============================================================================= 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 3.653 5.771 -0.100 -99.200 -91.000 TYR 11 0.840 -0.392 -1.020 7.030 -99.200 -91.000 TYR 12 0.840 4.837 -1.951 -2.441 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b45A24 GLY 1 HA2 -0.01 -0.06 0.21 -0.51 4.01 3.63 1b45A24 GLY 1 HA3 -0.01 -0.07 0.24 -0.51 4.01 3.66 1b45A24 ARG 2 H -0.02 0.66 0.31 -0.55 8.46 8.86 1b45A24 ARG 2 HA -0.03 0.10 0.39 -0.75 4.34 4.05 1b45A24 ARG 2 HB2 -0.08 0.03 0.08 -0.04 1.90 1.89 1b45A24 ARG 2 HB3 -0.04 0.11 0.10 -0.04 1.80 1.92 1b45A24 ARG 2 HG2 -0.03 -0.04 -0.21 -0.04 1.67 1.36 1b45A24 ARG 2 HG3 -0.04 -0.06 -0.34 -0.04 1.67 1.19 1b45A24 ARG 2 HD2 -0.04 -0.04 -0.12 -0.04 3.22 2.98 1b45A24 ARG 2 HD3 -0.10 -0.04 -0.24 -0.04 3.22 2.79 1b45A24 CYS 3 H -0.09 0.49 0.28 -0.55 8.50 8.62 1b45A24 CYS 3 HA -0.07 0.13 0.50 -0.75 4.58 4.38 1b45A24 CYS 3 HB2 -0.03 0.08 -0.06 -0.04 2.97 2.92 1b45A24 CYS 3 HB3 -0.02 0.11 -0.08 -0.04 2.97 2.94 1b45A24 CYS 4 H -0.23 0.26 -0.18 -0.55 8.50 7.81 1b45A24 CYS 4 HA -0.54 0.01 0.42 -0.75 4.58 3.72 1b45A24 CYS 4 HB2 -0.34 0.06 -0.14 -0.04 2.97 2.51 1b45A24 CYS 4 HB3 -0.11 0.02 0.04 -0.04 2.97 2.88 1b45A24 HIS 5 H 0.08 0.73 0.21 -0.55 8.41 8.88 1b45A24 HIS 5 HA 0.15 0.10 0.18 -0.75 4.63 4.31 1b45A24 HIS 5 HB2 0.06 -0.02 0.15 -0.04 3.26 3.41 1b45A24 HIS 5 HB3 0.05 0.17 0.28 -0.04 3.20 3.65 1b45A24 HIS 5 HD2 0.06 -0.22 -0.25 -0.04 6.97 6.52 1b45A24 HIS 5 HE1 0.02 0.06 -0.05 -0.04 7.75 7.73 1b45A24 PRO 6 HA 0.05 0.12 0.50 -0.51 4.44 4.59 1b45A24 PRO 6 HB2 0.07 0.04 0.03 -0.04 2.28 2.38 1b45A24 PRO 6 HB3 0.03 0.05 0.09 -0.04 2.02 2.15 1b45A24 PRO 6 HG2 0.06 0.07 0.07 -0.04 2.03 2.18 1b45A24 PRO 6 HG3 0.05 0.06 0.03 -0.04 2.03 2.13 1b45A24 PRO 6 HD2 0.15 0.13 0.21 -0.04 3.68 4.14 1b45A24 PRO 6 HD3 0.16 0.14 0.12 -0.04 3.65 4.03 1b45A24 ALA 7 H 0.32 0.12 -0.25 -0.55 8.40 8.04 1b45A24 ALA 7 HA 0.11 0.14 0.48 -0.75 4.34 4.32 1b45A24 ALA 7 HB3 0.17 0.01 0.10 -0.04 1.41 1.66 1b45A24 CYS 8 H 0.07 0.48 -0.51 -0.55 8.50 8.00 1b45A24 CYS 8 HA 0.08 0.18 0.74 -0.75 4.58 4.83 1b45A24 CYS 8 HB2 0.09 0.07 0.10 -0.04 2.97 3.18 1b45A24 CYS 8 HB3 0.12 -0.10 -0.17 -0.04 2.97 2.77 1b45A24 GLY 9 H 0.03 0.60 0.31 -0.55 8.43 8.83 1b45A24 GLY 9 HA2 -0.04 0.09 0.36 -0.51 4.01 3.91 1b45A24 GLY 9 HA3 -0.06 0.16 0.50 -0.51 4.01 4.10 1b45A24 LYS 10 H -0.61 0.24 0.04 -0.55 8.42 7.54 1b45A24 LYS 10 HA -0.17 0.12 0.58 -0.75 4.32 4.09 1b45A24 LYS 10 HB2 -0.40 0.03 0.17 -0.04 1.87 1.63 1b45A24 LYS 10 HB3 -0.17 0.05 0.20 -0.04 1.79 1.82 1b45A24 LYS 10 HG2 -0.13 0.03 0.02 -0.04 1.46 1.34 1b45A24 LYS 10 HG3 -0.19 -0.05 0.06 -0.04 1.46 1.24 1b45A24 LYS 10 HD2 -0.12 0.01 0.05 -0.04 1.69 1.59 1b45A24 LYS 10 HD3 -0.09 0.02 0.05 -0.04 1.68 1.62 1b45A24 LYS 10 HE2 -0.06 0.01 0.01 -0.04 2.99 2.90 1b45A24 LYS 10 HE3 -0.07 -0.01 0.02 -0.04 2.99 2.89 1b45A24 TYR 11 H -0.09 0.38 -0.70 -0.55 8.29 7.33 1b45A24 TYR 11 HA 0.01 0.23 0.67 -0.75 4.56 4.71 1b45A24 TYR 11 HB2 -0.01 -0.05 -0.24 -0.04 3.06 2.72 1b45A24 TYR 11 HB3 -0.01 0.05 0.00 -0.04 2.98 2.98 1b45A24 TYR 11 HD2 0.00 0.09 -0.30 -0.04 7.15 6.90 1b45A24 TYR 11 HE2 0.01 0.05 -0.08 -0.04 6.85 6.79 1b45A24 TYR 12 H 0.12 0.11 0.01 -0.55 8.29 7.98 1b45A24 TYR 12 HA -0.04 0.09 0.37 -0.75 4.56 4.23 1b45A24 TYR 12 HB2 -0.05 0.04 0.20 -0.04 3.06 3.21 1b45A24 TYR 12 HB3 -0.04 0.01 0.23 -0.04 2.98 3.15 1b45A24 TYR 12 HD2 -0.04 0.04 0.02 -0.04 7.15 7.13 1b45A24 TYR 12 HE2 -0.01 -0.00 -0.07 -0.04 6.85 6.73 1b45A24 SER 13 H -0.21 0.76 0.41 -0.55 8.46 8.87 1b45A24 SER 13 HA -0.04 0.12 0.67 -0.75 4.49 4.49 1b45A24 SER 13 HB2 -0.05 -0.13 0.32 -0.04 3.95 4.05 1b45A24 SER 13 HB3 -0.02 -0.00 0.18 -0.04 3.93 4.05 1b45A24 CYS 14 H -0.34 0.20 -0.29 -0.55 8.50 7.53 1b45A24 CYS 14 HA -0.21 0.17 0.28 -0.75 4.58 4.06 1b45A24 CYS 14 HB2 -1.03 -0.05 0.03 -0.04 2.97 1.88 1b45A24 CYS 14 HB3 -0.18 0.02 0.04 -0.04 2.97 2.81