============================================================================= 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 4.537 6.108 -0.669 -99.200 -91.000 TYR 11 0.840 0.766 -4.217 7.832 -99.200 -91.000 TYR 12 0.840 3.889 -1.676 -0.526 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b45A4 GLY 1 HA2 0.00 -0.08 0.20 -0.51 4.01 3.62 1b45A4 GLY 1 HA3 0.01 -0.03 0.09 -0.51 4.01 3.57 1b45A4 ARG 2 H 0.00 0.21 0.11 -0.55 8.46 8.24 1b45A4 ARG 2 HA -0.02 0.17 0.90 -0.75 4.34 4.63 1b45A4 ARG 2 HB2 0.00 -0.03 0.05 -0.04 1.90 1.88 1b45A4 ARG 2 HB3 -0.01 -0.03 -0.08 -0.04 1.80 1.64 1b45A4 ARG 2 HG2 -0.01 0.11 -0.10 -0.04 1.67 1.62 1b45A4 ARG 2 HG3 -0.00 -0.00 -0.19 -0.04 1.67 1.43 1b45A4 ARG 2 HD2 -0.00 -0.01 -0.05 -0.04 3.22 3.12 1b45A4 ARG 2 HD3 -0.01 0.01 -0.05 -0.04 3.22 3.14 1b45A4 CYS 3 H -0.02 0.50 0.19 -0.55 8.50 8.62 1b45A4 CYS 3 HA -0.10 0.11 0.35 -0.75 4.58 4.19 1b45A4 CYS 3 HB2 -0.02 0.13 0.08 -0.04 2.97 3.12 1b45A4 CYS 3 HB3 0.04 -0.05 0.14 -0.04 2.97 3.06 1b45A4 CYS 4 H -0.28 0.22 -0.01 -0.55 8.50 7.88 1b45A4 CYS 4 HA 0.20 0.07 0.66 -0.75 4.58 4.75 1b45A4 CYS 4 HB2 0.03 0.01 0.01 -0.04 2.97 2.97 1b45A4 CYS 4 HB3 0.06 0.05 0.15 -0.04 2.97 3.18 1b45A4 HIS 5 H -0.25 0.66 0.17 -0.55 8.41 8.44 1b45A4 HIS 5 HA 0.01 0.21 0.24 -0.75 4.63 4.33 1b45A4 HIS 5 HB2 -0.04 0.02 0.12 -0.04 3.26 3.32 1b45A4 HIS 5 HB3 0.00 0.15 0.19 -0.04 3.20 3.50 1b45A4 HIS 5 HD2 0.02 0.11 -0.15 -0.04 6.97 6.91 1b45A4 HIS 5 HE1 0.01 0.08 -0.02 -0.04 7.75 7.78 1b45A4 PRO 6 HA -1.19 0.16 0.27 -0.51 4.44 3.17 1b45A4 PRO 6 HB2 -0.30 0.05 0.12 -0.04 2.28 2.11 1b45A4 PRO 6 HB3 -0.57 0.07 0.06 -0.04 2.02 1.54 1b45A4 PRO 6 HG2 -0.11 0.04 -0.02 -0.04 2.03 1.90 1b45A4 PRO 6 HG3 -0.11 0.08 0.04 -0.04 2.03 2.00 1b45A4 PRO 6 HD2 -0.01 0.12 0.18 -0.04 3.68 3.93 1b45A4 PRO 6 HD3 -0.08 0.19 0.10 -0.04 3.65 3.82 1b45A4 ALA 7 H 0.09 0.09 -0.65 -0.55 8.40 7.39 1b45A4 ALA 7 HA -0.02 0.12 0.41 -0.75 4.34 4.10 1b45A4 ALA 7 HB3 0.10 0.01 0.03 -0.04 1.41 1.51 1b45A4 CYS 8 H -0.07 0.11 -0.30 -0.55 8.50 7.69 1b45A4 CYS 8 HA 0.05 0.11 0.62 -0.75 4.58 4.61 1b45A4 CYS 8 HB2 0.04 -0.04 0.05 -0.04 2.97 2.99 1b45A4 CYS 8 HB3 0.09 0.17 0.16 -0.04 2.97 3.35 1b45A4 GLY 9 H -0.13 0.39 -0.36 -0.55 8.43 7.78 1b45A4 GLY 9 HA2 -0.07 0.08 0.22 -0.51 4.01 3.73 1b45A4 GLY 9 HA3 0.02 0.13 0.69 -0.51 4.01 4.35 1b45A4 LYS 10 H -0.40 0.19 0.07 -0.55 8.42 7.73 1b45A4 LYS 10 HA -0.05 0.16 0.69 -0.75 4.32 4.36 1b45A4 LYS 10 HB2 -0.58 0.01 0.11 -0.04 1.87 1.37 1b45A4 LYS 10 HB3 -0.24 0.01 0.20 -0.04 1.79 1.72 1b45A4 LYS 10 HG2 -0.09 0.04 -0.04 -0.04 1.46 1.32 1b45A4 LYS 10 HG3 -0.15 -0.04 -0.03 -0.04 1.46 1.21 1b45A4 LYS 10 HD2 -0.09 0.00 0.02 -0.04 1.69 1.58 1b45A4 LYS 10 HD3 -0.07 0.01 0.03 -0.04 1.68 1.60 1b45A4 LYS 10 HE2 -0.04 -0.00 -0.01 -0.04 2.99 2.89 1b45A4 LYS 10 HE3 -0.03 -0.00 -0.00 -0.04 2.99 2.92 1b45A4 TYR 11 H -0.03 0.22 -1.03 -0.55 8.29 6.91 1b45A4 TYR 11 HA 0.06 0.14 0.67 -0.75 4.56 4.68 1b45A4 TYR 11 HB2 0.05 0.07 0.12 -0.04 3.06 3.25 1b45A4 TYR 11 HB3 0.03 0.01 0.05 -0.04 2.98 3.03 1b45A4 TYR 11 HD2 0.03 0.09 0.02 -0.04 7.15 7.25 1b45A4 TYR 11 HE2 0.02 0.00 -0.01 -0.04 6.85 6.81 1b45A4 TYR 12 H 0.05 0.72 0.13 -0.55 8.29 8.64 1b45A4 TYR 12 HA -0.00 0.12 0.34 -0.75 4.56 4.26 1b45A4 TYR 12 HB2 -0.08 -0.06 0.02 -0.04 3.06 2.89 1b45A4 TYR 12 HB3 -0.04 0.06 -0.35 -0.04 2.98 2.62 1b45A4 TYR 12 HD2 -0.09 -0.06 -0.27 -0.04 7.15 6.69 1b45A4 TYR 12 HE2 -0.05 0.04 -0.13 -0.04 6.85 6.67 1b45A4 SER 13 H -0.09 0.69 0.30 -0.55 8.46 8.82 1b45A4 SER 13 HA -0.19 0.19 0.54 -0.75 4.49 4.28 1b45A4 SER 13 HB2 -0.06 -0.11 0.19 -0.04 3.95 3.92 1b45A4 SER 13 HB3 -0.07 0.06 0.21 -0.04 3.93 4.08 1b45A4 CYS 14 H -0.89 0.11 -0.17 -0.55 8.50 7.00 1b45A4 CYS 14 HA -0.17 0.23 0.47 -0.75 4.58 4.35 1b45A4 CYS 14 HB2 0.03 -0.10 0.05 -0.04 2.97 2.92 1b45A4 CYS 14 HB3 -0.01 0.03 0.06 -0.04 2.97 3.00