============================================================================= 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 5.040 6.199 0.059 -99.200 -91.000 TYR 11 0.840 -3.234 0.350 5.659 -99.200 -91.000 TYR 12 0.840 5.296 -1.417 -1.508 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b45A10 GLY 1 HA2 -0.08 -0.06 0.17 -0.51 4.01 3.54 1b45A10 GLY 1 HA3 -0.14 -0.07 0.25 -0.51 4.01 3.54 1b45A10 ARG 2 H -0.06 0.62 0.30 -0.55 8.46 8.77 1b45A10 ARG 2 HA 0.02 0.22 0.43 -0.75 4.34 4.26 1b45A10 ARG 2 HB2 -0.02 -0.11 0.08 -0.04 1.90 1.81 1b45A10 ARG 2 HB3 -0.01 0.09 0.06 -0.04 1.80 1.90 1b45A10 ARG 2 HG2 -0.03 -0.02 -0.08 -0.04 1.67 1.51 1b45A10 ARG 2 HG3 -0.03 -0.02 -0.15 -0.04 1.67 1.43 1b45A10 ARG 2 HD2 -0.02 0.03 -0.04 -0.04 3.22 3.15 1b45A10 ARG 2 HD3 -0.02 -0.01 -0.05 -0.04 3.22 3.10 1b45A10 CYS 3 H 0.02 0.27 0.17 -0.55 8.50 8.42 1b45A10 CYS 3 HA -0.04 0.06 0.53 -0.75 4.58 4.37 1b45A10 CYS 3 HB2 0.01 0.14 -0.19 -0.04 2.97 2.89 1b45A10 CYS 3 HB3 0.13 0.09 -0.27 -0.04 2.97 2.89 1b45A10 CYS 4 H -0.07 0.17 0.08 -0.55 8.50 8.13 1b45A10 CYS 4 HA 0.22 0.27 0.64 -0.75 4.58 4.96 1b45A10 CYS 4 HB2 0.03 0.01 0.07 -0.04 2.97 3.04 1b45A10 CYS 4 HB3 0.09 0.04 0.16 -0.04 2.97 3.22 1b45A10 HIS 5 H 0.19 0.37 -0.02 -0.55 8.41 8.40 1b45A10 HIS 5 HA -0.08 0.25 0.54 -0.75 4.63 4.58 1b45A10 HIS 5 HB2 -0.05 0.03 0.14 -0.04 3.26 3.33 1b45A10 HIS 5 HB3 0.01 0.11 0.01 -0.04 3.20 3.28 1b45A10 HIS 5 HD2 0.01 0.06 -0.03 -0.04 6.97 6.95 1b45A10 HIS 5 HE1 0.02 0.07 -0.13 -0.04 7.75 7.67 1b45A10 PRO 6 HA -0.78 0.17 0.14 -0.51 4.44 3.47 1b45A10 PRO 6 HB2 -0.24 0.05 0.07 -0.04 2.28 2.12 1b45A10 PRO 6 HB3 -0.73 0.09 0.07 -0.04 2.02 1.40 1b45A10 PRO 6 HG2 -0.19 0.03 0.04 -0.04 2.03 1.87 1b45A10 PRO 6 HG3 -0.21 0.09 0.06 -0.04 2.03 1.92 1b45A10 PRO 6 HD2 -0.14 0.12 0.22 -0.04 3.68 3.83 1b45A10 PRO 6 HD3 -0.37 0.21 0.14 -0.04 3.65 3.60 1b45A10 ALA 7 H -0.10 0.13 -0.37 -0.55 8.40 7.52 1b45A10 ALA 7 HA -0.05 0.13 0.43 -0.75 4.34 4.10 1b45A10 ALA 7 HB3 -0.20 0.02 0.04 -0.04 1.41 1.23 1b45A10 CYS 8 H 0.19 0.20 -0.54 -0.55 8.50 7.80 1b45A10 CYS 8 HA 0.17 0.13 0.54 -0.75 4.58 4.68 1b45A10 CYS 8 HB2 0.25 0.21 -0.07 -0.04 2.97 3.32 1b45A10 CYS 8 HB3 0.24 -0.05 -0.32 -0.04 2.97 2.81 1b45A10 GLY 9 H 0.07 0.49 -0.30 -0.55 8.43 8.15 1b45A10 GLY 9 HA2 0.05 0.12 0.35 -0.51 4.01 4.01 1b45A10 GLY 9 HA3 0.04 0.02 0.21 -0.51 4.01 3.76 1b45A10 LYS 10 H -0.06 0.20 0.24 -0.55 8.42 8.24 1b45A10 LYS 10 HA -0.02 0.17 0.49 -0.75 4.32 4.21 1b45A10 LYS 10 HB2 -0.17 0.04 0.17 -0.04 1.87 1.86 1b45A10 LYS 10 HB3 -0.09 -0.02 0.09 -0.04 1.79 1.73 1b45A10 LYS 10 HG2 -0.15 -0.05 0.09 -0.04 1.46 1.32 1b45A10 LYS 10 HG3 -0.47 0.07 -0.03 -0.04 1.46 0.98 1b45A10 LYS 10 HD2 -0.28 0.03 -0.01 -0.04 1.69 1.39 1b45A10 LYS 10 HD3 -0.13 -0.02 0.02 -0.04 1.68 1.52 1b45A10 LYS 10 HE2 -0.09 -0.02 0.01 -0.04 2.99 2.84 1b45A10 LYS 10 HE3 -0.20 0.02 -0.01 -0.04 2.99 2.76 1b45A10 TYR 11 H 0.07 0.32 -0.49 -0.55 8.29 7.64 1b45A10 TYR 11 HA 0.02 0.21 0.67 -0.75 4.56 4.71 1b45A10 TYR 11 HB2 0.05 0.08 -0.03 -0.04 3.06 3.12 1b45A10 TYR 11 HB3 0.03 -0.05 -0.09 -0.04 2.98 2.83 1b45A10 TYR 11 HD2 0.02 0.04 -0.02 -0.04 7.15 7.15 1b45A10 TYR 11 HE2 0.01 -0.03 -0.02 -0.04 6.85 6.77 1b45A10 TYR 12 H 0.21 0.32 -0.56 -0.55 8.29 7.71 1b45A10 TYR 12 HA 0.06 0.02 0.39 -0.75 4.56 4.28 1b45A10 TYR 12 HB2 0.07 -0.20 -0.06 -0.04 3.06 2.83 1b45A10 TYR 12 HB3 0.04 0.20 0.10 -0.04 2.98 3.28 1b45A10 TYR 12 HD2 0.04 -0.02 -0.16 -0.04 7.15 6.97 1b45A10 TYR 12 HE2 0.03 -0.03 -0.19 -0.04 6.85 6.62 1b45A10 SER 13 H -0.14 0.70 0.29 -0.55 8.46 8.76 1b45A10 SER 13 HA -0.27 0.12 0.64 -0.75 4.49 4.23 1b45A10 SER 13 HB2 -0.06 -0.17 0.18 -0.04 3.95 3.85 1b45A10 SER 13 HB3 -0.03 0.15 -0.19 -0.04 3.93 3.82 1b45A10 CYS 14 H -0.09 0.17 0.07 -0.55 8.50 8.10 1b45A10 CYS 14 HA -0.05 0.04 0.18 -0.75 4.58 4.00 1b45A10 CYS 14 HB2 -0.03 0.17 0.14 -0.04 2.97 3.21 1b45A10 CYS 14 HB3 -0.02 0.00 0.05 -0.04 2.97 2.96