============================================================================= 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 3.811 6.193 0.588 -99.200 -91.000 TYR 11 0.840 -1.103 -0.614 7.236 -99.200 -91.000 TYR 12 0.840 5.078 -1.454 -1.573 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b45A30 GLY 1 HA2 -0.03 -0.07 0.24 -0.51 4.01 3.64 1b45A30 GLY 1 HA3 -0.03 -0.06 0.15 -0.51 4.01 3.57 1b45A30 ARG 2 H -0.04 0.65 0.29 -0.55 8.46 8.80 1b45A30 ARG 2 HA -0.03 0.07 0.34 -0.75 4.34 3.97 1b45A30 ARG 2 HB2 -0.05 -0.04 0.15 -0.04 1.90 1.93 1b45A30 ARG 2 HB3 -0.04 0.15 0.07 -0.04 1.80 1.94 1b45A30 ARG 2 HG2 -0.04 0.01 -0.29 -0.04 1.67 1.31 1b45A30 ARG 2 HG3 -0.06 -0.11 -0.44 -0.04 1.67 1.02 1b45A30 ARG 2 HD2 -0.06 -0.05 -0.15 -0.04 3.22 2.93 1b45A30 ARG 2 HD3 -0.09 0.03 -0.21 -0.04 3.22 2.92 1b45A30 CYS 3 H -0.03 0.42 0.25 -0.55 8.50 8.60 1b45A30 CYS 3 HA -0.14 0.13 0.86 -0.75 4.58 4.68 1b45A30 CYS 3 HB2 0.00 0.02 0.01 -0.04 2.97 2.96 1b45A30 CYS 3 HB3 0.09 0.14 -0.03 -0.04 2.97 3.13 1b45A30 CYS 4 H -0.19 0.16 0.14 -0.55 8.50 8.06 1b45A30 CYS 4 HA -0.12 0.08 0.70 -0.75 4.58 4.49 1b45A30 CYS 4 HB2 -0.06 0.02 -0.31 -0.04 2.97 2.58 1b45A30 CYS 4 HB3 -0.02 0.02 -0.06 -0.04 2.97 2.86 1b45A30 HIS 5 H -0.03 0.14 0.15 -0.55 8.41 8.12 1b45A30 HIS 5 HA 0.17 0.32 0.96 -0.75 4.63 5.33 1b45A30 HIS 5 HB2 0.05 0.07 0.07 -0.04 3.26 3.40 1b45A30 HIS 5 HB3 0.07 0.06 0.02 -0.04 3.20 3.30 1b45A30 HIS 5 HD2 0.04 0.05 -0.00 -0.04 6.97 7.01 1b45A30 HIS 5 HE1 0.06 0.10 -0.11 -0.04 7.75 7.75 1b45A30 PRO 6 HA -0.55 0.20 0.38 -0.51 4.44 3.95 1b45A30 PRO 6 HB2 -0.26 0.03 0.20 -0.04 2.28 2.21 1b45A30 PRO 6 HB3 -0.58 0.06 0.10 -0.04 2.02 1.56 1b45A30 PRO 6 HG2 -0.07 0.03 -0.01 -0.04 2.03 1.94 1b45A30 PRO 6 HG3 -0.07 0.06 0.07 -0.04 2.03 2.05 1b45A30 PRO 6 HD2 0.09 0.08 0.19 -0.04 3.68 4.00 1b45A30 PRO 6 HD3 0.11 0.22 0.17 -0.04 3.65 4.11 1b45A30 ALA 7 H 0.28 0.20 -0.89 -0.55 8.40 7.44 1b45A30 ALA 7 HA -0.01 0.18 0.70 -0.75 4.34 4.45 1b45A30 ALA 7 HB3 -0.18 -0.00 0.05 -0.04 1.41 1.24 1b45A30 CYS 8 H 0.11 0.56 -0.24 -0.55 8.50 8.37 1b45A30 CYS 8 HA 0.14 0.10 0.54 -0.75 4.58 4.61 1b45A30 CYS 8 HB2 0.25 0.11 -0.05 -0.04 2.97 3.24 1b45A30 CYS 8 HB3 0.23 -0.16 -0.24 -0.04 2.97 2.75 1b45A30 GLY 9 H -0.03 0.13 0.03 -0.55 8.43 8.02 1b45A30 GLY 9 HA2 -0.04 0.26 0.83 -0.51 4.01 4.55 1b45A30 GLY 9 HA3 -0.07 0.07 0.34 -0.51 4.01 3.83 1b45A30 LYS 10 H -0.34 0.13 0.12 -0.55 8.42 7.78 1b45A30 LYS 10 HA -0.12 0.23 0.29 -0.75 4.32 3.97 1b45A30 LYS 10 HB2 -0.71 0.01 0.04 -0.04 1.87 1.18 1b45A30 LYS 10 HB3 -0.22 0.07 0.14 -0.04 1.79 1.74 1b45A30 LYS 10 HG2 -0.21 -0.10 0.06 -0.04 1.46 1.16 1b45A30 LYS 10 HG3 -0.17 0.05 0.02 -0.04 1.46 1.33 1b45A30 LYS 10 HD2 -0.08 0.05 -0.02 -0.04 1.69 1.60 1b45A30 LYS 10 HD3 -0.09 0.03 -0.20 -0.04 1.68 1.38 1b45A30 LYS 10 HE2 -0.06 0.02 -0.01 -0.04 2.99 2.90 1b45A30 LYS 10 HE3 -0.05 0.04 -0.03 -0.04 2.99 2.92 1b45A30 TYR 11 H -0.10 -0.00 -0.57 -0.55 8.29 7.07 1b45A30 TYR 11 HA 0.02 0.25 0.72 -0.75 4.56 4.80 1b45A30 TYR 11 HB2 0.04 -0.05 -0.05 -0.04 3.06 2.95 1b45A30 TYR 11 HB3 0.01 0.04 0.11 -0.04 2.98 3.09 1b45A30 TYR 11 HD2 0.02 0.06 -0.04 -0.04 7.15 7.16 1b45A30 TYR 11 HE2 0.02 0.03 -0.03 -0.04 6.85 6.82 1b45A30 TYR 12 H 0.15 0.26 -0.36 -0.55 8.29 7.79 1b45A30 TYR 12 HA 0.03 0.04 0.24 -0.75 4.56 4.12 1b45A30 TYR 12 HB2 0.02 0.17 -0.10 -0.04 3.06 3.11 1b45A30 TYR 12 HB3 -0.00 0.10 0.13 -0.04 2.98 3.16 1b45A30 TYR 12 HD2 0.02 0.04 -0.20 -0.04 7.15 6.98 1b45A30 TYR 12 HE2 0.03 0.04 -0.36 -0.04 6.85 6.51 1b45A30 SER 13 H -0.22 0.71 0.36 -0.55 8.46 8.77 1b45A30 SER 13 HA -0.16 0.16 0.67 -0.75 4.49 4.40 1b45A30 SER 13 HB2 -0.10 0.02 0.15 -0.04 3.95 3.98 1b45A30 SER 13 HB3 -0.07 -0.02 0.16 -0.04 3.93 3.95 1b45A30 CYS 14 H -1.12 0.10 -0.29 -0.55 8.50 6.64 1b45A30 CYS 14 HA -0.21 0.22 0.57 -0.75 4.58 4.41 1b45A30 CYS 14 HB2 -0.29 0.03 0.05 -0.04 2.97 2.72 1b45A30 CYS 14 HB3 -0.11 0.01 0.08 -0.04 2.97 2.91