============================================================================= 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 4.034 5.964 0.859 -99.200 -91.000 TYR 11 0.840 -1.638 -0.251 6.473 -99.200 -91.000 TYR 12 0.840 5.218 -1.573 -1.789 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b45A13 GLY 1 HA2 -0.03 -0.06 0.25 -0.51 4.01 3.66 1b45A13 GLY 1 HA3 -0.03 -0.06 0.15 -0.51 4.01 3.56 1b45A13 ARG 2 H -0.03 0.71 0.33 -0.55 8.46 8.91 1b45A13 ARG 2 HA 0.00 0.07 0.25 -0.75 4.34 3.90 1b45A13 ARG 2 HB2 -0.04 -0.04 0.23 -0.04 1.90 2.02 1b45A13 ARG 2 HB3 -0.02 0.15 0.22 -0.04 1.80 2.11 1b45A13 ARG 2 HG2 -0.02 -0.00 -0.25 -0.04 1.67 1.35 1b45A13 ARG 2 HG3 -0.03 -0.06 -0.25 -0.04 1.67 1.28 1b45A13 ARG 2 HD2 -0.05 0.03 -0.04 -0.04 3.22 3.12 1b45A13 ARG 2 HD3 -0.03 0.03 -0.02 -0.04 3.22 3.16 1b45A13 CYS 3 H -0.04 0.55 0.35 -0.55 8.50 8.82 1b45A13 CYS 3 HA -0.09 0.13 0.62 -0.75 4.58 4.48 1b45A13 CYS 3 HB2 -0.04 0.06 -0.28 -0.04 2.97 2.68 1b45A13 CYS 3 HB3 0.03 -0.02 -0.34 -0.04 2.97 2.59 1b45A13 CYS 4 H -0.17 0.25 -0.14 -0.55 8.50 7.89 1b45A13 CYS 4 HA -0.02 -0.02 0.48 -0.75 4.58 4.26 1b45A13 CYS 4 HB2 -0.10 0.12 -0.19 -0.04 2.97 2.75 1b45A13 CYS 4 HB3 -0.02 0.01 0.02 -0.04 2.97 2.94 1b45A13 HIS 5 H 0.22 0.64 0.16 -0.55 8.41 8.89 1b45A13 HIS 5 HA 0.15 0.16 0.07 -0.75 4.63 4.25 1b45A13 HIS 5 HB2 0.05 0.01 0.08 -0.04 3.26 3.36 1b45A13 HIS 5 HB3 0.06 0.14 0.22 -0.04 3.20 3.59 1b45A13 HIS 5 HD2 0.05 -0.16 -0.89 -0.04 6.97 5.92 1b45A13 HIS 5 HE1 0.03 0.03 -0.03 -0.04 7.75 7.74 1b45A13 PRO 6 HA -0.58 0.08 0.20 -0.51 4.44 3.62 1b45A13 PRO 6 HB2 -0.07 0.04 0.00 -0.04 2.28 2.21 1b45A13 PRO 6 HB3 -0.18 0.06 0.08 -0.04 2.02 1.93 1b45A13 PRO 6 HG2 -0.00 0.06 0.07 -0.04 2.03 2.11 1b45A13 PRO 6 HG3 -0.01 0.07 0.04 -0.04 2.03 2.10 1b45A13 PRO 6 HD2 0.09 0.14 0.18 -0.04 3.68 4.05 1b45A13 PRO 6 HD3 0.14 0.16 0.08 -0.04 3.65 3.99 1b45A13 ALA 7 H 0.10 0.14 -0.29 -0.55 8.40 7.79 1b45A13 ALA 7 HA 0.01 0.16 0.76 -0.75 4.34 4.52 1b45A13 ALA 7 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 1b45A13 CYS 8 H 0.09 0.26 -0.22 -0.55 8.50 8.07 1b45A13 CYS 8 HA 0.29 0.21 0.90 -0.75 4.58 5.22 1b45A13 CYS 8 HB2 -0.08 0.05 -0.05 -0.04 2.97 2.85 1b45A13 CYS 8 HB3 0.15 -0.08 0.04 -0.04 2.97 3.05 1b45A13 GLY 9 H 0.10 0.58 0.35 -0.55 8.43 8.92 1b45A13 GLY 9 HA2 0.02 0.10 0.34 -0.51 4.01 3.96 1b45A13 GLY 9 HA3 0.11 0.16 0.45 -0.51 4.01 4.22 1b45A13 LYS 10 H -0.36 0.25 0.08 -0.55 8.42 7.83 1b45A13 LYS 10 HA -0.09 0.14 0.45 -0.75 4.32 4.07 1b45A13 LYS 10 HB2 -0.36 0.04 0.14 -0.04 1.87 1.64 1b45A13 LYS 10 HB3 -0.15 0.06 0.20 -0.04 1.79 1.85 1b45A13 LYS 10 HG2 -0.09 0.02 0.01 -0.04 1.46 1.36 1b45A13 LYS 10 HG3 -0.15 -0.03 0.08 -0.04 1.46 1.32 1b45A13 LYS 10 HD2 -0.07 0.02 0.04 -0.04 1.69 1.64 1b45A13 LYS 10 HD3 -0.06 0.01 0.02 -0.04 1.68 1.61 1b45A13 LYS 10 HE2 -0.10 -0.00 0.03 -0.04 2.99 2.87 1b45A13 LYS 10 HE3 -0.13 0.01 0.04 -0.04 2.99 2.87 1b45A13 TYR 11 H -0.02 0.19 -0.96 -0.55 8.29 6.95 1b45A13 TYR 11 HA 0.01 0.23 0.66 -0.75 4.56 4.71 1b45A13 TYR 11 HB2 -0.00 -0.04 -0.23 -0.04 3.06 2.75 1b45A13 TYR 11 HB3 -0.01 0.04 -0.05 -0.04 2.98 2.91 1b45A13 TYR 11 HD2 0.01 0.04 -0.22 -0.04 7.15 6.94 1b45A13 TYR 11 HE2 0.01 0.04 -0.08 -0.04 6.85 6.78 1b45A13 TYR 12 H 0.16 0.18 0.07 -0.55 8.29 8.14 1b45A13 TYR 12 HA -0.01 0.00 0.29 -0.75 4.56 4.09 1b45A13 TYR 12 HB2 0.01 0.00 0.22 -0.04 3.06 3.24 1b45A13 TYR 12 HB3 -0.01 0.03 0.24 -0.04 2.98 3.19 1b45A13 TYR 12 HD2 -0.01 -0.02 -0.02 -0.04 7.15 7.06 1b45A13 TYR 12 HE2 0.01 0.00 -0.15 -0.04 6.85 6.67 1b45A13 SER 13 H -0.20 0.76 0.43 -0.55 8.46 8.91 1b45A13 SER 13 HA -0.15 0.13 0.54 -0.75 4.49 4.26 1b45A13 SER 13 HB2 -0.10 0.01 0.28 -0.04 3.95 4.10 1b45A13 SER 13 HB3 -0.08 -0.02 0.22 -0.04 3.93 4.01 1b45A13 CYS 14 H -1.07 0.12 -0.53 -0.55 8.50 6.47 1b45A13 CYS 14 HA -0.23 0.22 0.46 -0.75 4.58 4.28 1b45A13 CYS 14 HB2 -0.60 -0.07 -0.01 -0.04 2.97 2.25 1b45A13 CYS 14 HB3 -0.15 0.02 0.04 -0.04 2.97 2.84