============================================================================= 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 3.739 5.947 0.405 -99.200 -91.000 TYR 11 0.840 0.529 -0.776 7.454 -99.200 -91.000 TYR 12 0.840 4.302 -1.926 -2.294 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b45A23 GLY 1 HA2 -0.02 -0.05 0.19 -0.51 4.01 3.61 1b45A23 GLY 1 HA3 -0.03 -0.06 0.22 -0.51 4.01 3.62 1b45A23 ARG 2 H -0.06 0.60 0.26 -0.55 8.46 8.71 1b45A23 ARG 2 HA -0.06 0.17 0.58 -0.75 4.34 4.28 1b45A23 ARG 2 HB2 -0.10 -0.05 -0.13 -0.04 1.90 1.58 1b45A23 ARG 2 HB3 -0.14 -0.09 -0.14 -0.04 1.80 1.39 1b45A23 ARG 2 HG2 -0.09 0.06 -0.12 -0.04 1.67 1.48 1b45A23 ARG 2 HG3 -0.07 0.06 0.04 -0.04 1.67 1.66 1b45A23 ARG 2 HD2 -0.04 -0.01 -0.09 -0.04 3.22 3.04 1b45A23 ARG 2 HD3 -0.04 0.16 -0.48 -0.04 3.22 2.82 1b45A23 CYS 3 H -0.09 0.27 0.16 -0.55 8.50 8.28 1b45A23 CYS 3 HA -0.16 0.17 0.82 -0.75 4.58 4.66 1b45A23 CYS 3 HB2 0.02 0.06 -0.03 -0.04 2.97 2.98 1b45A23 CYS 3 HB3 0.05 0.08 -0.13 -0.04 2.97 2.93 1b45A23 CYS 4 H -0.37 0.28 -0.07 -0.55 8.50 7.80 1b45A23 CYS 4 HA -0.07 0.07 0.80 -0.75 4.58 4.62 1b45A23 CYS 4 HB2 -0.09 0.04 0.09 -0.04 2.97 2.97 1b45A23 CYS 4 HB3 -0.02 0.03 0.03 -0.04 2.97 2.97 1b45A23 HIS 5 H 0.29 0.76 0.19 -0.55 8.41 9.11 1b45A23 HIS 5 HA 0.11 0.11 0.15 -0.75 4.63 4.25 1b45A23 HIS 5 HB2 0.05 -0.02 0.15 -0.04 3.26 3.40 1b45A23 HIS 5 HB3 0.06 0.17 0.30 -0.04 3.20 3.69 1b45A23 HIS 5 HD2 0.04 0.05 -0.03 -0.04 6.97 6.98 1b45A23 HIS 5 HE1 0.07 0.18 -0.08 -0.04 7.75 7.88 1b45A23 PRO 6 HA -0.00 0.12 0.47 -0.51 4.44 4.53 1b45A23 PRO 6 HB2 -0.00 0.04 0.01 -0.04 2.28 2.28 1b45A23 PRO 6 HB3 -0.03 0.05 0.11 -0.04 2.02 2.11 1b45A23 PRO 6 HG2 -0.00 0.07 0.06 -0.04 2.03 2.12 1b45A23 PRO 6 HG3 -0.03 0.06 0.03 -0.04 2.03 2.05 1b45A23 PRO 6 HD2 0.07 0.13 0.20 -0.04 3.68 4.04 1b45A23 PRO 6 HD3 0.10 0.15 0.12 -0.04 3.65 3.97 1b45A23 ALA 7 H 0.06 0.09 -0.39 -0.55 8.40 7.62 1b45A23 ALA 7 HA 0.03 0.15 0.50 -0.75 4.34 4.27 1b45A23 ALA 7 HB3 -0.23 0.01 0.09 -0.04 1.41 1.25 1b45A23 CYS 8 H 0.15 0.47 -0.60 -0.55 8.50 7.97 1b45A23 CYS 8 HA 0.31 0.18 0.70 -0.75 4.58 5.02 1b45A23 CYS 8 HB2 0.23 0.05 0.13 -0.04 2.97 3.33 1b45A23 CYS 8 HB3 0.25 -0.12 -0.14 -0.04 2.97 2.91 1b45A23 GLY 9 H 0.02 0.64 0.33 -0.55 8.43 8.87 1b45A23 GLY 9 HA2 -0.13 0.12 0.41 -0.51 4.01 3.90 1b45A23 GLY 9 HA3 -0.47 0.14 0.51 -0.51 4.01 3.68 1b45A23 LYS 10 H -0.57 0.25 0.11 -0.55 8.42 7.66 1b45A23 LYS 10 HA -0.08 0.18 0.55 -0.75 4.32 4.22 1b45A23 LYS 10 HB2 -0.17 0.02 0.10 -0.04 1.87 1.77 1b45A23 LYS 10 HB3 -0.06 0.07 0.20 -0.04 1.79 1.96 1b45A23 LYS 10 HG2 -0.07 0.04 0.02 -0.04 1.46 1.40 1b45A23 LYS 10 HG3 -0.14 -0.06 0.07 -0.04 1.46 1.29 1b45A23 LYS 10 HD2 -0.03 0.03 0.04 -0.04 1.69 1.69 1b45A23 LYS 10 HD3 -0.04 0.01 0.03 -0.04 1.68 1.63 1b45A23 LYS 10 HE2 -0.05 -0.01 0.03 -0.04 2.99 2.91 1b45A23 LYS 10 HE3 -0.04 0.01 0.03 -0.04 2.99 2.95 1b45A23 TYR 11 H -0.51 -0.03 -0.96 -0.55 8.29 6.24 1b45A23 TYR 11 HA 0.02 0.19 0.58 -0.75 4.56 4.59 1b45A23 TYR 11 HB2 0.04 -0.02 -0.18 -0.04 3.06 2.86 1b45A23 TYR 11 HB3 0.01 0.05 0.03 -0.04 2.98 3.03 1b45A23 TYR 11 HD2 0.04 0.06 -0.22 -0.04 7.15 6.99 1b45A23 TYR 11 HE2 0.03 0.09 -0.06 -0.04 6.85 6.87 1b45A23 TYR 12 H 0.11 0.16 -0.18 -0.55 8.29 7.83 1b45A23 TYR 12 HA 0.01 0.17 0.48 -0.75 4.56 4.47 1b45A23 TYR 12 HB2 -0.00 -0.01 0.21 -0.04 3.06 3.22 1b45A23 TYR 12 HB3 -0.03 0.01 0.21 -0.04 2.98 3.13 1b45A23 TYR 12 HD2 0.00 0.00 -0.01 -0.04 7.15 7.10 1b45A23 TYR 12 HE2 -0.00 0.01 -0.07 -0.04 6.85 6.74 1b45A23 SER 13 H -0.40 0.67 0.44 -0.55 8.46 8.62 1b45A23 SER 13 HA -0.16 0.19 0.71 -0.75 4.49 4.48 1b45A23 SER 13 HB2 -0.10 -0.02 0.18 -0.04 3.95 3.96 1b45A23 SER 13 HB3 -0.05 0.06 0.01 -0.04 3.93 3.90 1b45A23 CYS 14 H -1.02 0.15 -0.04 -0.55 8.50 7.04 1b45A23 CYS 14 HA -0.18 0.23 0.63 -0.75 4.58 4.50 1b45A23 CYS 14 HB2 -0.39 -0.04 0.06 -0.04 2.97 2.56 1b45A23 CYS 14 HB3 -0.08 0.03 0.04 -0.04 2.97 2.91