============================================================================= 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 5.243 5.661 0.288 -99.200 -91.000 TYR 11 0.840 -2.066 -3.359 6.967 -99.200 -91.000 TYR 12 0.840 4.196 -2.252 -0.095 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b45A19 GLY 1 HA2 -0.00 -0.04 0.11 -0.51 4.01 3.57 1b45A19 GLY 1 HA3 -0.00 -0.03 0.09 -0.51 4.01 3.56 1b45A19 ARG 2 H 0.00 0.19 0.10 -0.55 8.46 8.20 1b45A19 ARG 2 HA 0.02 0.20 0.92 -0.75 4.34 4.72 1b45A19 ARG 2 HB2 0.00 -0.01 0.02 -0.04 1.90 1.87 1b45A19 ARG 2 HB3 -0.01 -0.03 0.09 -0.04 1.80 1.81 1b45A19 ARG 2 HG2 0.00 0.07 0.05 -0.04 1.67 1.76 1b45A19 ARG 2 HG3 -0.01 -0.04 -0.01 -0.04 1.67 1.58 1b45A19 ARG 2 HD2 -0.03 -0.05 -0.23 -0.04 3.22 2.87 1b45A19 ARG 2 HD3 -0.02 0.01 -0.21 -0.04 3.22 2.96 1b45A19 CYS 3 H 0.03 0.69 0.28 -0.55 8.50 8.95 1b45A19 CYS 3 HA -0.10 0.09 0.20 -0.75 4.58 4.01 1b45A19 CYS 3 HB2 0.00 0.14 -0.01 -0.04 2.97 3.05 1b45A19 CYS 3 HB3 0.08 -0.02 -0.03 -0.04 2.97 2.96 1b45A19 CYS 4 H -0.30 0.24 -0.12 -0.55 8.50 7.78 1b45A19 CYS 4 HA -0.18 0.02 0.32 -0.75 4.58 3.99 1b45A19 CYS 4 HB2 -0.01 0.17 -0.09 -0.04 2.97 2.99 1b45A19 CYS 4 HB3 -0.07 0.00 0.06 -0.04 2.97 2.92 1b45A19 HIS 5 H -0.29 0.82 0.27 -0.55 8.41 8.67 1b45A19 HIS 5 HA -0.19 0.11 0.09 -0.75 4.63 3.89 1b45A19 HIS 5 HB2 -0.08 0.01 0.17 -0.04 3.26 3.33 1b45A19 HIS 5 HB3 -0.07 0.18 0.33 -0.04 3.20 3.59 1b45A19 HIS 5 HD2 -0.03 0.04 -0.02 -0.04 6.97 6.92 1b45A19 HIS 5 HE1 0.01 0.26 -0.31 -0.04 7.75 7.67 1b45A19 PRO 6 HA -0.17 0.13 0.47 -0.51 4.44 4.37 1b45A19 PRO 6 HB2 -0.04 0.04 -0.00 -0.04 2.28 2.24 1b45A19 PRO 6 HB3 0.00 0.06 0.10 -0.04 2.02 2.14 1b45A19 PRO 6 HG2 -0.04 0.07 0.06 -0.04 2.03 2.07 1b45A19 PRO 6 HG3 -0.07 0.06 0.03 -0.04 2.03 2.00 1b45A19 PRO 6 HD2 -0.06 0.13 0.21 -0.04 3.68 3.92 1b45A19 PRO 6 HD3 -0.07 0.14 0.12 -0.04 3.65 3.79 1b45A19 ALA 7 H -0.12 0.08 -0.33 -0.55 8.40 7.49 1b45A19 ALA 7 HA 0.00 0.15 0.37 -0.75 4.34 4.11 1b45A19 ALA 7 HB3 -0.31 0.01 0.08 -0.04 1.41 1.15 1b45A19 CYS 8 H 0.21 0.27 -0.69 -0.55 8.50 7.75 1b45A19 CYS 8 HA 0.22 0.12 0.79 -0.75 4.58 4.95 1b45A19 CYS 8 HB2 0.36 0.06 0.13 -0.04 2.97 3.48 1b45A19 CYS 8 HB3 0.19 0.10 0.05 -0.04 2.97 3.26 1b45A19 GLY 9 H 0.26 0.68 0.30 -0.55 8.43 9.13 1b45A19 GLY 9 HA2 0.12 0.04 0.30 -0.51 4.01 3.96 1b45A19 GLY 9 HA3 0.17 0.12 0.42 -0.51 4.01 4.21 1b45A19 LYS 10 H 0.04 0.19 0.04 -0.55 8.42 8.13 1b45A19 LYS 10 HA -0.13 0.15 0.65 -0.75 4.32 4.24 1b45A19 LYS 10 HB2 -0.27 0.01 0.17 -0.04 1.87 1.74 1b45A19 LYS 10 HB3 -0.23 0.02 0.19 -0.04 1.79 1.73 1b45A19 LYS 10 HG2 -0.03 -0.04 0.03 -0.04 1.46 1.37 1b45A19 LYS 10 HG3 -0.08 0.01 0.04 -0.04 1.46 1.40 1b45A19 LYS 10 HD2 -0.06 0.01 0.01 -0.04 1.69 1.61 1b45A19 LYS 10 HD3 0.00 0.04 -0.15 -0.04 1.68 1.53 1b45A19 LYS 10 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1b45A19 LYS 10 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.92 1b45A19 TYR 11 H 0.10 0.43 -0.87 -0.55 8.29 7.40 1b45A19 TYR 11 HA -0.10 0.12 0.53 -0.75 4.56 4.35 1b45A19 TYR 11 HB2 0.02 -0.05 -0.07 -0.04 3.06 2.92 1b45A19 TYR 11 HB3 -0.00 0.07 -0.09 -0.04 2.98 2.92 1b45A19 TYR 11 HD2 -0.01 -0.04 -0.10 -0.04 7.15 6.96 1b45A19 TYR 11 HE2 -0.01 -0.03 -0.03 -0.04 6.85 6.75 1b45A19 TYR 12 H -0.13 0.61 0.22 -0.55 8.29 8.44 1b45A19 TYR 12 HA 0.05 0.10 -0.01 -0.75 4.56 3.95 1b45A19 TYR 12 HB2 0.01 0.00 -0.16 -0.04 3.06 2.87 1b45A19 TYR 12 HB3 0.04 0.07 0.12 -0.04 2.98 3.16 1b45A19 TYR 12 HD2 0.04 -0.02 -0.15 -0.04 7.15 6.98 1b45A19 TYR 12 HE2 0.02 0.03 -0.01 -0.04 6.85 6.85 1b45A19 SER 13 H 0.18 0.77 0.20 -0.55 8.46 9.06 1b45A19 SER 13 HA 0.09 0.10 0.85 -0.75 4.49 4.77 1b45A19 SER 13 HB2 0.05 -0.07 0.36 -0.04 3.95 4.26 1b45A19 SER 13 HB3 0.04 -0.06 0.16 -0.04 3.93 4.04 1b45A19 CYS 14 H 0.23 0.19 -0.06 -0.55 8.50 8.31 1b45A19 CYS 14 HA 0.05 0.20 0.60 -0.75 4.58 4.68 1b45A19 CYS 14 HB2 0.15 0.02 0.06 -0.04 2.97 3.16 1b45A19 CYS 14 HB3 0.05 0.03 0.06 -0.04 2.97 3.07