============================================================================= 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 4.174 6.143 0.431 -99.200 -91.000 TYR 11 0.840 -3.051 0.033 5.728 -99.200 -91.000 TYR 12 0.840 5.309 -1.341 -1.608 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b45A35 GLY 1 HA2 0.01 -0.06 0.23 -0.51 4.01 3.69 1b45A35 GLY 1 HA3 0.02 -0.07 0.13 -0.51 4.01 3.58 1b45A35 ARG 2 H 0.02 0.64 0.31 -0.55 8.46 8.87 1b45A35 ARG 2 HA 0.11 0.13 0.59 -0.75 4.34 4.42 1b45A35 ARG 2 HB2 0.00 -0.07 -0.04 -0.04 1.90 1.76 1b45A35 ARG 2 HB3 -0.00 0.03 0.11 -0.04 1.80 1.90 1b45A35 ARG 2 HG2 0.01 0.04 -0.30 -0.04 1.67 1.38 1b45A35 ARG 2 HG3 -0.01 -0.04 -0.04 -0.04 1.67 1.54 1b45A35 ARG 2 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.13 1b45A35 ARG 2 HD3 -0.02 -0.02 0.06 -0.04 3.22 3.20 1b45A35 CYS 3 H 0.05 0.64 0.32 -0.55 8.50 8.96 1b45A35 CYS 3 HA -0.08 0.16 0.87 -0.75 4.58 4.78 1b45A35 CYS 3 HB2 -0.01 0.02 -0.16 -0.04 2.97 2.77 1b45A35 CYS 3 HB3 0.09 -0.01 -0.37 -0.04 2.97 2.64 1b45A35 CYS 4 H -0.08 0.20 0.01 -0.55 8.50 8.09 1b45A35 CYS 4 HA 0.10 0.04 0.67 -0.75 4.58 4.63 1b45A35 CYS 4 HB2 -0.00 0.04 -0.27 -0.04 2.97 2.70 1b45A35 CYS 4 HB3 0.04 0.01 0.06 -0.04 2.97 3.04 1b45A35 HIS 5 H 0.21 0.49 0.09 -0.55 8.41 8.66 1b45A35 HIS 5 HA 0.09 0.23 0.45 -0.75 4.63 4.65 1b45A35 HIS 5 HB2 0.01 0.04 0.12 -0.04 3.26 3.38 1b45A35 HIS 5 HB3 0.05 0.10 0.03 -0.04 3.20 3.34 1b45A35 HIS 5 HD2 0.02 0.04 -0.04 -0.04 6.97 6.95 1b45A35 HIS 5 HE1 0.00 0.23 -0.04 -0.04 7.75 7.90 1b45A35 PRO 6 HA -0.89 0.15 0.26 -0.51 4.44 3.45 1b45A35 PRO 6 HB2 -0.23 0.04 0.11 -0.04 2.28 2.16 1b45A35 PRO 6 HB3 -0.44 0.05 0.08 -0.04 2.02 1.67 1b45A35 PRO 6 HG2 -0.10 0.04 -0.01 -0.04 2.03 1.91 1b45A35 PRO 6 HG3 -0.09 0.06 0.05 -0.04 2.03 2.01 1b45A35 PRO 6 HD2 -0.01 0.11 0.19 -0.04 3.68 3.93 1b45A35 PRO 6 HD3 -0.03 0.18 0.13 -0.04 3.65 3.89 1b45A35 ALA 7 H 0.16 0.05 -0.68 -0.55 8.40 7.38 1b45A35 ALA 7 HA -0.00 0.16 0.74 -0.75 4.34 4.49 1b45A35 ALA 7 HB3 -0.12 -0.00 0.09 -0.04 1.41 1.34 1b45A35 CYS 8 H 0.04 0.82 -0.49 -0.55 8.50 8.33 1b45A35 CYS 8 HA 0.10 0.04 0.37 -0.75 4.58 4.33 1b45A35 CYS 8 HB2 0.15 0.11 -0.05 -0.04 2.97 3.14 1b45A35 CYS 8 HB3 0.17 -0.14 -0.18 -0.04 2.97 2.78 1b45A35 GLY 9 H 0.12 0.14 0.01 -0.55 8.43 8.15 1b45A35 GLY 9 HA2 0.08 0.25 0.78 -0.51 4.01 4.61 1b45A35 GLY 9 HA3 0.09 0.02 0.42 -0.51 4.01 4.03 1b45A35 LYS 10 H 0.12 0.18 0.10 -0.55 8.42 8.26 1b45A35 LYS 10 HA 0.04 0.20 0.24 -0.75 4.32 4.04 1b45A35 LYS 10 HB2 -0.03 0.00 0.12 -0.04 1.87 1.92 1b45A35 LYS 10 HB3 -0.07 0.07 0.18 -0.04 1.79 1.93 1b45A35 LYS 10 HG2 0.02 0.06 -0.02 -0.04 1.46 1.48 1b45A35 LYS 10 HG3 0.04 -0.09 0.05 -0.04 1.46 1.41 1b45A35 LYS 10 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 1b45A35 LYS 10 HD3 -0.02 0.03 0.03 -0.04 1.68 1.69 1b45A35 LYS 10 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 1b45A35 LYS 10 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 1b45A35 TYR 11 H 0.23 0.05 -0.89 -0.55 8.29 7.12 1b45A35 TYR 11 HA 0.01 0.24 0.67 -0.75 4.56 4.72 1b45A35 TYR 11 HB2 0.02 -0.08 -0.09 -0.04 3.06 2.86 1b45A35 TYR 11 HB3 -0.01 -0.02 0.00 -0.04 2.98 2.91 1b45A35 TYR 11 HD2 0.01 -0.06 -0.13 -0.04 7.15 6.93 1b45A35 TYR 11 HE2 0.00 0.02 -0.04 -0.04 6.85 6.79 1b45A35 TYR 12 H 0.22 0.48 -0.02 -0.55 8.29 8.42 1b45A35 TYR 12 HA 0.02 0.01 0.35 -0.75 4.56 4.18 1b45A35 TYR 12 HB2 0.05 0.15 0.06 -0.04 3.06 3.28 1b45A35 TYR 12 HB3 0.03 0.09 0.21 -0.04 2.98 3.27 1b45A35 TYR 12 HD2 0.02 -0.02 -0.11 -0.04 7.15 7.00 1b45A35 TYR 12 HE2 0.03 0.02 -0.23 -0.04 6.85 6.63 1b45A35 SER 13 H -0.15 0.85 0.42 -0.55 8.46 9.03 1b45A35 SER 13 HA -0.18 0.14 0.56 -0.75 4.49 4.26 1b45A35 SER 13 HB2 -0.08 0.03 0.13 -0.04 3.95 4.00 1b45A35 SER 13 HB3 -0.09 -0.04 0.16 -0.04 3.93 3.92 1b45A35 CYS 14 H -1.13 0.11 -0.37 -0.55 8.50 6.55 1b45A35 CYS 14 HA -0.22 0.23 0.61 -0.75 4.58 4.45 1b45A35 CYS 14 HB2 -0.24 -0.05 -0.01 -0.04 2.97 2.62 1b45A35 CYS 14 HB3 -0.08 0.02 0.04 -0.04 2.97 2.90