============================================================================= 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 4.186 6.386 -0.636 -99.200 -91.000 TYR 11 0.840 -1.919 0.639 6.696 -99.200 -91.000 TYR 12 0.840 4.765 -1.663 -1.434 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b45A3 GLY 1 HA2 0.00 -0.07 0.14 -0.51 4.01 3.57 1b45A3 GLY 1 HA3 0.01 -0.05 0.21 -0.51 4.01 3.67 1b45A3 ARG 2 H -0.02 0.58 0.30 -0.55 8.46 8.77 1b45A3 ARG 2 HA -0.03 0.19 0.59 -0.75 4.34 4.33 1b45A3 ARG 2 HB2 -0.08 -0.10 0.01 -0.04 1.90 1.69 1b45A3 ARG 2 HB3 -0.04 0.09 -0.08 -0.04 1.80 1.73 1b45A3 ARG 2 HG2 -0.03 -0.04 -0.11 -0.04 1.67 1.45 1b45A3 ARG 2 HG3 -0.05 -0.03 -0.21 -0.04 1.67 1.34 1b45A3 ARG 2 HD2 -0.03 0.03 -0.08 -0.04 3.22 3.10 1b45A3 ARG 2 HD3 -0.03 -0.01 -0.07 -0.04 3.22 3.08 1b45A3 CYS 3 H -0.16 0.42 0.30 -0.55 8.50 8.51 1b45A3 CYS 3 HA -0.18 0.07 0.46 -0.75 4.58 4.17 1b45A3 CYS 3 HB2 -0.06 0.12 -0.13 -0.04 2.97 2.86 1b45A3 CYS 3 HB3 -0.03 0.02 -0.21 -0.04 2.97 2.71 1b45A3 CYS 4 H -0.34 0.17 0.10 -0.55 8.50 7.89 1b45A3 CYS 4 HA -0.44 0.26 0.80 -0.75 4.58 4.45 1b45A3 CYS 4 HB2 -0.01 0.01 0.05 -0.04 2.97 2.97 1b45A3 CYS 4 HB3 -0.08 0.04 0.18 -0.04 2.97 3.07 1b45A3 HIS 5 H -0.12 0.33 0.10 -0.55 8.41 8.18 1b45A3 HIS 5 HA 0.18 0.27 0.79 -0.75 4.63 5.12 1b45A3 HIS 5 HB2 0.07 0.02 0.08 -0.04 3.26 3.39 1b45A3 HIS 5 HB3 0.06 0.11 0.03 -0.04 3.20 3.35 1b45A3 HIS 5 HD2 0.06 -0.14 -0.11 -0.04 6.97 6.74 1b45A3 HIS 5 HE1 0.01 0.06 -0.00 -0.04 7.75 7.77 1b45A3 PRO 6 HA -0.07 0.25 0.24 -0.51 4.44 4.35 1b45A3 PRO 6 HB2 -0.06 0.04 0.13 -0.04 2.28 2.34 1b45A3 PRO 6 HB3 -0.17 0.05 0.09 -0.04 2.02 1.95 1b45A3 PRO 6 HG2 0.04 0.03 0.00 -0.04 2.03 2.06 1b45A3 PRO 6 HG3 0.02 0.06 0.06 -0.04 2.03 2.12 1b45A3 PRO 6 HD2 0.16 0.09 0.21 -0.04 3.68 4.10 1b45A3 PRO 6 HD3 0.17 0.19 0.16 -0.04 3.65 4.12 1b45A3 ALA 7 H 0.27 0.07 -0.65 -0.55 8.40 7.55 1b45A3 ALA 7 HA 0.08 0.15 0.64 -0.75 4.34 4.46 1b45A3 ALA 7 HB3 0.13 -0.00 0.03 -0.04 1.41 1.52 1b45A3 CYS 8 H 0.17 0.33 -0.14 -0.55 8.50 8.31 1b45A3 CYS 8 HA 0.15 0.09 0.73 -0.75 4.58 4.79 1b45A3 CYS 8 HB2 0.16 0.09 0.02 -0.04 2.97 3.19 1b45A3 CYS 8 HB3 0.21 -0.09 -0.29 -0.04 2.97 2.76 1b45A3 GLY 9 H 0.17 0.14 -0.05 -0.55 8.43 8.14 1b45A3 GLY 9 HA2 0.01 0.23 0.67 -0.51 4.01 4.41 1b45A3 GLY 9 HA3 0.05 0.01 0.35 -0.51 4.01 3.90 1b45A3 LYS 10 H -0.04 0.15 0.06 -0.55 8.42 8.03 1b45A3 LYS 10 HA -0.06 0.18 0.33 -0.75 4.32 4.02 1b45A3 LYS 10 HB2 -0.34 0.01 0.14 -0.04 1.87 1.64 1b45A3 LYS 10 HB3 -0.18 0.06 0.18 -0.04 1.79 1.81 1b45A3 LYS 10 HG2 -0.06 0.03 -0.05 -0.04 1.46 1.33 1b45A3 LYS 10 HG3 -0.07 -0.04 0.06 -0.04 1.46 1.36 1b45A3 LYS 10 HD2 -0.10 0.01 0.04 -0.04 1.69 1.60 1b45A3 LYS 10 HD3 -0.07 0.03 0.02 -0.04 1.68 1.62 1b45A3 LYS 10 HE2 -0.04 0.01 0.01 -0.04 2.99 2.93 1b45A3 LYS 10 HE3 -0.03 0.00 -0.00 -0.04 2.99 2.91 1b45A3 TYR 11 H 0.13 0.24 -0.81 -0.55 8.29 7.30 1b45A3 TYR 11 HA 0.01 0.24 0.55 -0.75 4.56 4.61 1b45A3 TYR 11 HB2 0.01 -0.09 -0.18 -0.04 3.06 2.77 1b45A3 TYR 11 HB3 -0.01 0.05 -0.04 -0.04 2.98 2.94 1b45A3 TYR 11 HD2 0.01 -0.04 -0.11 -0.04 7.15 6.97 1b45A3 TYR 11 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.76 1b45A3 TYR 12 H 0.17 0.22 0.00 -0.55 8.29 8.13 1b45A3 TYR 12 HA -0.01 0.02 0.41 -0.75 4.56 4.22 1b45A3 TYR 12 HB2 0.01 0.20 0.04 -0.04 3.06 3.27 1b45A3 TYR 12 HB3 -0.01 -0.03 0.14 -0.04 2.98 3.04 1b45A3 TYR 12 HD2 -0.02 -0.01 -0.18 -0.04 7.15 6.90 1b45A3 TYR 12 HE2 0.01 -0.11 -0.30 -0.04 6.85 6.41 1b45A3 SER 13 H -0.49 0.69 0.31 -0.55 8.46 8.42 1b45A3 SER 13 HA -0.12 0.15 0.63 -0.75 4.49 4.39 1b45A3 SER 13 HB2 -0.06 0.18 -0.15 -0.04 3.95 3.89 1b45A3 SER 13 HB3 -0.11 -0.08 0.20 -0.04 3.93 3.89 1b45A3 CYS 14 H -0.12 0.18 0.09 -0.55 8.50 8.10 1b45A3 CYS 14 HA -0.09 0.05 0.19 -0.75 4.58 3.97 1b45A3 CYS 14 HB2 -0.23 0.17 0.21 -0.04 2.97 3.08 1b45A3 CYS 14 HB3 -0.10 0.00 0.07 -0.04 2.97 2.90