============================================================================= 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 3.809 5.933 -0.453 -99.200 -91.000 TYR 11 0.840 0.525 -7.251 5.880 -99.200 -91.000 TYR 12 0.840 4.387 -2.637 -1.349 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b45A14 GLY 1 HA2 0.00 -0.05 0.15 -0.51 4.01 3.60 1b45A14 GLY 1 HA3 0.01 -0.05 0.23 -0.51 4.01 3.69 1b45A14 ARG 2 H 0.01 0.62 0.28 -0.55 8.46 8.81 1b45A14 ARG 2 HA -0.01 0.12 0.52 -0.75 4.34 4.22 1b45A14 ARG 2 HB2 -0.00 -0.03 -0.09 -0.04 1.90 1.73 1b45A14 ARG 2 HB3 -0.01 -0.07 -0.02 -0.04 1.80 1.65 1b45A14 ARG 2 HG2 -0.01 0.06 0.05 -0.04 1.67 1.72 1b45A14 ARG 2 HG3 -0.01 0.02 -0.36 -0.04 1.67 1.28 1b45A14 ARG 2 HD2 -0.00 -0.04 -0.08 -0.04 3.22 3.06 1b45A14 ARG 2 HD3 -0.01 0.02 -0.05 -0.04 3.22 3.13 1b45A14 CYS 3 H -0.02 0.20 0.12 -0.55 8.50 8.25 1b45A14 CYS 3 HA -0.10 0.18 0.74 -0.75 4.58 4.64 1b45A14 CYS 3 HB2 -0.02 0.08 -0.06 -0.04 2.97 2.93 1b45A14 CYS 3 HB3 -0.01 -0.08 0.14 -0.04 2.97 2.98 1b45A14 CYS 4 H -0.24 0.29 -0.08 -0.55 8.50 7.92 1b45A14 CYS 4 HA 0.18 0.05 0.75 -0.75 4.58 4.81 1b45A14 CYS 4 HB2 0.04 0.03 0.07 -0.04 2.97 3.06 1b45A14 CYS 4 HB3 0.11 0.05 -0.01 -0.04 2.97 3.08 1b45A14 HIS 5 H -0.17 0.80 0.19 -0.55 8.41 8.69 1b45A14 HIS 5 HA -0.03 0.10 0.16 -0.75 4.63 4.10 1b45A14 HIS 5 HB2 -0.02 -0.02 0.14 -0.04 3.26 3.32 1b45A14 HIS 5 HB3 0.00 0.15 0.28 -0.04 3.20 3.59 1b45A14 HIS 5 HD2 -0.01 -0.20 -0.53 -0.04 6.97 6.18 1b45A14 HIS 5 HE1 0.02 0.04 -0.04 -0.04 7.75 7.72 1b45A14 PRO 6 HA -0.27 0.13 0.43 -0.51 4.44 4.22 1b45A14 PRO 6 HB2 -0.04 0.03 0.00 -0.04 2.28 2.23 1b45A14 PRO 6 HB3 -0.11 0.06 0.09 -0.04 2.02 2.01 1b45A14 PRO 6 HG2 -0.05 0.06 0.06 -0.04 2.03 2.07 1b45A14 PRO 6 HG3 -0.12 0.06 0.02 -0.04 2.03 1.96 1b45A14 PRO 6 HD2 0.03 0.13 0.20 -0.04 3.68 3.99 1b45A14 PRO 6 HD3 -0.01 0.14 0.13 -0.04 3.65 3.87 1b45A14 ALA 7 H 0.19 0.10 -0.29 -0.55 8.40 7.85 1b45A14 ALA 7 HA 0.04 0.13 0.44 -0.75 4.34 4.20 1b45A14 ALA 7 HB3 0.01 0.01 0.10 -0.04 1.41 1.48 1b45A14 CYS 8 H 0.03 0.52 -0.35 -0.55 8.50 8.15 1b45A14 CYS 8 HA 0.07 0.13 0.81 -0.75 4.58 4.83 1b45A14 CYS 8 HB2 0.03 0.07 0.16 -0.04 2.97 3.19 1b45A14 CYS 8 HB3 0.05 0.01 0.07 -0.04 2.97 3.05 1b45A14 GLY 9 H 0.03 0.76 0.40 -0.55 8.43 9.07 1b45A14 GLY 9 HA2 0.02 0.05 0.43 -0.51 4.01 4.01 1b45A14 GLY 9 HA3 0.07 0.08 0.35 -0.51 4.01 4.00 1b45A14 LYS 10 H -0.02 0.16 0.13 -0.55 8.42 8.14 1b45A14 LYS 10 HA -0.06 0.15 0.60 -0.75 4.32 4.26 1b45A14 LYS 10 HB2 -0.25 0.01 0.13 -0.04 1.87 1.71 1b45A14 LYS 10 HB3 -0.20 0.02 0.21 -0.04 1.79 1.77 1b45A14 LYS 10 HG2 -0.07 0.04 -0.02 -0.04 1.46 1.37 1b45A14 LYS 10 HG3 -0.05 -0.04 0.02 -0.04 1.46 1.34 1b45A14 LYS 10 HD2 -0.08 0.01 0.04 -0.04 1.69 1.61 1b45A14 LYS 10 HD3 -0.04 0.00 0.01 -0.04 1.68 1.61 1b45A14 LYS 10 HE2 -0.09 0.01 0.04 -0.04 2.99 2.89 1b45A14 LYS 10 HE3 -0.04 0.00 0.02 -0.04 2.99 2.93 1b45A14 TYR 11 H 0.13 0.78 -0.49 -0.55 8.29 8.16 1b45A14 TYR 11 HA 0.08 0.10 0.45 -0.75 4.56 4.44 1b45A14 TYR 11 HB2 0.03 -0.04 -0.01 -0.04 3.06 3.00 1b45A14 TYR 11 HB3 0.00 0.04 0.03 -0.04 2.98 3.00 1b45A14 TYR 11 HD2 0.01 -0.03 0.00 -0.04 7.15 7.09 1b45A14 TYR 11 HE2 0.01 -0.02 -0.00 -0.04 6.85 6.80 1b45A14 TYR 12 H 0.02 0.62 0.28 -0.55 8.29 8.66 1b45A14 TYR 12 HA 0.01 0.13 0.42 -0.75 4.56 4.36 1b45A14 TYR 12 HB2 -0.07 0.07 0.17 -0.04 3.06 3.19 1b45A14 TYR 12 HB3 -0.02 0.12 0.01 -0.04 2.98 3.05 1b45A14 TYR 12 HD2 -0.03 -0.05 -0.07 -0.04 7.15 6.96 1b45A14 TYR 12 HE2 -0.01 0.05 -0.06 -0.04 6.85 6.79 1b45A14 SER 13 H -0.01 0.81 0.35 -0.55 8.46 9.06 1b45A14 SER 13 HA -0.12 0.14 0.23 -0.75 4.49 3.98 1b45A14 SER 13 HB2 -0.04 0.00 0.01 -0.04 3.95 3.88 1b45A14 SER 13 HB3 -0.05 0.07 0.17 -0.04 3.93 4.08 1b45A14 CYS 14 H -0.69 0.09 -0.57 -0.55 8.50 6.78 1b45A14 CYS 14 HA -0.15 0.24 0.64 -0.75 4.58 4.55 1b45A14 CYS 14 HB2 0.13 -0.04 -0.01 -0.04 2.97 3.01 1b45A14 CYS 14 HB3 0.02 0.03 0.02 -0.04 2.97 3.00