 1b45A41 PRO 6 HD2 0.10 0.10 0.20 -0.04 3.68 4.05 1b45A41 PRO 6 HD3 0.14 0.22 0.20 -0.04 3.65 4.17 1b45A41 ALA 7 H 0.27 0.06 -0.62 -0.55 8.40 7.57 1b45A41 ALA 7 HA 0.07 0.16 0.64 -0.75 4.34 4.46 1b45A41 ALA 7 HB3 0.03 0.01 0.02 -0.04 1.41 1.43 1b45A41 CYS 8 H 0.30 0.38 -0.11 -0.55 8.50 8.53 1b45A41 CYS 8 HA 0.15 0.18 0.41 -0.75 4.58 4.56 1b45A41 CYS 8 HB2 0.16 0.13 0.16 -0.04 2.97 3.38 1b45A41 CYS 8 HB3 0.17 -0.13 -0.02 -0.04 2.97 2.95 1b45A41 GLY 9 H 0.14 0.56 -0.01 -0.55 8.43 8.58 1b45A41 GLY 9 HA2 0.09 0.02 0.39 -0.51 4.01 4.00 1b45A41 GLY 9 HA3 0.10 0.09 0.33 -0.51 4.01 4.02 1b45A41 LYS 10 H 0.09 0.19 0.29 -0.55 8.42 8.44 1b45A41 LYS 10 HA 0.01 0.06 0.30 -0.75 4.32 3.94 1b45A41 LYS 10 HB2 -0.06 0.16 0.12 -0.04 1.87 2.06 1b45A41 LYS 10 HB3 -0.11 0.01 0.18 -0.04 1.79 1.83 1b45A41 LYS 10 HG2 -0.01 0.01 0.01 -0.04 1.46 1.43 1b45A41 LYS 10 HG3 0.02 -0.09 -0.28 -0.04 1.46 1.07 1b45A41 LYS 10 HD2 -0.03 0.01 -0.00 -0.04 1.69 1.62 1b45A41 LYS 10 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.58 1b45A41 LYS 10 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.95 1b45A41 LYS 10 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.90 1b45A41 TYR 11 H 0.21 0.18 -0.47 -0.55 8.29 7.66 1b45A41 TYR 11 HA 0.01 0.22 0.62 -0.75 4.56 4.65 1b45A41 TYR 11 HB2 0.02 -0.12 -0.15 -0.04 3.06 2.77 1b45A41 TYR 11 HB3 -0.02 -0.02 -0.09 -0.04 2.98 2.81 1b45A41 TYR 11 HD2 0.01 0.04 -0.20 -0.04 7.15 6.95 1b45A41 TYR 11 HE2 0.01 -0.00 -0.05 -0.04 6.85 6.76 1b45A41 TYR 12 H 0.24 0.45 0.19 -0.55 8.29 8.63 1b45A41 TYR 12 HA 0.01 0.02 0.42 -0.75 4.56 4.25 1b45A41 TYR 12 HB2 0.04 0.07 0.07 -0.04 3.06 3.21 1b45A41 TYR 12 HB3 0.03 -0.05 0.13 -0.04 2.98 3.05 1b45A41 TYR 12 HD2 0.02 0.00 -0.34 -0.04 7.15 6.79 1b45A41 TYR 12 HE2 0.02 0.11 -0.18 -0.04 6.85 6.75 1b45A41 SER 13 H -0.40 0.51 0.48 -0.55 8.46 8.52 1b45A41 SER 13 HA -0.04 0.17 0.81 -0.75 4.49 4.68 1b45A41 SER 13 HB2 -0.10 -0.12 0.18 -0.04 3.95 3.87 1b45A41 SER 13 HB3 -0.06 -0.00 0.19 -0.04 3.93 4.02 1b45A41 CYS 14 H -0.91 0.12 0.09 -0.55 8.50 7.24 1b45A41 CYS 14 HA -0.15 0.24 0.55 -0.75 4.58 4.47 1b45A41 CYS 14 HB2 -0.48 -0.01 0.16 -0.04 2.97 2.59 1b45A41 CYS 14 HB3 -0.14 0.04 0.07 -0.04 2.97 2.91